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SubscribeFrom Concept to Manufacturing: Evaluating Vision-Language Models for Engineering Design
Engineering Design is undergoing a transformative shift with the advent of AI, marking a new era in how we approach product, system, and service planning. Large language models have demonstrated impressive capabilities in enabling this shift. Yet, with text as their only input modality, they cannot leverage the large body of visual artifacts that engineers have used for centuries and are accustomed to. This gap is addressed with the release of multimodal vision language models, such as GPT-4V, enabling AI to impact many more types of tasks. In light of these advancements, this paper presents a comprehensive evaluation of GPT-4V, a vision language model, across a wide spectrum of engineering design tasks, categorized into four main areas: Conceptual Design, System-Level and Detailed Design, Manufacturing and Inspection, and Engineering Education Tasks. Our study assesses GPT-4V's capabilities in design tasks such as sketch similarity analysis, concept selection using Pugh Charts, material selection, engineering drawing analysis, CAD generation, topology optimization, design for additive and subtractive manufacturing, spatial reasoning challenges, and textbook problems. Through this structured evaluation, we not only explore GPT-4V's proficiency in handling complex design and manufacturing challenges but also identify its limitations in complex engineering design applications. Our research establishes a foundation for future assessments of vision language models, emphasizing their immense potential for innovating and enhancing the engineering design and manufacturing landscape. It also contributes a set of benchmark testing datasets, with more than 1000 queries, for ongoing advancements and applications in this field.
Countermind: A Multi-Layered Security Architecture for Large Language Models
The security of Large Language Model (LLM) applications is fundamentally challenged by "form-first" attacks like prompt injection and jailbreaking, where malicious instructions are embedded within user inputs. Conventional defenses, which rely on post hoc output filtering, are often brittle and fail to address the root cause: the model's inability to distinguish trusted instructions from untrusted data. This paper proposes Countermind, a multi-layered security architecture intended to shift defenses from a reactive, post hoc posture to a proactive, pre-inference, and intra-inference enforcement model. The architecture proposes a fortified perimeter designed to structurally validate and transform all inputs, and an internal governance mechanism intended to constrain the model's semantic processing pathways before an output is generated. The primary contributions of this work are conceptual designs for: (1) A Semantic Boundary Logic (SBL) with a mandatory, time-coupled Text Crypter intended to reduce the plaintext prompt injection attack surface, provided all ingestion paths are enforced. (2) A Parameter-Space Restriction (PSR) mechanism, leveraging principles from representation engineering, to dynamically control the LLM's access to internal semantic clusters, with the goal of mitigating semantic drift and dangerous emergent behaviors. (3) A Secure, Self-Regulating Core that uses an OODA loop and a learning security module to adapt its defenses based on an immutable audit log. (4) A Multimodal Input Sandbox and Context-Defense mechanisms to address threats from non-textual data and long-term semantic poisoning. This paper outlines an evaluation plan designed to quantify the proposed architecture's effectiveness in reducing the Attack Success Rate (ASR) for form-first attacks and to measure its potential latency overhead.
BIMgent: Towards Autonomous Building Modeling via Computer-use Agents
Existing computer-use agents primarily focus on general-purpose desktop automation tasks, with limited exploration of their application in highly specialized domains. In particular, the 3D building modeling process in the Architecture, Engineering, and Construction (AEC) sector involves open-ended design tasks and complex interaction patterns within Building Information Modeling (BIM) authoring software, which has yet to be thoroughly addressed by current studies. In this paper, we propose BIMgent, an agentic framework powered by multimodal large language models (LLMs), designed to enable autonomous building model authoring via graphical user interface (GUI) operations. BIMgent automates the architectural building modeling process, including multimodal input for conceptual design, planning of software-specific workflows, and efficient execution of the authoring GUI actions. We evaluate BIMgent on real-world building modeling tasks, including both text-based conceptual design generation and reconstruction from existing building design. The design quality achieved by BIMgent was found to be reasonable. Its operations achieved a 32% success rate, whereas all baseline models failed to complete the tasks (0% success rate). Results demonstrate that BIMgent effectively reduces manual workload while preserving design intent, highlighting its potential for practical deployment in real-world architectural modeling scenarios. Project page: https://tumcms.github.io/BIMgent.github.io/
Graph Neural Network for Stress Predictions in Stiffened Panels Under Uniform Loading
Machine learning (ML) and deep learning (DL) techniques have gained significant attention as reduced order models (ROMs) to computationally expensive structural analysis methods, such as finite element analysis (FEA). Graph neural network (GNN) is a particular type of neural network which processes data that can be represented as graphs. This allows for efficient representation of complex geometries that can change during conceptual design of a structure or a product. In this study, we propose a novel graph embedding technique for efficient representation of 3D stiffened panels by considering separate plate domains as vertices. This approach is considered using Graph Sampling and Aggregation (GraphSAGE) to predict stress distributions in stiffened panels with varying geometries. A comparison between a finite-element-vertex graph representation is conducted to demonstrate the effectiveness of the proposed approach. A comprehensive parametric study is performed to examine the effect of structural geometry on the prediction performance. Our results demonstrate the immense potential of graph neural networks with the proposed graph embedding method as robust reduced-order models for 3D structures.
ViewCraft3D: High-Fidelity and View-Consistent 3D Vector Graphics Synthesis
3D vector graphics play a crucial role in various applications including 3D shape retrieval, conceptual design, and virtual reality interactions due to their ability to capture essential structural information with minimal representation. While recent approaches have shown promise in generating 3D vector graphics, they often suffer from lengthy processing times and struggle to maintain view consistency. To address these limitations, we propose ViewCraft3D (VC3D), an efficient method that leverages 3D priors to generate 3D vector graphics. Specifically, our approach begins with 3D object analysis, employs a geometric extraction algorithm to fit 3D vector graphics to the underlying structure, and applies view-consistent refinement process to enhance visual quality. Our comprehensive experiments demonstrate that VC3D outperforms previous methods in both qualitative and quantitative evaluations, while significantly reducing computational overhead. The resulting 3D sketches maintain view consistency and effectively capture the essential characteristics of the original objects.
CLAY: A Controllable Large-scale Generative Model for Creating High-quality 3D Assets
In the realm of digital creativity, our potential to craft intricate 3D worlds from imagination is often hampered by the limitations of existing digital tools, which demand extensive expertise and efforts. To narrow this disparity, we introduce CLAY, a 3D geometry and material generator designed to effortlessly transform human imagination into intricate 3D digital structures. CLAY supports classic text or image inputs as well as 3D-aware controls from diverse primitives (multi-view images, voxels, bounding boxes, point clouds, implicit representations, etc). At its core is a large-scale generative model composed of a multi-resolution Variational Autoencoder (VAE) and a minimalistic latent Diffusion Transformer (DiT), to extract rich 3D priors directly from a diverse range of 3D geometries. Specifically, it adopts neural fields to represent continuous and complete surfaces and uses a geometry generative module with pure transformer blocks in latent space. We present a progressive training scheme to train CLAY on an ultra large 3D model dataset obtained through a carefully designed processing pipeline, resulting in a 3D native geometry generator with 1.5 billion parameters. For appearance generation, CLAY sets out to produce physically-based rendering (PBR) textures by employing a multi-view material diffusion model that can generate 2K resolution textures with diffuse, roughness, and metallic modalities. We demonstrate using CLAY for a range of controllable 3D asset creations, from sketchy conceptual designs to production ready assets with intricate details. Even first time users can easily use CLAY to bring their vivid 3D imaginations to life, unleashing unlimited creativity.
Declarative Experimentation in Information Retrieval using PyTerrier
The advent of deep machine learning platforms such as Tensorflow and Pytorch, developed in expressive high-level languages such as Python, have allowed more expressive representations of deep neural network architectures. We argue that such a powerful formalism is missing in information retrieval (IR), and propose a framework called PyTerrier that allows advanced retrieval pipelines to be expressed, and evaluated, in a declarative manner close to their conceptual design. Like the aforementioned frameworks that compile deep learning experiments into primitive GPU operations, our framework targets IR platforms as backends in order to execute and evaluate retrieval pipelines. Further, we can automatically optimise the retrieval pipelines to increase their efficiency to suite a particular IR platform backend. Our experiments, conducted on TREC Robust and ClueWeb09 test collections, demonstrate the efficiency benefits of these optimisations for retrieval pipelines involving both the Anserini and Terrier IR platforms.
BridgeNet: A Dataset of Graph-based Bridge Structural Models for Machine Learning Applications
Machine learning (ML) is increasingly used in structural engineering and design, yet its broader adoption is hampered by the lack of openly accessible datasets of structural systems. We introduce BridgeNet, a publicly available graph-based dataset of 20,000 form-found bridge structures aimed at enabling Graph ML and multi-modal learning in the context of conceptual structural design. Each datapoint consists of (i) a pin-jointed equilibrium wireframe model generated with the Combinatorial Equilibrium Modeling (CEM) form-finding method, (ii) a volumetric 3D mesh obtained through force-informed materialization, and (iii) rendered images from two canonical camera angles. The resulting dataset is modality-rich and application-agnostic, supporting tasks such as CEM-specific edge classification and parameter inference, surrogate modeling of form-finding, cross-modal reconstruction between graphs, meshes and images, and generative structural design. BridgeNet addresses a key bottleneck in data-driven applications for structural engineering and design by providing a dataset that facilitates the development of new ML-based approaches for equilibrium bridge structures.
Towards Versatile Graph Learning Approach: from the Perspective of Large Language Models
Graph-structured data are the commonly used and have wide application scenarios in the real world. For these diverse applications, the vast variety of learning tasks, graph domains, and complex graph learning procedures present challenges for human experts when designing versatile graph learning approaches. Facing these challenges, large language models (LLMs) offer a potential solution due to the extensive knowledge and the human-like intelligence. This paper proposes a novel conceptual prototype for designing versatile graph learning methods with LLMs, with a particular focus on the "where" and "how" perspectives. From the "where" perspective, we summarize four key graph learning procedures, including task definition, graph data feature engineering, model selection and optimization, deployment and serving. We then explore the application scenarios of LLMs in these procedures across a wider spectrum. In the "how" perspective, we align the abilities of LLMs with the requirements of each procedure. Finally, we point out the promising directions that could better leverage the strength of LLMs towards versatile graph learning methods.
On the Diagram of Thought
We introduce Diagram of Thought (DoT), a framework that models iterative reasoning in large language models (LLMs) as the construction of a directed acyclic graph (DAG) within a single model. Unlike traditional approaches that represent reasoning as linear chains or trees, DoT organizes propositions, critiques, refinements, and verifications into a cohesive DAG structure, allowing the model to explore complex reasoning pathways while maintaining logical consistency. Each node in the diagram corresponds to a proposition that has been proposed, critiqued, refined, or verified, enabling the LLM to iteratively improve its reasoning through natural language feedback. By leveraging auto-regressive next-token prediction with role-specific tokens, DoT facilitates seamless transitions between proposing ideas and critically evaluating them, providing richer feedback than binary signals. Furthermore, we formalize the DoT framework using Topos Theory, providing a mathematical foundation that ensures logical consistency and soundness in the reasoning process. This approach enhances both the training and inference processes within a single LLM, eliminating the need for multiple models or external control mechanisms. DoT offers a conceptual framework for designing next-generation reasoning-specialized models, emphasizing training efficiency, robust reasoning capabilities, and theoretical grounding. The code is available at https://github.com/diagram-of-thought/diagram-of-thought.
VisTabNet: Adapting Vision Transformers for Tabular Data
Although deep learning models have had great success in natural language processing and computer vision, we do not observe comparable improvements in the case of tabular data, which is still the most common data type used in biological, industrial and financial applications. In particular, it is challenging to transfer large-scale pre-trained models to downstream tasks defined on small tabular datasets. To address this, we propose VisTabNet -- a cross-modal transfer learning method, which allows for adapting Vision Transformer (ViT) with pre-trained weights to process tabular data. By projecting tabular inputs to patch embeddings acceptable by ViT, we can directly apply a pre-trained Transformer Encoder to tabular inputs. This approach eliminates the conceptual cost of designing a suitable architecture for processing tabular data, while reducing the computational cost of training the model from scratch. Experimental results on multiple small tabular datasets (less than 1k samples) demonstrate VisTabNet's superiority, outperforming both traditional ensemble methods and recent deep learning models. The proposed method goes beyond conventional transfer learning practice and shows that pre-trained image models can be transferred to solve tabular problems, extending the boundaries of transfer learning.
Intelligent Design 4.0: Paradigm Evolution Toward the Agentic AI Era
Research and practice in Intelligent Design (ID) have significantly enhanced engineering innovation, efficiency, quality, and productivity over recent decades, fundamentally reshaping how engineering designers think, behave, and interact with design processes. The recent emergence of Foundation Models (FMs), particularly Large Language Models (LLMs), has demonstrated general knowledge-based reasoning capabilities, and open new paths and avenues for further transformation in engineering design. In this context, this paper introduces Intelligent Design 4.0 (ID 4.0) as an emerging paradigm empowered by agentic AI systems. We review the historical evolution of ID across four distinct stages: rule-based expert systems, task-specific machine learning models, large-scale foundation AI models, and the recent emerging paradigm of multi-agent collaboration. We propose a conceptual framework for ID 4.0 and discuss its potential to support end-to-end automation of engineering design processes through coordinated, autonomous multi-agent-based systems. Furthermore, we discuss future perspectives to enhance and fully realize ID 4.0's potential, including more complex design scenarios, more practical design implementations, novel agent coordination mechanisms, and autonomous design goal-setting with better human value alignment. In sum, these insights lay a foundation for advancing Intelligent Design toward greater adaptivity, autonomy, and effectiveness in addressing increasingly complex design challenges.
Conceptual Framework for Autonomous Cognitive Entities
The rapid development and adoption of Generative AI (GAI) technology in the form of chatbots such as ChatGPT and Claude has greatly increased interest in agentic machines. This paper introduces the Autonomous Cognitive Entity (ACE) model, a novel framework for a cognitive architecture, enabling machines and software agents to operate more independently. Drawing inspiration from the OSI model, the ACE framework presents layers of abstraction to conceptualize artificial cognitive architectures. The model is designed to harness the capabilities of the latest generative AI technologies, including large language models (LLMs) and multimodal generative models (MMMs), to build autonomous, agentic systems. The ACE framework comprises six layers: the Aspirational Layer, Global Strategy, Agent Model, Executive Function, Cognitive Control, and Task Prosecution. Each layer plays a distinct role, ranging from setting the moral compass and strategic thinking to task selection and execution. The ACE framework also incorporates mechanisms for handling failures and adapting actions, thereby enhancing the robustness and flexibility of autonomous agents. This paper introduces the conceptual framework and proposes implementation strategies that have been tested and observed in industry. The goal of this paper is to formalize this framework so as to be more accessible.
Interpretable 3D Neural Object Volumes for Robust Conceptual Reasoning
With the rise of deep neural networks, especially in safety-critical applications, robustness and interpretability are crucial to ensure their trustworthiness. Recent advances in 3D-aware classifiers that map image features to volumetric representation of objects, rather than relying solely on 2D appearance, have greatly improved robustness on out-of-distribution (OOD) data. Such classifiers have not yet been studied from the perspective of interpretability. Meanwhile, current concept-based XAI methods often neglect OOD robustness. We aim to address both aspects with CAVE - Concept Aware Volumes for Explanations - a new direction that unifies interpretability and robustness in image classification. We design CAVE as a robust and inherently interpretable classifier that learns sparse concepts from 3D object representation. We further propose 3D Consistency (3D-C), a metric to measure spatial consistency of concepts. Unlike existing metrics that rely on human-annotated parts on images, 3D-C leverages ground-truth object meshes as a common surface to project and compare explanations across concept-based methods. CAVE achieves competitive classification performance while discovering consistent and meaningful concepts across images in various OOD settings. Code available at https://github.com/phamleyennhi/CAVE.
FuseMax: Leveraging Extended Einsums to Optimize Attention Accelerator Design
Attention for transformers is a critical workload that has recently received significant "attention" as a target for custom acceleration. Yet, while prior work succeeds in reducing attention's memory-bandwidth requirements, it creates load imbalance between attention operators (resulting in severe compute under-utilization) and requires on-chip memory that scales with sequence length (which is expected to grow over time). This paper ameliorates these issues, enabling attention with nearly 100% compute utilization, no off-chip memory traffic bottlenecks, and on-chip buffer size requirements that are independent of sequence length. The main conceptual contribution is to use a recently proposed abstraction -- the cascade of Einsums -- to describe, formalize and taxonomize the space of attention algorithms that appear in the literature. In particular, we show how Einsum cascades can be used to infer non-trivial lower bounds on the number of passes a kernel must take through its input data, which has implications for either required on-chip buffer capacity or memory traffic. We show how this notion can be used to meaningfully divide the space of attention algorithms into several categories and use these categories to inform our design process. Based on the above characterization, we propose FuseMax -- a novel mapping of attention onto a spatial array-style architecture. On attention, in an iso-area comparison, FuseMax achieves an average 6.7times speedup over the prior state-of-the-art FLAT while using 79% of the energy. Similarly, on the full end-to-end transformer inference, FuseMax achieves an average 5.3times speedup over FLAT using 83% of the energy.
Automated Formalization via Conceptual Retrieval-Augmented LLMs
Interactive theorem provers (ITPs) require manual formalization, which is labor-intensive and demands expert knowledge. While automated formalization offers a potential solution, it faces two major challenges: model hallucination (e.g., undefined predicates, symbol misuse, and version incompatibility) and the semantic gap caused by ambiguous or missing premises in natural language descriptions. To address these issues, we propose CRAMF, a Concept-driven Retrieval-Augmented Mathematical Formalization framework. CRAMF enhances LLM-based autoformalization by retrieving formal definitions of core mathematical concepts, providing contextual grounding during code generation. However, applying retrieval-augmented generation (RAG) in this setting is non-trivial due to the lack of structured knowledge bases, the polymorphic nature of mathematical concepts, and the high precision required in formal retrieval. We introduce a framework for automatically constructing a concept-definition knowledge base from Mathlib4, the standard mathematical library for the Lean 4 theorem prover, indexing over 26,000 formal definitions and 1,000+ core mathematical concepts. To address conceptual polymorphism, we propose contextual query augmentation with domain- and application-level signals. In addition, we design a dual-channel hybrid retrieval strategy with reranking to ensure accurate and relevant definition retrieval. Experiments on miniF2F, ProofNet, and our newly proposed AdvancedMath benchmark show that CRAMF can be seamlessly integrated into LLM-based autoformalizers, yielding consistent improvements in translation accuracy, achieving up to 62.1% and an average of 29.9% relative improvement.
BindGPT: A Scalable Framework for 3D Molecular Design via Language Modeling and Reinforcement Learning
Generating novel active molecules for a given protein is an extremely challenging task for generative models that requires an understanding of the complex physical interactions between the molecule and its environment. In this paper, we present a novel generative model, BindGPT which uses a conceptually simple but powerful approach to create 3D molecules within the protein's binding site. Our model produces molecular graphs and conformations jointly, eliminating the need for an extra graph reconstruction step. We pretrain BindGPT on a large-scale dataset and fine-tune it with reinforcement learning using scores from external simulation software. We demonstrate how a single pretrained language model can serve at the same time as a 3D molecular generative model, conformer generator conditioned on the molecular graph, and a pocket-conditioned 3D molecule generator. Notably, the model does not make any representational equivariance assumptions about the domain of generation. We show how such simple conceptual approach combined with pretraining and scaling can perform on par or better than the current best specialized diffusion models, language models, and graph neural networks while being two orders of magnitude cheaper to sample.
Layer-wise Minimal Pair Probing Reveals Contextual Grammatical-Conceptual Hierarchy in Speech Representations
Transformer-based speech language models (SLMs) have significantly improved neural speech recognition and understanding. While existing research has examined how well SLMs encode shallow acoustic and phonetic features, the extent to which SLMs encode nuanced syntactic and conceptual features remains unclear. By drawing parallels with linguistic competence assessments for large language models, this study is the first to systematically evaluate the presence of contextual syntactic and semantic features across SLMs for self-supervised learning (S3M), automatic speech recognition (ASR), speech compression (codec), and as the encoder for auditory large language models (AudioLLMs). Through minimal pair designs and diagnostic feature analysis across 71 tasks spanning diverse linguistic levels, our layer-wise and time-resolved analysis uncovers that 1) all speech encode grammatical features more robustly than conceptual ones.
Vi(E)va LLM! A Conceptual Stack for Evaluating and Interpreting Generative AI-based Visualizations
The automatic generation of visualizations is an old task that, through the years, has shown more and more interest from the research and practitioner communities. Recently, large language models (LLM) have become an interesting option for supporting generative tasks related to visualization, demonstrating initial promising results. At the same time, several pitfalls, like the multiple ways of instructing an LLM to generate the desired result, the different perspectives leading the generation (code-based, image-based, grammar-based), and the presence of hallucinations even for the visualization generation task, make their usage less affordable than expected. Following similar initiatives for benchmarking LLMs, this paper copes with the problem of modeling the evaluation of a generated visualization through an LLM. We propose a theoretical evaluation stack, EvaLLM, that decomposes the evaluation effort in its atomic components, characterizes their nature, and provides an overview of how to implement and interpret them. We also designed and implemented an evaluation platform that provides a benchmarking resource for the visualization generation task. The platform supports automatic and manual scoring conducted by multiple assessors to support a fine-grained and semantic evaluation based on the EvaLLM stack. Two case studies on GPT3.5-turbo with Code Interpreter and Llama2-70-b models show the benefits of EvaLLM and illustrate interesting results on the current state-of-the-art LLM-generated visualizations.
I-Design: Personalized LLM Interior Designer
Interior design allows us to be who we are and live how we want - each design is as unique as our distinct personality. However, it is not trivial for non-professionals to express and materialize this since it requires aligning functional and visual expectations with the constraints of physical space; this renders interior design a luxury. To make it more accessible, we present I-Design, a personalized interior designer that allows users to generate and visualize their design goals through natural language communication. I-Design starts with a team of large language model agents that engage in dialogues and logical reasoning with one another, transforming textual user input into feasible scene graph designs with relative object relationships. Subsequently, an effective placement algorithm determines optimal locations for each object within the scene. The final design is then constructed in 3D by retrieving and integrating assets from an existing object database. Additionally, we propose a new evaluation protocol that utilizes a vision-language model and complements the design pipeline. Extensive quantitative and qualitative experiments show that I-Design outperforms existing methods in delivering high-quality 3D design solutions and aligning with abstract concepts that match user input, showcasing its advantages across detailed 3D arrangement and conceptual fidelity.
CreativeConnect: Supporting Reference Recombination for Graphic Design Ideation with Generative AI
Graphic designers often get inspiration through the recombination of references. Our formative study (N=6) reveals that graphic designers focus on conceptual keywords during this process, and want support for discovering the keywords, expanding them, and exploring diverse recombination options of them, while still having room for designers' creativity. We propose CreativeConnect, a system with generative AI pipelines that helps users discover useful elements from the reference image using keywords, recommends relevant keywords, generates diverse recombination options with user-selected keywords, and shows recombinations as sketches with text descriptions. Our user study (N=16) showed that CreativeConnect helped users discover keywords from the reference and generate multiple ideas based on them, ultimately helping users produce more design ideas with higher self-reported creativity compared to the baseline system without generative pipelines. While CreativeConnect was shown effective in ideation, we discussed how CreativeConnect can be extended to support other types of tasks in creativity support.
Erasing Conceptual Knowledge from Language Models
Concept erasure in language models has traditionally lacked a comprehensive evaluation framework, leading to incomplete assessments of effectiveness of erasure methods. We propose an evaluation paradigm centered on three critical criteria: innocence (complete knowledge removal), seamlessness (maintaining conditional fluent generation), and specificity (preserving unrelated task performance). Our evaluation metrics naturally motivate the development of Erasure of Language Memory (ELM), a new method designed to address all three dimensions. ELM employs targeted low-rank updates to alter output distributions for erased concepts while preserving overall model capabilities including fluency when prompted for an erased concept. We demonstrate ELM's efficacy on biosecurity, cybersecurity, and literary domain erasure tasks. Comparative analysis shows that ELM achieves superior performance across our proposed metrics, including near-random scores on erased topic assessments, generation fluency, maintained accuracy on unrelated benchmarks, and robustness under adversarial attacks. Our code, data, and trained models are available at https://elm.baulab.info
COPEN: Probing Conceptual Knowledge in Pre-trained Language Models
Conceptual knowledge is fundamental to human cognition and knowledge bases. However, existing knowledge probing works only focus on evaluating factual knowledge of pre-trained language models (PLMs) and ignore conceptual knowledge. Since conceptual knowledge often appears as implicit commonsense behind texts, designing probes for conceptual knowledge is hard. Inspired by knowledge representation schemata, we comprehensively evaluate conceptual knowledge of PLMs by designing three tasks to probe whether PLMs organize entities by conceptual similarities, learn conceptual properties, and conceptualize entities in contexts, respectively. For the tasks, we collect and annotate 24k data instances covering 393 concepts, which is COPEN, a COnceptual knowledge Probing bENchmark. Extensive experiments on different sizes and types of PLMs show that existing PLMs systematically lack conceptual knowledge and suffer from various spurious correlations. We believe this is a critical bottleneck for realizing human-like cognition in PLMs. COPEN and our codes are publicly released at https://github.com/THU-KEG/COPEN.
AI Agents vs. Agentic AI: A Conceptual Taxonomy, Applications and Challenge
This study critically distinguishes between AI Agents and Agentic AI, offering a structured conceptual taxonomy, application mapping, and challenge analysis to clarify their divergent design philosophies and capabilities. We begin by outlining the search strategy and foundational definitions, characterizing AI Agents as modular systems driven by Large Language Models (LLMs) and Large Image Models (LIMs) for narrow, task-specific automation. Generative AI is positioned as a precursor, with AI Agents advancing through tool integration, prompt engineering, and reasoning enhancements. In contrast, Agentic AI systems represent a paradigmatic shift marked by multi-agent collaboration, dynamic task decomposition, persistent memory, and orchestrated autonomy. Through a sequential evaluation of architectural evolution, operational mechanisms, interaction styles, and autonomy levels, we present a comparative analysis across both paradigms. Application domains such as customer support, scheduling, and data summarization are contrasted with Agentic AI deployments in research automation, robotic coordination, and medical decision support. We further examine unique challenges in each paradigm including hallucination, brittleness, emergent behavior, and coordination failure and propose targeted solutions such as ReAct loops, RAG, orchestration layers, and causal modeling. This work aims to provide a definitive roadmap for developing robust, scalable, and explainable AI agent and Agentic AI-driven systems. >AI Agents, Agent-driven, Vision-Language-Models, Agentic AI Decision Support System, Agentic-AI Applications
Imagine for Me: Creative Conceptual Blending of Real Images and Text via Blended Attention
Blending visual and textual concepts into a new visual concept is a unique and powerful trait of human beings that can fuel creativity. However, in practice, cross-modal conceptual blending for humans is prone to cognitive biases, like design fixation, which leads to local minima in the design space. In this paper, we propose a T2I diffusion adapter "IT-Blender" that can automate the blending process to enhance human creativity. Prior works related to cross-modal conceptual blending are limited in encoding a real image without loss of details or in disentangling the image and text inputs. To address these gaps, IT-Blender leverages pretrained diffusion models (SD and FLUX) to blend the latent representations of a clean reference image with those of the noisy generated image. Combined with our novel blended attention, IT-Blender encodes the real reference image without loss of details and blends the visual concept with the object specified by the text in a disentangled way. Our experiment results show that IT-Blender outperforms the baselines by a large margin in blending visual and textual concepts, shedding light on the new application of image generative models to augment human creativity.
MV-CoRe: Multimodal Visual-Conceptual Reasoning for Complex Visual Question Answering
Complex Visual Question Answering (Complex VQA) tasks, which demand sophisticated multi-modal reasoning and external knowledge integration, present significant challenges for existing large vision-language models (LVLMs) often limited by their reliance on high-level global features. To address this, we propose MV-CoRe (Multimodal Visual-Conceptual Reasoning), a novel model designed to enhance Complex VQA performance through the deep fusion of diverse visual and linguistic information. MV-CoRe meticulously integrates global embeddings from pre-trained Vision Large Models (VLMs) and Language Large Models (LLMs) with fine-grained semantic-aware visual features, including object detection characteristics and scene graph representations. An innovative Multimodal Fusion Transformer then processes and deeply integrates these diverse feature sets, enabling rich cross-modal attention and facilitating complex reasoning. We evaluate MV-CoRe on challenging Complex VQA benchmarks, including GQA, A-OKVQA, and OKVQA, after training on VQAv2. Our experimental results demonstrate that MV-CoRe consistently outperforms established LVLM baselines, achieving an overall accuracy of 77.5% on GQA. Ablation studies confirm the critical contribution of both object and scene graph features, and human evaluations further validate MV-CoRe's superior factual correctness and reasoning depth, underscoring its robust capabilities for deep visual and conceptual understanding.
Characterizing and modeling harms from interactions with design patterns in AI interfaces
The proliferation of applications using artificial intelligence (AI) systems has led to a growing number of users interacting with these systems through sophisticated interfaces. Human-computer interaction research has long shown that interfaces shape both user behavior and user perception of technical capabilities and risks. Yet, practitioners and researchers evaluating the social and ethical risks of AI systems tend to overlook the impact of anthropomorphic, deceptive, and immersive interfaces on human-AI interactions. Here, we argue that design features of interfaces with adaptive AI systems can have cascading impacts, driven by feedback loops, which extend beyond those previously considered. We first conduct a scoping review of AI interface designs and their negative impact to extract salient themes of potentially harmful design patterns in AI interfaces. Then, we propose Design-Enhanced Control of AI systems (DECAI), a conceptual model to structure and facilitate impact assessments of AI interface designs. DECAI draws on principles from control systems theory -- a theory for the analysis and design of dynamic physical systems -- to dissect the role of the interface in human-AI systems. Through two case studies on recommendation systems and conversational language model systems, we show how DECAI can be used to evaluate AI interface designs.
Quality Not Quantity: On the Interaction between Dataset Design and Robustness of CLIP
Web-crawled datasets have enabled remarkable generalization capabilities in recent image-text models such as CLIP (Contrastive Language-Image pre-training) or Flamingo, but little is known about the dataset creation processes. In this work, we introduce a testbed of six publicly available data sources - YFCC, LAION, Conceptual Captions, WIT, RedCaps, Shutterstock - to investigate how pre-training distributions induce robustness in CLIP. We find that the performance of the pre-training data varies substantially across distribution shifts, with no single data source dominating. Moreover, we systematically study the interactions between these data sources and find that combining multiple sources does not necessarily yield better models, but rather dilutes the robustness of the best individual data source. We complement our empirical findings with theoretical insights from a simple setting, where combining the training data also results in diluted robustness. In addition, our theoretical model provides a candidate explanation for the success of the CLIP-based data filtering technique recently employed in the LAION dataset. Overall our results demonstrate that simply gathering a large amount of data from the web is not the most effective way to build a pre-training dataset for robust generalization, necessitating further study into dataset design. Code is available at https://github.com/mlfoundations/clip_quality_not_quantity.
SUTRA: Scalable Multilingual Language Model Architecture
In this paper, we introduce SUTRA, multilingual Large Language Model architecture capable of understanding, reasoning, and generating text in over 50 languages. SUTRA's design uniquely decouples core conceptual understanding from language-specific processing, which facilitates scalable and efficient multilingual alignment and learning. Employing a Mixture of Experts framework both in language and concept processing, SUTRA demonstrates both computational efficiency and responsiveness. Through extensive evaluations, SUTRA is demonstrated to surpass existing models like GPT-3.5, Llama2 by 20-30% on leading Massive Multitask Language Understanding (MMLU) benchmarks for multilingual tasks. SUTRA models are also online LLMs that can use knowledge from the internet to provide hallucination-free, factual and up-to-date responses while retaining their multilingual capabilities. Furthermore, we explore the broader implications of its architecture for the future of multilingual AI, highlighting its potential to democratize access to AI technology globally and to improve the equity and utility of AI in regions with predominantly non-English languages. Our findings suggest that SUTRA not only fills pivotal gaps in multilingual model capabilities but also establishes a new benchmark for operational efficiency and scalability in AI applications.
E-Semiotics
E-Semiotics is a conceptual and practical framework for designing, developing, and managing digital information and knowledge products. It applies semiotic principles to digital environments, focusing on the structural, contextual, and narrative organization of information. Central to E-Semiotics is the concept of ''scenario building,'' which acts as a template or guide for creating and maintaining digital products and services, ensuring usability, adaptability, and efficiency.This approach distinguishes itself from traditional semiotics by addressing the unique features of digital media, such as interactivity, hypertextuality, and modularity. It requires a dual competency in semiotics and technology, making it particularly relevant for developing interactive digital products like e-learning systems, digital libraries, and web portals. E-Semiotics also integrates seamlessly with knowledge management, offering conceptual models and technological tools to optimize the storage, retrieval, and dissemination of information.The methodology includes both a semiotic approach, which focuses on understanding the structural and contextual dimensions of information, and a technological approach, which ensures interoperability, reusability, and scalability of digital tools. It has broad applications in areas such as multi-support publishing, semantic web development, and the creation of dynamic websites and web services. These applications empower organizations, particularly small and medium-sized ones, to leverage digital technologies without extensive technical expertise.E-Semiotics faces challenges like conceptual complexity and economic barriers, but its potential lies in democratizing access to digital tools and fostering innovation. It bridges the gap between theory and practice, offering scalable solutions that respond to evolving user needs. This framework is poised to play a critical role in the digital transformation of communication and knowledge systems, supporting organizations in adapting to the demands of a rapidly changing digital landscape.
CustomCrafter: Customized Video Generation with Preserving Motion and Concept Composition Abilities
Customized video generation aims to generate high-quality videos guided by text prompts and subject's reference images. However, since it is only trained on static images, the fine-tuning process of subject learning disrupts abilities of video diffusion models (VDMs) to combine concepts and generate motions. To restore these abilities, some methods use additional video similar to the prompt to fine-tune or guide the model. This requires frequent changes of guiding videos and even re-tuning of the model when generating different motions, which is very inconvenient for users. In this paper, we propose CustomCrafter, a novel framework that preserves the model's motion generation and conceptual combination abilities without additional video and fine-tuning to recovery. For preserving conceptual combination ability, we design a plug-and-play module to update few parameters in VDMs, enhancing the model's ability to capture the appearance details and the ability of concept combinations for new subjects. For motion generation, we observed that VDMs tend to restore the motion of video in the early stage of denoising, while focusing on the recovery of subject details in the later stage. Therefore, we propose Dynamic Weighted Video Sampling Strategy. Using the pluggability of our subject learning modules, we reduce the impact of this module on motion generation in the early stage of denoising, preserving the ability to generate motion of VDMs. In the later stage of denoising, we restore this module to repair the appearance details of the specified subject, thereby ensuring the fidelity of the subject's appearance. Experimental results show that our method has a significant improvement compared to previous methods.
A Benchmark for Math Misconceptions: Bridging Gaps in Middle School Algebra with AI-Supported Instruction
This study introduces an evaluation benchmark for middle school algebra to be used in artificial intelligence(AI) based educational platforms. The goal is to support the design of AI systems that can enhance learner conceptual understanding of algebra by taking into account their current level of algebra comprehension. The data set comprises 55 misconceptions about algebra, common errors, and 220 diagnostic examples identified in previous peer-reviewed studies. We provide an example application using a large language model, observing a range of precision and recall scores depending on the topic and experimental setup that reaches 83.9% when including educator feedback and restricting it by topic. We found that topics such as ratios and proportions prove as difficult for LLMs as they are for students. We included a human assessment of LLMs results and feedback from five middle school math educators on the clarity and occurrence of misconceptions in the dataset and the potential use of AI in conjunction with the dataset. Most educators (80% or more) indicated that they encounter these misconceptions among their students, suggesting the relevance of the data set to teaching middle school algebra. Despite varying familiarity with AI tools, four out of five educators expressed interest in using the data set with AI to diagnose student misconceptions or train teachers. The results emphasize the importance of topic-constrained testing, the need for multimodal approaches, and the relevance of human expertise to gain practical insights when using AI for human learning.
NeurDB: An AI-powered Autonomous Data System
In the wake of rapid advancements in artificial intelligence (AI), we stand on the brink of a transformative leap in data systems. The imminent fusion of AI and DB (AIxDB) promises a new generation of data systems, which will relieve the burden on end-users across all industry sectors by featuring AI-enhanced functionalities, such as personalized and automated in-database AI-powered analytics, self-driving capabilities for improved system performance, etc. In this paper, we explore the evolution of data systems with a focus on deepening the fusion of AI and DB. We present NeurDB, our next-generation data system designed to fully embrace AI design in each major system component and provide in-database AI-powered analytics. We outline the conceptual and architectural overview of NeurDB, discuss its design choices and key components, and report its current development and future plan.
Sketch-of-Thought: Efficient LLM Reasoning with Adaptive Cognitive-Inspired Sketching
Recent advances in large language models have demonstrated remarkable reasoning capabilities through Chain of Thought (CoT) prompting, but often at the cost of excessive verbosity in their intermediate outputs, which increases computational overhead. We introduce Sketch-of-Thought (SoT), a novel prompting framework that combines cognitive-inspired reasoning paradigms with linguistic constraints to minimize token usage while preserving reasoning accuracy. SoT is designed as a flexible framework that can incorporate any custom reasoning paradigms based on cognitive science, and we instantiate it with three such paradigms - Conceptual Chaining, Chunked Symbolism, and Expert Lexicons - each tailored to different reasoning tasks and selected dynamically via a lightweight routing model. Through comprehensive evaluation across 15 reasoning datasets with multiple languages and multimodal scenarios, we demonstrate that SoT achieves token reductions of 76% with negligible accuracy impact. In certain domains like mathematical and multi-hop reasoning, it even improves accuracy while using significantly fewer tokens. Our code is publicly available: https://www.github.com/SimonAytes/SoT.
Charting the Sociotechnical Gap in Explainable AI: A Framework to Address the Gap in XAI
Explainable AI (XAI) systems are sociotechnical in nature; thus, they are subject to the sociotechnical gap--divide between the technical affordances and the social needs. However, charting this gap is challenging. In the context of XAI, we argue that charting the gap improves our problem understanding, which can reflexively provide actionable insights to improve explainability. Utilizing two case studies in distinct domains, we empirically derive a framework that facilitates systematic charting of the sociotechnical gap by connecting AI guidelines in the context of XAI and elucidating how to use them to address the gap. We apply the framework to a third case in a new domain, showcasing its affordances. Finally, we discuss conceptual implications of the framework, share practical considerations in its operationalization, and offer guidance on transferring it to new contexts. By making conceptual and practical contributions to understanding the sociotechnical gap in XAI, the framework expands the XAI design space.
XtraGPT: LLMs for Human-AI Collaboration on Controllable Academic Paper Revision
Despite the growing adoption of large language models (LLMs) in academic workflows, their capabilities remain limited when it comes to supporting high-quality scientific writing. Most existing systems are designed for general-purpose scientific text generation and fail to meet the sophisticated demands of research communication beyond surface-level polishing, such as conceptual coherence across sections. Furthermore, academic writing is inherently iterative and revision-driven, a process not well supported by direct prompting-based paradigms. To address these scenarios, we propose a human-AI collaboration framework for academic paper revision. We first introduce a comprehensive dataset of 7,040 research papers from top-tier venues annotated with over 140,000 instruction-response pairs that reflect realistic, section-level scientific revisions. Building on the dataset, we develop XtraGPT, the first suite of open-source LLMs, designed to provide context-aware, instruction-guided writing assistance, ranging from 1.5B to 14B parameters. Extensive experiments validate that XtraGPT significantly outperforms same-scale baselines and approaches the quality of proprietary systems. Both automated preference assessments and human evaluations confirm the effectiveness of our models in improving scientific drafts.
ACES: Automatic Cohort Extraction System for Event-Stream Datasets
Reproducibility remains a significant challenge in machine learning (ML) for healthcare. In this field, datasets, model pipelines, and even task/cohort definitions are often private, leading to a significant barrier in sharing, iterating, and understanding ML results on electronic health record (EHR) datasets. In this paper, we address a significant part of this problem by introducing the Automatic Cohort Extraction System for Event-Stream Datasets (ACES). This tool is designed to simultaneously simplify the development of task/cohorts for ML in healthcare and enable the reproduction of these cohorts, both at an exact level for single datasets and at a conceptual level across datasets. To accomplish this, ACES provides (1) a highly intuitive and expressive configuration language for defining both dataset-specific concepts and dataset-agnostic inclusion/exclusion criteria, and (2) a pipeline to automatically extract patient records that meet these defined criteria from real-world data. ACES can be automatically applied to any dataset in either the Medical Event Data Standard (MEDS) or EventStreamGPT (ESGPT) formats, or to *any* dataset for which the necessary task-specific predicates can be extracted in an event-stream form. ACES has the potential to significantly lower the barrier to entry for defining ML tasks, redefine the way researchers interact with EHR datasets, and significantly improve the state of reproducibility for ML studies in this modality. ACES is available at https://github.com/justin13601/aces.
MMLU-ProX: A Multilingual Benchmark for Advanced Large Language Model Evaluation
Traditional benchmarks struggle to evaluate increasingly sophisticated language models in multilingual and culturally diverse contexts. To address this gap, we introduce MMLU-ProX, a comprehensive multilingual benchmark covering 13 typologically diverse languages with approximately 11,829 questions per language. Building on the challenging reasoning-focused design of MMLU-Pro, our framework employs a semi-automatic translation process: translations generated by state-of-the-art large language models (LLMs) are rigorously evaluated by expert annotators to ensure conceptual accuracy, terminological consistency, and cultural relevance. We comprehensively evaluate 25 state-of-the-art LLMs using 5-shot chain-of-thought (CoT) and zero-shot prompting strategies, analyzing their performance across linguistic and cultural boundaries. Our experiments reveal consistent performance degradation from high-resource languages to lower-resource ones, with the best models achieving over 70% accuracy on English but dropping to around 40% for languages like Swahili, highlighting persistent gaps in multilingual capabilities despite recent advances. MMLU-ProX is an ongoing project; we are expanding our benchmark by incorporating additional languages and evaluating more language models to provide a more comprehensive assessment of multilingual capabilities.
Reimagining Urban Science: Scaling Causal Inference with Large Language Models
Urban causal research is essential for understanding the complex dynamics of cities and informing evidence-based policies. However, it is challenged by the inefficiency and bias of hypothesis generation, barriers to multimodal data complexity, and the methodological fragility of causal experimentation. Recent advances in large language models (LLMs) present an opportunity to rethink how urban causal analysis is conducted. This Perspective examines current urban causal research by analyzing taxonomies that categorize research topics, data sources, and methodological approaches to identify structural gaps. We then introduce an LLM-driven conceptual framework, AutoUrbanCI, composed of four distinct modular agents responsible for hypothesis generation, data engineering, experiment design and execution, and results interpretation with policy recommendations. We propose evaluation criteria for rigor and transparency and reflect on implications for human-AI collaboration, equity, and accountability. We call for a new research agenda that embraces AI-augmented workflows not as replacements for human expertise but as tools to broaden participation, improve reproducibility, and unlock more inclusive forms of urban causal reasoning.
AtmosSci-Bench: Evaluating the Recent Advance of Large Language Model for Atmospheric Science
The rapid advancements in large language models (LLMs), particularly in their reasoning capabilities, hold transformative potential for addressing complex challenges and boosting scientific discovery in atmospheric science. However, leveraging LLMs effectively in this domain requires a robust and comprehensive evaluation benchmark. Toward this end, we present AtmosSci-Bench, a novel benchmark designed to systematically assess LLM performance across five core categories of atmospheric science problems: hydrology, atmospheric dynamics, atmospheric physics, geophysics, and physical oceanography. AtmosSci-Bench features a dual-format design comprising both multiple-choice questions (MCQs) and open-ended questions (OEQs), enabling scalable automated evaluation alongside deeper analysis of conceptual understanding. We employ a template-based MCQ generation framework to create diverse, graduate-level problems with symbolic perturbation, while OEQs are used to probe open-ended reasoning. We conduct a comprehensive evaluation of representative LLMs, categorized into four groups: instruction-tuned models, advanced reasoning models, math-augmented models, and domain-specific climate models. Our analysis provides some interesting insights into the reasoning and problem-solving capabilities of LLMs in atmospheric science. We believe AtmosSci-Bench can serve as a critical step toward advancing LLM applications in climate services by offering a standard and rigorous evaluation framework. Our source code is available at https://github.com/Relaxed-System-Lab/AtmosSci-Bench.
VideoMathQA: Benchmarking Mathematical Reasoning via Multimodal Understanding in Videos
Mathematical reasoning in real-world video settings presents a fundamentally different challenge than in static images or text. It requires interpreting fine-grained visual information, accurately reading handwritten or digital text, and integrating spoken cues, often dispersed non-linearly over time. In such multimodal contexts, success hinges not just on perception, but on selectively identifying and integrating the right contextual details from a rich and noisy stream of content. To this end, we introduce VideoMathQA, a benchmark designed to evaluate whether models can perform such temporally extended cross-modal reasoning on videos. The benchmark spans 10 diverse mathematical domains, covering videos ranging from 10 seconds to over 1 hour. It requires models to interpret structured visual content, understand instructional narratives, and jointly ground concepts across visual, audio, and textual modalities. We employ graduate-level experts to ensure high quality, totaling over 920 man-hours of annotation. To reflect real-world scenarios, questions are designed around three core reasoning challenges: direct problem solving, where answers are grounded in the presented question; conceptual transfer, which requires applying learned methods to new problems; and deep instructional comprehension, involving multi-step reasoning over extended explanations and partially worked-out solutions. Each question includes multi-step reasoning annotations, enabling fine-grained diagnosis of model capabilities. Through this benchmark, we highlight the limitations of existing approaches and establish a systematic evaluation framework for models that must reason, rather than merely perceive, across temporally extended and modality-rich mathematical problem settings. Our benchmark and evaluation code are available at: https://mbzuai-oryx.github.io/VideoMathQA
TRiSM for Agentic AI: A Review of Trust, Risk, and Security Management in LLM-based Agentic Multi-Agent Systems
Agentic AI systems, built on large language models (LLMs) and deployed in multi-agent configurations, are redefining intelligent autonomy, collaboration and decision-making across enterprise and societal domains. This review presents a structured analysis of Trust, Risk, and Security Management (TRiSM) in the context of LLM-based agentic multi-agent systems (AMAS). We begin by examining the conceptual foundations of agentic AI, its architectural differences from traditional AI agents, and the emerging system designs that enable scalable, tool-using autonomy. The TRiSM in the agentic AI framework is then detailed through four pillars governance, explainability, ModelOps, and privacy/security each contextualized for agentic LLMs. We identify unique threat vectors and introduce a comprehensive risk taxonomy for the agentic AI applications, supported by case studies illustrating real-world vulnerabilities. Furthermore, the paper also surveys trust-building mechanisms, transparency and oversight techniques, and state-of-the-art explainability strategies in distributed LLM agent systems. Additionally, metrics for evaluating trust, interpretability, and human-centered performance are reviewed alongside open benchmarking challenges. Security and privacy are addressed through encryption, adversarial defense, and compliance with evolving AI regulations. The paper concludes with a roadmap for responsible agentic AI, proposing research directions to align emerging multi-agent systems with robust TRiSM principles for safe, accountable, and transparent deployment.
A Comprehensive Survey of Self-Evolving AI Agents: A New Paradigm Bridging Foundation Models and Lifelong Agentic Systems
Recent advances in large language models have sparked growing interest in AI agents capable of solving complex, real-world tasks. However, most existing agent systems rely on manually crafted configurations that remain static after deployment, limiting their ability to adapt to dynamic and evolving environments. To this end, recent research has explored agent evolution techniques that aim to automatically enhance agent systems based on interaction data and environmental feedback. This emerging direction lays the foundation for self-evolving AI agents, which bridge the static capabilities of foundation models with the continuous adaptability required by lifelong agentic systems. In this survey, we provide a comprehensive review of existing techniques for self-evolving agentic systems. Specifically, we first introduce a unified conceptual framework that abstracts the feedback loop underlying the design of self-evolving agentic systems. The framework highlights four key components: System Inputs, Agent System, Environment, and Optimisers, serving as a foundation for understanding and comparing different strategies. Based on this framework, we systematically review a wide range of self-evolving techniques that target different components of the agent system. We also investigate domain-specific evolution strategies developed for specialised fields such as biomedicine, programming, and finance, where optimisation objectives are tightly coupled with domain constraints. In addition, we provide a dedicated discussion on the evaluation, safety, and ethical considerations for self-evolving agentic systems, which are critical to ensuring their effectiveness and reliability. This survey aims to provide researchers and practitioners with a systematic understanding of self-evolving AI agents, laying the foundation for the development of more adaptive, autonomous, and lifelong agentic systems.
The SAM2-to-SAM3 Gap in the Segment Anything Model Family: Why Prompt-Based Expertise Fails in Concept-Driven Image Segmentation
This paper investigates the fundamental discontinuity between the latest two Segment Anything Models: SAM2 and SAM3. We explain why the expertise in prompt-based segmentation of SAM2 does not transfer to the multimodal concept-driven paradigm of SAM3. SAM2 operates through spatial prompts points, boxes, and masks yielding purely geometric and temporal segmentation. In contrast, SAM3 introduces a unified vision-language architecture capable of open-vocabulary reasoning, semantic grounding, contrastive alignment, and exemplar-based concept understanding. We structure this analysis through five core components: (1) a Conceptual Break Between Prompt-Based and Concept-Based Segmentation, contrasting spatial prompt semantics of SAM2 with multimodal fusion and text-conditioned mask generation of SAM3; (2) Architectural Divergence, detailing pure vision-temporal design of SAM2 versus integration of vision-language encoders, geometry and exemplar encoders, fusion modules, DETR-style decoders, object queries, and ambiguity-handling via Mixture-of-Experts in SAM3; (3) Dataset and Annotation Differences, contrasting SA-V video masks with multimodal concept-annotated corpora of SAM3; (4) Training and Hyperparameter Distinctions, showing why SAM2 optimization knowledge does not apply to SAM3; and (5) Evaluation, Metrics, and Failure Modes, outlining the transition from geometric IoU metrics to semantic, open-vocabulary evaluation. Together, these analyses establish SAM3 as a new class of segmentation foundation model and chart future directions for the emerging concept-driven segmentation era.
CodeApex: A Bilingual Programming Evaluation Benchmark for Large Language Models
With the emergence of Large Language Models (LLMs), there has been a significant improvement in the programming capabilities of models, attracting growing attention from researchers. We propose CodeApex, a bilingual benchmark dataset focusing on the programming comprehension and code generation abilities of LLMs. CodeApex comprises three types of multiple-choice questions: conceptual understanding, commonsense reasoning, and multi-hop reasoning, designed to evaluate LLMs on programming comprehension tasks. Additionally, CodeApex utilizes algorithmic questions and corresponding test cases to assess the code quality generated by LLMs. We evaluate 14 state-of-the-art LLMs, including both general-purpose and specialized models. GPT exhibits the best programming capabilities, achieving approximate accuracies of 50% and 56% on the two tasks, respectively. There is still significant room for improvement in programming tasks. We hope that CodeApex can serve as a reference for evaluating the coding capabilities of LLMs, further promoting their development and growth. Datasets are released at https://github.com/APEXLAB/CodeApex.git. CodeApex submission website is https://apex.sjtu.edu.cn/codeapex/.
The Digital Cybersecurity Expert: How Far Have We Come?
The increasing deployment of large language models (LLMs) in the cybersecurity domain underscores the need for effective model selection and evaluation. However, traditional evaluation methods often overlook specific cybersecurity knowledge gaps that contribute to performance limitations. To address this, we develop CSEBenchmark, a fine-grained cybersecurity evaluation framework based on 345 knowledge points expected of cybersecurity experts. Drawing from cognitive science, these points are categorized into factual, conceptual, and procedural types, enabling the design of 11,050 tailored multiple-choice questions. We evaluate 12 popular LLMs on CSEBenchmark and find that even the best-performing model achieves only 85.42% overall accuracy, with particular knowledge gaps in the use of specialized tools and uncommon commands. Different LLMs have unique knowledge gaps. Even large models from the same family may perform poorly on knowledge points where smaller models excel. By identifying and addressing specific knowledge gaps in each LLM, we achieve up to an 84% improvement in correcting previously incorrect predictions across three existing benchmarks for two cybersecurity tasks. Furthermore, our assessment of each LLM's knowledge alignment with specific cybersecurity roles reveals that different models align better with different roles, such as GPT-4o for the Google Senior Intelligence Analyst and Deepseek-V3 for the Amazon Privacy Engineer. These findings underscore the importance of aligning LLM selection with the specific knowledge requirements of different cybersecurity roles for optimal performance.
Interactive Model Cards: A Human-Centered Approach to Model Documentation
Deep learning models for natural language processing (NLP) are increasingly adopted and deployed by analysts without formal training in NLP or machine learning (ML). However, the documentation intended to convey the model's details and appropriate use is tailored primarily to individuals with ML or NLP expertise. To address this gap, we conduct a design inquiry into interactive model cards, which augment traditionally static model cards with affordances for exploring model documentation and interacting with the models themselves. Our investigation consists of an initial conceptual study with experts in ML, NLP, and AI Ethics, followed by a separate evaluative study with non-expert analysts who use ML models in their work. Using a semi-structured interview format coupled with a think-aloud protocol, we collected feedback from a total of 30 participants who engaged with different versions of standard and interactive model cards. Through a thematic analysis of the collected data, we identified several conceptual dimensions that summarize the strengths and limitations of standard and interactive model cards, including: stakeholders; design; guidance; understandability & interpretability; sensemaking & skepticism; and trust & safety. Our findings demonstrate the importance of carefully considered design and interactivity for orienting and supporting non-expert analysts using deep learning models, along with a need for consideration of broader sociotechnical contexts and organizational dynamics. We have also identified design elements, such as language, visual cues, and warnings, among others, that support interactivity and make non-interactive content accessible. We summarize our findings as design guidelines and discuss their implications for a human-centered approach towards AI/ML documentation.
Understanding the Robustness of Multi-modal Contrastive Learning to Distribution Shift
Recently, multimodal contrastive learning (MMCL) approaches, such as CLIP, have achieved a remarkable success in learning representations that are robust against distribution shift and generalize to new domains. Despite the empirical success, the mechanism behind learning such generalizable representations is not understood. In this work, we rigorously analyze this problem and uncover two mechanisms behind MMCL's robustness: intra-class contrasting, which allows the model to learn features with a high variance, and inter-class feature sharing, where annotated details in one class help learning other classes better. Both mechanisms prevent spurious features that are over-represented in the training data to overshadow the generalizable core features. This yields superior zero-shot classification accuracy under distribution shift. Furthermore, we theoretically demonstrate the benefits of using rich captions on robustness and explore the effect of annotating different types of details in the captions. We validate our theoretical findings through experiments, including a well-designed synthetic experiment and an experiment involving training CLIP models on MSCOCO/Conceptual Captions and evaluating them on shifted ImageNets.
Memory in the Age of AI Agents
Memory has emerged, and will continue to remain, a core capability of foundation model-based agents. As research on agent memory rapidly expands and attracts unprecedented attention, the field has also become increasingly fragmented. Existing works that fall under the umbrella of agent memory often differ substantially in their motivations, implementations, and evaluation protocols, while the proliferation of loosely defined memory terminologies has further obscured conceptual clarity. Traditional taxonomies such as long/short-term memory have proven insufficient to capture the diversity of contemporary agent memory systems. This work aims to provide an up-to-date landscape of current agent memory research. We begin by clearly delineating the scope of agent memory and distinguishing it from related concepts such as LLM memory, retrieval augmented generation (RAG), and context engineering. We then examine agent memory through the unified lenses of forms, functions, and dynamics. From the perspective of forms, we identify three dominant realizations of agent memory, namely token-level, parametric, and latent memory. From the perspective of functions, we propose a finer-grained taxonomy that distinguishes factual, experiential, and working memory. From the perspective of dynamics, we analyze how memory is formed, evolved, and retrieved over time. To support practical development, we compile a comprehensive summary of memory benchmarks and open-source frameworks. Beyond consolidation, we articulate a forward-looking perspective on emerging research frontiers, including memory automation, reinforcement learning integration, multimodal memory, multi-agent memory, and trustworthiness issues. We hope this survey serves not only as a reference for existing work, but also as a conceptual foundation for rethinking memory as a first-class primitive in the design of future agentic intelligence.
Context Engineering 2.0: The Context of Context Engineering
Karl Marx once wrote that ``the human essence is the ensemble of social relations'', suggesting that individuals are not isolated entities but are fundamentally shaped by their interactions with other entities, within which contexts play a constitutive and essential role. With the advent of computers and artificial intelligence, these contexts are no longer limited to purely human--human interactions: human--machine interactions are included as well. Then a central question emerges: How can machines better understand our situations and purposes? To address this challenge, researchers have recently introduced the concept of context engineering. Although it is often regarded as a recent innovation of the agent era, we argue that related practices can be traced back more than twenty years. Since the early 1990s, the field has evolved through distinct historical phases, each shaped by the intelligence level of machines: from early human--computer interaction frameworks built around primitive computers, to today's human--agent interaction paradigms driven by intelligent agents, and potentially to human--level or superhuman intelligence in the future. In this paper, we situate context engineering, provide a systematic definition, outline its historical and conceptual landscape, and examine key design considerations for practice. By addressing these questions, we aim to offer a conceptual foundation for context engineering and sketch its promising future. This paper is a stepping stone for a broader community effort toward systematic context engineering in AI systems.
When Models Know More Than They Can Explain: Quantifying Knowledge Transfer in Human-AI Collaboration
Recent advancements in AI reasoning have driven substantial improvements across diverse tasks. A critical open question is whether these improvements also yields better knowledge transfer: the ability of models to communicate reasoning in ways humans can understand, apply, and learn from. To investigate this, we introduce Knowledge Integration and Transfer Evaluation (KITE), a conceptual and experimental framework for Human-AI knowledge transfer capabilities and conduct the first large-scale human study (N=118) explicitly designed to measure it. In our two-phase setup, humans first ideate with an AI on problem-solving strategies, then independently implement solutions, isolating model explanations' influence on human understanding. Our findings reveal that although model benchmark performance correlates with collaborative outcomes, this relationship is notably inconsistent, featuring significant outliers, indicating that knowledge transfer requires dedicated optimization. Our analysis identifies behavioral and strategic factors mediating successful knowledge transfer. We release our code, dataset, and evaluation framework to support future work on communicatively aligned models.
Büyük Dil Modelleri için TR-MMLU Benchmarkı: Performans Değerlendirmesi, Zorluklar ve İyileştirme Fırsatları
Language models have made significant advancements in understanding and generating human language, achieving remarkable success in various applications. However, evaluating these models remains a challenge, particularly for resource-limited languages like Turkish. To address this issue, we introduce the Turkish MMLU (TR-MMLU) benchmark, a comprehensive evaluation framework designed to assess the linguistic and conceptual capabilities of large language models (LLMs) in Turkish. TR-MMLU is based on a meticulously curated dataset comprising 6,200 multiple-choice questions across 62 sections within the Turkish education system. This benchmark provides a standard framework for Turkish NLP research, enabling detailed analyses of LLMs' capabilities in processing Turkish text. In this study, we evaluated state-of-the-art LLMs on TR-MMLU, highlighting areas for improvement in model design. TR-MMLU sets a new standard for advancing Turkish NLP research and inspiring future innovations.
Setting Standards in Turkish NLP: TR-MMLU for Large Language Model Evaluation
Language models have made remarkable advancements in understanding and generating human language, achieving notable success across a wide array of applications. However, evaluating these models remains a significant challenge, particularly for resource-limited languages such as Turkish. To address this gap, we introduce the Turkish MMLU (TR-MMLU) benchmark, a comprehensive evaluation framework designed to assess the linguistic and conceptual capabilities of large language models (LLMs) in Turkish. TR-MMLU is constructed from a carefully curated dataset comprising 6200 multiple-choice questions across 62 sections, selected from a pool of 280000 questions spanning 67 disciplines and over 800 topics within the Turkish education system. This benchmark provides a transparent, reproducible, and culturally relevant tool for evaluating model performance. It serves as a standard framework for Turkish NLP research, enabling detailed analyses of LLMs' capabilities in processing Turkish text and fostering the development of more robust and accurate language models. In this study, we evaluate state-of-the-art LLMs on TR-MMLU, providing insights into their strengths and limitations for Turkish-specific tasks. Our findings reveal critical challenges, such as the impact of tokenization and fine-tuning strategies, and highlight areas for improvement in model design. By setting a new standard for evaluating Turkish language models, TR-MMLU aims to inspire future innovations and support the advancement of Turkish NLP research.
Strengthening Programming Comprehension in Large Language Models through Code Generation
Large language models (LLMs) have recently shown impressive results on diverse code-related tasks, benefiting from large-scale training and instruction tuning. However, studies reveal that their grasp of fundamental programming concepts, such as data flow and control flow, remains shallow, leading to fragile performance when code requires deeper reasoning. This limitation restricts the practical adoption of LLMs in real-world software development. To address this issue, this work introduces a counterfactual code augmentation framework combined with concept-aware tuning, designed to guide LLMs toward stronger conceptual understanding. Comprehensive evaluation across multiple models and benchmarks demonstrates the effectiveness of the proposed approach.
Artificial intelligence in cyber physical systems
This article conducts a literature review of current and future challenges in the use of artificial intelligence (AI) in cyber physical systems. The literature review is focused on identifying a conceptual framework for increasing resilience with AI through automation supporting both, a technical and human level. The methodology applied resembled a literature review and taxonomic analysis of complex internet of things (IoT) interconnected and coupled cyber physical systems. There is an increased attention on propositions on models, infrastructures and frameworks of IoT in both academic and technical papers. These reports and publications frequently represent a juxtaposition of other related systems and technologies (e.g. Industrial Internet of Things, Cyber Physical Systems, Industry 4.0 etc.). We review academic and industry papers published between 2010 and 2020. The results determine a new hierarchical cascading conceptual framework for analysing the evolution of AI decision-making in cyber physical systems. We argue that such evolution is inevitable and autonomous because of the increased integration of connected devices (IoT) in cyber physical systems. To support this argument, taxonomic methodology is adapted and applied for transparency and justifications of concepts selection decisions through building summary maps that are applied for designing the hierarchical cascading conceptual framework.
Is a Peeled Apple Still Red? Evaluating LLMs' Ability for Conceptual Combination with Property Type
Conceptual combination is a cognitive process that merges basic concepts, enabling the creation of complex expressions. During this process, the properties of combination (e.g., the whiteness of a peeled apple) can be inherited from basic concepts, newly emerge, or be canceled. However, previous studies have evaluated a limited set of properties and have not examined the generative process. To address this gap, we introduce the Conceptual Combination with Property Type dataset (CCPT), which consists of 12.3K annotated triplets of noun phrases, properties, and property types. Using CCPT, we establish three types of tasks to evaluate LLMs for conceptual combination thoroughly. Our key findings are threefold: (1) Our automatic metric grading property emergence and cancellation closely corresponds with human judgments. (2) LLMs, including OpenAI's o1, struggle to generate noun phrases which possess given emergent properties. (3) Our proposed method, inspired by cognitive psychology model that explains how relationships between concepts are formed, improves performances in all generative tasks. The dataset and experimental code are available at https://github.com/seokwon99/CCPT.git.
Conceptual Engineering Using Large Language Models
We describe a method, based on Jennifer Nado's proposal for classification procedures as targets of conceptual engineering, that implements such procedures by prompting a large language model. We apply this method, using data from the Wikidata knowledge graph, to evaluate stipulative definitions related to two paradigmatic conceptual engineering projects: the International Astronomical Union's redefinition of PLANET and Haslanger's ameliorative analysis of WOMAN. Our results show that classification procedures built using our approach can exhibit good classification performance and, through the generation of rationales for their classifications, can contribute to the identification of issues in either the definitions or the data against which they are being evaluated. We consider objections to this method, and discuss implications of this work for three aspects of theory and practice of conceptual engineering: the definition of its targets, empirical methods for their investigation, and their practical roles. The data and code used for our experiments, together with the experimental results, are available in a Github repository.
Visualizing Thought: Conceptual Diagrams Enable Robust Planning in LMMs
Human reasoning relies on constructing and manipulating mental models-simplified internal representations of situations that we use to understand and solve problems. Conceptual diagrams (for example, sketches drawn by humans to aid reasoning) externalize these mental models, abstracting irrelevant details to efficiently capture relational and spatial information. In contrast, Large Language Models (LLMs) and Large Multimodal Models (LMMs) predominantly reason through textual representations, limiting their effectiveness in complex multi-step combinatorial and planning tasks. In this paper, we propose a zero-shot fully automatic framework that enables LMMs to reason through multiple chains of self-generated intermediate conceptual diagrams, significantly enhancing their combinatorial planning capabilities. Our approach does not require any human initialization beyond a natural language description of the task. It integrates both textual and diagrammatic reasoning within an optimized graph-of-thought inference framework, enhanced by beam search and depth-wise backtracking. Evaluated on multiple challenging PDDL planning domains, our method substantially improves GPT-4o's performance (for example, from 35.5% to 90.2% in Blocksworld). On more difficult planning domains with solution depths up to 40, our approach outperforms even the o1-preview reasoning model (for example, over 13% improvement in Parking). These results highlight the value of conceptual diagrams as a complementary reasoning medium in LMMs.
TPE: Towards Better Compositional Reasoning over Conceptual Tools with Multi-persona Collaboration
Large language models (LLMs) have demonstrated exceptional performance in planning the use of various functional tools, such as calculators and retrievers, particularly in question-answering tasks. In this paper, we expand the definition of these tools, centering on conceptual tools within the context of dialogue systems. A conceptual tool specifies a cognitive concept that aids systematic or investigative thought. These conceptual tools play important roles in practice, such as multiple psychological or tutoring strategies being dynamically applied in a single turn to compose helpful responses. To further enhance the reasoning and planning capability of LLMs with these conceptual tools, we introduce a multi-persona collaboration framework: Think-Plan-Execute (TPE). This framework decouples the response generation process into three distinct roles: Thinker, Planner, and Executor. Specifically, the Thinker analyzes the internal status exhibited in the dialogue context, such as user emotions and preferences, to formulate a global guideline. The Planner then generates executable plans to call different conceptual tools (e.g., sources or strategies), while the Executor compiles all intermediate results into a coherent response. This structured approach not only enhances the explainability and controllability of responses but also reduces token redundancy. We demonstrate the effectiveness of TPE across various dialogue response generation tasks, including multi-source (FoCus) and multi-strategy interactions (CIMA and PsyQA). This reveals its potential to handle real-world dialogue interactions that require more complicated tool learning beyond just functional tools. The full code and data will be released for reproduction.
Towards a Periodic Table of Computer System Design Principles
System design is often taught through domain-specific solutions specific to particular domains, such as databases, operating systems, or computer architecture, each with its own methods and vocabulary. While this diversity is a strength, it can obscure cross-cutting principles that recur across domains. This paper proposes a preliminary "periodic table" of system design principles distilled from several domains in computer systems. The goal is a shared, concise vocabulary that helps students, researchers, and practitioners reason about structure and trade-offs, compare designs across domains, and communicate choices more clearly. For supporting materials and updates, please refer to the repository at: https://github.com/jarulraj/periodic-table.
Counterfactuals for Design: A Model-Agnostic Method For Design Recommendations
We introduce Multi-Objective Counterfactuals for Design (MCD), a novel method for counterfactual optimization in design problems. Counterfactuals are hypothetical situations that can lead to a different decision or choice. In this paper, the authors frame the counterfactual search problem as a design recommendation tool that can help identify modifications to a design, leading to better functional performance. MCD improves upon existing counterfactual search methods by supporting multi-objective queries, which are crucial in design problems, and by decoupling the counterfactual search and sampling processes, thus enhancing efficiency and facilitating objective tradeoff visualization. The paper demonstrates MCD's core functionality using a two-dimensional test case, followed by three case studies of bicycle design that showcase MCD's effectiveness in real-world design problems. In the first case study, MCD excels at recommending modifications to query designs that can significantly enhance functional performance, such as weight savings and improvements to the structural safety factor. The second case study demonstrates that MCD can work with a pre-trained language model to suggest design changes based on a subjective text prompt effectively. Lastly, the authors task MCD with increasing a query design's similarity to a target image and text prompt while simultaneously reducing weight and improving structural performance, demonstrating MCD's performance on a complex multimodal query. Overall, MCD has the potential to provide valuable recommendations for practitioners and design automation researchers looking for answers to their ``What if'' questions by exploring hypothetical design modifications and their impact on multiple design objectives. The code, test problems, and datasets used in the paper are available to the public at decode.mit.edu/projects/counterfactuals/.
Prompt Design and Engineering: Introduction and Advanced Methods
Prompt design and engineering has become an important discipline in just the past few months. In this paper, we provide an introduction to the main concepts and design approaches. We also provide more advanced techniques all the way to those needed to design LLM-based agents. We finish by providing a list of existing tools for prompt engineering.
Opportunities for Large Language Models and Discourse in Engineering Design
In recent years, large language models have achieved breakthroughs on a wide range of benchmarks in natural language processing and continue to increase in performance. Recently, the advances of large language models have raised interest outside the natural language processing community and could have a large impact on daily life. In this paper, we pose the question: How will large language models and other foundation models shape the future product development process? We provide the reader with an overview of the subject by summarizing both recent advances in natural language processing and the use of information technology in the engineering design process. We argue that discourse should be regarded as the core of engineering design processes, and therefore should be represented in a digital artifact. On this basis, we describe how foundation models such as large language models could contribute to the design discourse by automating parts thereof that involve creativity and reasoning, and were previously reserved for humans. We describe how simulations, experiments, topology optimizations, and other process steps can be integrated into a machine-actionable, discourse-centric design process. Finally, we outline the future research that will be necessary for the implementation of the conceptualized framework.
Digital Gene: Learning about the Physical World through Analytic Concepts
Reviewing the progress in artificial intelligence over the past decade, various significant advances (e.g. object detection, image generation, large language models) have enabled AI systems to produce more semantically meaningful outputs and achieve widespread adoption in internet scenarios. Nevertheless, AI systems still struggle when it comes to understanding and interacting with the physical world. This reveals an important issue: relying solely on semantic-level concepts learned from internet data (e.g. texts, images) to understand the physical world is far from sufficient -- machine intelligence currently lacks an effective way to learn about the physical world. This research introduces the idea of analytic concept -- representing the concepts related to the physical world through programs of mathematical procedures, providing machine intelligence a portal to perceive, reason about, and interact with the physical world. Except for detailing the design philosophy and providing guidelines for the application of analytic concepts, this research also introduce about the infrastructure that has been built around analytic concepts. I aim for my research to contribute to addressing these questions: What is a proper abstraction of general concepts in the physical world for machine intelligence? How to systematically integrate structured priors with neural networks to constrain AI systems to comply with physical laws?
Linguistic and Structural Basis of Engineering Design Knowledge
Artefact descriptions are the primary carriers of engineering design knowledge that is both an outcome and a driver of the design process. While an artefact could be described in different connotations, the design process requires a description to embody engineering design knowledge, which is expressed in the text through intricate placement of entities and relationships. As large-language models learn from all kinds of text merely as a sequence of characters/tokens, these are yet to generate text that embodies explicit engineering design facts. Existing ontological design theories are less likely to guide the large-language models whose applications are currently limited to ideation and learning purposes. In this article, we explicate engineering design knowledge as knowledge graphs from a large sample of 33,881 patent documents. We examine the constituents of these knowledge graphs to understand the linguistic and structural basis of engineering design knowledge. In terms of linguistic basis, we observe that entities and relationships could be generalised to 64 and 24 linguistic syntaxes. While relationships mainly capture attributes ('of'), structure ('in', 'with'), purpose ('to', 'for'), hierarchy ('include'), exemplification ('such as'), and behaviour ('to', 'from'), the hierarchical relationships could specifically be identified using 75 unique syntaxes. To understand the structural basis, we draw inspiration from various studies on biological/ecological networks and discover motifs from patent knowledge graphs. We identify four 3-node and four 4-node patterns that could further be converged and simplified into sequence [->...->], aggregation [->...<-], and hierarchy [<-...->]. Expected to guide large-language model based design tools, we propose few regulatory precepts for concretising abstract entities and relationships within subgraphs, while explicating hierarchical structures.
Concept Conductor: Orchestrating Multiple Personalized Concepts in Text-to-Image Synthesis
The customization of text-to-image models has seen significant advancements, yet generating multiple personalized concepts remains a challenging task. Current methods struggle with attribute leakage and layout confusion when handling multiple concepts, leading to reduced concept fidelity and semantic consistency. In this work, we introduce a novel training-free framework, Concept Conductor, designed to ensure visual fidelity and correct layout in multi-concept customization. Concept Conductor isolates the sampling processes of multiple custom models to prevent attribute leakage between different concepts and corrects erroneous layouts through self-attention-based spatial guidance. Additionally, we present a concept injection technique that employs shape-aware masks to specify the generation area for each concept. This technique injects the structure and appearance of personalized concepts through feature fusion in the attention layers, ensuring harmony in the final image. Extensive qualitative and quantitative experiments demonstrate that Concept Conductor can consistently generate composite images with accurate layouts while preserving the visual details of each concept. Compared to existing baselines, Concept Conductor shows significant performance improvements. Our method supports the combination of any number of concepts and maintains high fidelity even when dealing with visually similar concepts. The code and models are available at https://github.com/Nihukat/Concept-Conductor.
SYNTHIA: Novel Concept Design with Affordance Composition
Text-to-image (T2I) models enable rapid concept design, making them widely used in AI-driven design. While recent studies focus on generating semantic and stylistic variations of given design concepts, functional coherence--the integration of multiple affordances into a single coherent concept--remains largely overlooked. In this paper, we introduce SYNTHIA, a framework for generating novel, functionally coherent designs based on desired affordances. Our approach leverages a hierarchical concept ontology that decomposes concepts into parts and affordances, serving as a crucial building block for functionally coherent design. We also develop a curriculum learning scheme based on our ontology that contrastively fine-tunes T2I models to progressively learn affordance composition while maintaining visual novelty. To elaborate, we (i) gradually increase affordance distance, guiding models from basic concept-affordance association to complex affordance compositions that integrate parts of distinct affordances into a single, coherent form, and (ii) enforce visual novelty by employing contrastive objectives to push learned representations away from existing concepts. Experimental results show that SYNTHIA outperforms state-of-the-art T2I models, demonstrating absolute gains of 25.1% and 14.7% for novelty and functional coherence in human evaluation, respectively.
Self-Referencing Embedded Strings (SELFIES): A 100% robust molecular string representation
The discovery of novel materials and functional molecules can help to solve some of society's most urgent challenges, ranging from efficient energy harvesting and storage to uncovering novel pharmaceutical drug candidates. Traditionally matter engineering -- generally denoted as inverse design -- was based massively on human intuition and high-throughput virtual screening. The last few years have seen the emergence of significant interest in computer-inspired designs based on evolutionary or deep learning methods. The major challenge here is that the standard strings molecular representation SMILES shows substantial weaknesses in that task because large fractions of strings do not correspond to valid molecules. Here, we solve this problem at a fundamental level and introduce SELFIES (SELF-referencIng Embedded Strings), a string-based representation of molecules which is 100\% robust. Every SELFIES string corresponds to a valid molecule, and SELFIES can represent every molecule. SELFIES can be directly applied in arbitrary machine learning models without the adaptation of the models; each of the generated molecule candidates is valid. In our experiments, the model's internal memory stores two orders of magnitude more diverse molecules than a similar test with SMILES. Furthermore, as all molecules are valid, it allows for explanation and interpretation of the internal working of the generative models.
Focus on conceptual ideas in quantum mechanics for teacher training
In this work, we describe strategies and provide case-study activities that can be used to examine the properties of superposition, entanglement, tagging, complementarity, and measurement in quantum curricula geared for teacher training. Having a solid foundation in these conceptual ideas is critical for educators who will be adopting quantum ideas within the classroom. Yet they are some of the most difficult concepts to master. We show how one can systematically develop these conceptual foundations with thought experiments on light and with thought experiments that employ the Stern-Gerlach experiment. We emphasize the importance of computer animations in aiding the instruction on these concepts.
Per-Query Visual Concept Learning
Visual concept learning, also known as Text-to-image personalization, is the process of teaching new concepts to a pretrained model. This has numerous applications from product placement to entertainment and personalized design. Here we show that many existing methods can be substantially augmented by adding a personalization step that is (1) specific to the prompt and noise seed, and (2) using two loss terms based on the self- and cross- attention, capturing the identity of the personalized concept. Specifically, we leverage PDM features -- previously designed to capture identity -- and show how they can be used to improve personalized semantic similarity. We evaluate the benefit that our method gains on top of six different personalization methods, and several base text-to-image models (both UNet- and DiT-based). We find significant improvements even over previous per-query personalization methods.
Design principles for a hybrid intelligence decision support system for business model validation
One of the most critical tasks for startups is to validate their business model. Therefore, entrepreneurs try to collect information such as feedback from other actors to assess the validity of their assumptions and make decisions. However, previous work on decisional guidance for business model validation provides no solution for the highly uncertain and complex context of earlystage startups. The purpose of this paper is, thus, to develop design principles for a Hybrid Intelligence decision support system (HI-DSS) that combines the complementary capabilities of human and machine intelligence. We follow a design science research approach to design a prototype artifact and a set of design principles. Our study provides prescriptive knowledge for HI-DSS and contributes to previous work on decision support for business models, the applications of complementary strengths of humans and machines for making decisions, and support systems for extremely uncertain decision-making problems.
The future of human-AI collaboration: a taxonomy of design knowledge for hybrid intelligence systems
Recent technological advances, especially in the field of machine learning, provide astonishing progress on the road towards artificial general intelligence. However, tasks in current real-world business applications cannot yet be solved by machines alone. We, therefore, identify the need for developing socio-technological ensembles of humans and machines. Such systems possess the ability to accomplish complex goals by combining human and artificial intelligence to collectively achieve superior results and continuously improve by learning from each other. Thus, the need for structured design knowledge for those systems arises. Following a taxonomy development method, this article provides three main contributions: First, we present a structured overview of interdisciplinary research on the role of humans in the machine learning pipeline. Second, we envision hybrid intelligence systems and conceptualize the relevant dimensions for system design for the first time. Finally, we offer useful guidance for system developers during the implementation of such applications.
CreatiDesign: A Unified Multi-Conditional Diffusion Transformer for Creative Graphic Design
Graphic design plays a vital role in visual communication across advertising, marketing, and multimedia entertainment. Prior work has explored automated graphic design generation using diffusion models, aiming to streamline creative workflows and democratize design capabilities. However, complex graphic design scenarios require accurately adhering to design intent specified by multiple heterogeneous user-provided elements (\eg images, layouts, and texts), which pose multi-condition control challenges for existing methods. Specifically, previous single-condition control models demonstrate effectiveness only within their specialized domains but fail to generalize to other conditions, while existing multi-condition methods often lack fine-grained control over each sub-condition and compromise overall compositional harmony. To address these limitations, we introduce CreatiDesign, a systematic solution for automated graphic design covering both model architecture and dataset construction. First, we design a unified multi-condition driven architecture that enables flexible and precise integration of heterogeneous design elements with minimal architectural modifications to the base diffusion model. Furthermore, to ensure that each condition precisely controls its designated image region and to avoid interference between conditions, we propose a multimodal attention mask mechanism. Additionally, we develop a fully automated pipeline for constructing graphic design datasets, and introduce a new dataset with 400K samples featuring multi-condition annotations, along with a comprehensive benchmark. Experimental results show that CreatiDesign outperforms existing models by a clear margin in faithfully adhering to user intent.
CADmium: Fine-Tuning Code Language Models for Text-Driven Sequential CAD Design
Computer-aided design (CAD) is the digital construction of 2D and 3D objects, and is central to a wide range of engineering and manufacturing applications like automobile and aviation. Despite its importance, CAD modeling remains largely a time-intensive, manual task. Recent works have attempted to automate this process with small transformer-based models and handcrafted CAD sequence representations. However, there has been little effort to leverage the potential of large language models (LLMs) for sequential CAD design. In this work, we introduce a new large-scale dataset of more than 170k CAD models annotated with high-quality, human-like descriptions generated with our pipeline based on GPT-4.1. Using this dataset, we fine-tune powerful code-LLMs to generate CAD sequences represented in a JSON-based format from natural language descriptions, demonstrating the viability and effectiveness of this approach for text-conditioned CAD generation. Because simple metrics often fail to reflect the quality of generated objects, we introduce geometric and topological metrics based on sphericity, mean curvature, and Euler characteristic to provide richer structural insights. Our experiments and ablation studies on both synthetic and human-annotated data demonstrate that CADmium is able to automate CAD design, drastically speeding up the design of new objects. The dataset, code, and fine-tuned models are available online.
FACT: Learning Governing Abstractions Behind Integer Sequences
Integer sequences are of central importance to the modeling of concepts admitting complete finitary descriptions. We introduce a novel view on the learning of such concepts and lay down a set of benchmarking tasks aimed at conceptual understanding by machine learning models. These tasks indirectly assess model ability to abstract, and challenge them to reason both interpolatively and extrapolatively from the knowledge gained by observing representative examples. To further aid research in knowledge representation and reasoning, we present FACT, the Finitary Abstraction Comprehension Toolkit. The toolkit surrounds a large dataset of integer sequences comprising both organic and synthetic entries, a library for data pre-processing and generation, a set of model performance evaluation tools, and a collection of baseline model implementations, enabling the making of the future advancements with ease.
Classification with Conceptual Safeguards
We propose a new approach to promote safety in classification tasks with established concepts. Our approach -- called a conceptual safeguard -- acts as a verification layer for models that predict a target outcome by first predicting the presence of intermediate concepts. Given this architecture, a safeguard ensures that a model meets a minimal level of accuracy by abstaining from uncertain predictions. In contrast to a standard selective classifier, a safeguard provides an avenue to improve coverage by allowing a human to confirm the presence of uncertain concepts on instances on which it abstains. We develop methods to build safeguards that maximize coverage without compromising safety, namely techniques to propagate the uncertainty in concept predictions and to flag salient concepts for human review. We benchmark our approach on a collection of real-world and synthetic datasets, showing that it can improve performance and coverage in deep learning tasks.
Toward General Design Principles for Generative AI Applications
Generative AI technologies are growing in power, utility, and use. As generative technologies are being incorporated into mainstream applications, there is a need for guidance on how to design those applications to foster productive and safe use. Based on recent research on human-AI co-creation within the HCI and AI communities, we present a set of seven principles for the design of generative AI applications. These principles are grounded in an environment of generative variability. Six principles are focused on designing for characteristics of generative AI: multiple outcomes & imperfection; exploration & control; and mental models & explanations. In addition, we urge designers to design against potential harms that may be caused by a generative model's hazardous output, misuse, or potential for human displacement. We anticipate these principles to usefully inform design decisions made in the creation of novel human-AI applications, and we invite the community to apply, revise, and extend these principles to their own work.
Spark: A System for Scientifically Creative Idea Generation
Recently, large language models (LLMs) have shown promising abilities to generate novel research ideas in science, a direction which coincides with many foundational principles in computational creativity (CC). In light of these developments, we present an idea generation system named Spark that couples retrieval-augmented idea generation using LLMs with a reviewer model named Judge trained on 600K scientific reviews from OpenReview. Our work is both a system demonstration and intended to inspire other CC researchers to explore grounding the generation and evaluation of scientific ideas within foundational CC principles. To this end, we release the annotated dataset used to train Judge, inviting other researchers to explore the use of LLMs for idea generation and creative evaluations.
Constrained Graphic Layout Generation via Latent Optimization
It is common in graphic design humans visually arrange various elements according to their design intent and semantics. For example, a title text almost always appears on top of other elements in a document. In this work, we generate graphic layouts that can flexibly incorporate such design semantics, either specified implicitly or explicitly by a user. We optimize using the latent space of an off-the-shelf layout generation model, allowing our approach to be complementary to and used with existing layout generation models. Our approach builds on a generative layout model based on a Transformer architecture, and formulates the layout generation as a constrained optimization problem where design constraints are used for element alignment, overlap avoidance, or any other user-specified relationship. We show in the experiments that our approach is capable of generating realistic layouts in both constrained and unconstrained generation tasks with a single model. The code is available at https://github.com/ktrk115/const_layout .
COLE: A Hierarchical Generation Framework for Multi-Layered and Editable Graphic Design
Graphic design, which has been evolving since the 15th century, plays a crucial role in advertising. The creation of high-quality designs demands design-oriented planning, reasoning, and layer-wise generation. Unlike the recent CanvaGPT, which integrates GPT-4 with existing design templates to build a custom GPT, this paper introduces the COLE system - a hierarchical generation framework designed to comprehensively address these challenges. This COLE system can transform a vague intention prompt into a high-quality multi-layered graphic design, while also supporting flexible editing based on user input. Examples of such input might include directives like ``design a poster for Hisaishi's concert.'' The key insight is to dissect the complex task of text-to-design generation into a hierarchy of simpler sub-tasks, each addressed by specialized models working collaboratively. The results from these models are then consolidated to produce a cohesive final output. Our hierarchical task decomposition can streamline the complex process and significantly enhance generation reliability. Our COLE system comprises multiple fine-tuned Large Language Models (LLMs), Large Multimodal Models (LMMs), and Diffusion Models (DMs), each specifically tailored for design-aware layer-wise captioning, layout planning, reasoning, and the task of generating images and text. Furthermore, we construct the DESIGNINTENTION benchmark to demonstrate the superiority of our COLE system over existing methods in generating high-quality graphic designs from user intent. Last, we present a Canva-like multi-layered image editing tool to support flexible editing of the generated multi-layered graphic design images. We perceive our COLE system as an important step towards addressing more complex and multi-layered graphic design generation tasks in the future.
Mapping, modeling, and reprogramming cell-fate decision making systems
Many cellular processes involve information processing and decision making. We can probe these processes at increasing molecular detail. The analysis of heterogeneous data remains a challenge that requires new ways of thinking about cells in quantitative, predictive, and mechanistic ways. We discuss the role of mathematical models in the context of cell-fate decision making systems across the tree of life. Complex multi-cellular organisms have been a particular focus, but single celled organisms also have to sense and respond to their environment. We center our discussion around the idea of design principles which we can learn from observations and modeling, and exploit in order to (re)-design or guide cellular behavior.
Compositional Generative Inverse Design
Inverse design, where we seek to design input variables in order to optimize an underlying objective function, is an important problem that arises across fields such as mechanical engineering to aerospace engineering. Inverse design is typically formulated as an optimization problem, with recent works leveraging optimization across learned dynamics models. However, as models are optimized they tend to fall into adversarial modes, preventing effective sampling. We illustrate that by instead optimizing over the learned energy function captured by the diffusion model, we can avoid such adversarial examples and significantly improve design performance. We further illustrate how such a design system is compositional, enabling us to combine multiple different diffusion models representing subcomponents of our desired system to design systems with every specified component. In an N-body interaction task and a challenging 2D multi-airfoil design task, we demonstrate that by composing the learned diffusion model at test time, our method allows us to design initial states and boundary shapes that are more complex than those in the training data. Our method generalizes to more objects for N-body dataset and discovers formation flying to minimize drag in the multi-airfoil design task. Project website and code can be found at https://github.com/AI4Science-WestlakeU/cindm.
GroundUp: Rapid Sketch-Based 3D City Massing
We propose GroundUp, the first sketch-based ideation tool for 3D city massing of urban areas. We focus on early-stage urban design, where sketching is a common tool and the design starts from balancing building volumes (masses) and open spaces. With Human-Centered AI in mind, we aim to help architects quickly revise their ideas by easily switching between 2D sketches and 3D models, allowing for smoother iteration and sharing of ideas. Inspired by feedback from architects and existing workflows, our system takes as a first input a user sketch of multiple buildings in a top-down view. The user then draws a perspective sketch of the envisioned site. Our method is designed to exploit the complementarity of information in the two sketches and allows users to quickly preview and adjust the inferred 3D shapes. Our model has two main components. First, we propose a novel sketch-to-depth prediction network for perspective sketches that exploits top-down sketch shapes. Second, we use depth cues derived from the perspective sketch as a condition to our diffusion model, which ultimately completes the geometry in a top-down view. Thus, our final 3D geometry is represented as a heightfield, allowing users to construct the city `from the ground up'.
LaTCoder: Converting Webpage Design to Code with Layout-as-Thought
Converting webpage designs into code (design-to-code) plays a vital role in User Interface (UI) development for front-end developers, bridging the gap between visual design and functional implementation. While recent Multimodal Large Language Models (MLLMs) have shown significant potential in design-to-code tasks, they often fail to accurately preserve the layout during code generation. To this end, we draw inspiration from the Chain-of-Thought (CoT) reasoning in human cognition and propose LaTCoder, a novel approach that enhances layout preservation in webpage design during code generation with Layout-as-Thought (LaT). Specifically, we first introduce a simple yet efficient algorithm to divide the webpage design into image blocks. Next, we prompt MLLMs using a CoTbased approach to generate code for each block. Finally, we apply two assembly strategies-absolute positioning and an MLLM-based method-followed by dynamic selection to determine the optimal output. We evaluate the effectiveness of LaTCoder using multiple backbone MLLMs (i.e., DeepSeek-VL2, Gemini, and GPT-4o) on both a public benchmark and a newly introduced, more challenging benchmark (CC-HARD) that features complex layouts. The experimental results on automatic metrics demonstrate significant improvements. Specifically, TreeBLEU scores increased by 66.67% and MAE decreased by 38% when using DeepSeek-VL2, compared to direct prompting. Moreover, the human preference evaluation results indicate that annotators favor the webpages generated by LaTCoder in over 60% of cases, providing strong evidence of the effectiveness of our method.
Concept-Oriented Deep Learning with Large Language Models
Large Language Models (LLMs) have been successfully used in many natural-language tasks and applications including text generation and AI chatbots. They also are a promising new technology for concept-oriented deep learning (CODL). However, the prerequisite is that LLMs understand concepts and ensure conceptual consistency. We discuss these in this paper, as well as major uses of LLMs for CODL including concept extraction from text, concept graph extraction from text, and concept learning. Human knowledge consists of both symbolic (conceptual) knowledge and embodied (sensory) knowledge. Text-only LLMs, however, can represent only symbolic (conceptual) knowledge. Multimodal LLMs, on the other hand, are capable of representing the full range (conceptual and sensory) of human knowledge. We discuss conceptual understanding in visual-language LLMs, the most important multimodal LLMs, and major uses of them for CODL including concept extraction from image, concept graph extraction from image, and concept learning. While uses of LLMs for CODL are valuable standalone, they are particularly valuable as part of LLM applications such as AI chatbots.
Generative Visual Communication in the Era of Vision-Language Models
Visual communication, dating back to prehistoric cave paintings, is the use of visual elements to convey ideas and information. In today's visually saturated world, effective design demands an understanding of graphic design principles, visual storytelling, human psychology, and the ability to distill complex information into clear visuals. This dissertation explores how recent advancements in vision-language models (VLMs) can be leveraged to automate the creation of effective visual communication designs. Although generative models have made great progress in generating images from text, they still struggle to simplify complex ideas into clear, abstract visuals and are constrained by pixel-based outputs, which lack flexibility for many design tasks. To address these challenges, we constrain the models' operational space and introduce task-specific regularizations. We explore various aspects of visual communication, namely, sketches and visual abstraction, typography, animation, and visual inspiration.
Concept Decomposition for Visual Exploration and Inspiration
A creative idea is often born from transforming, combining, and modifying ideas from existing visual examples capturing various concepts. However, one cannot simply copy the concept as a whole, and inspiration is achieved by examining certain aspects of the concept. Hence, it is often necessary to separate a concept into different aspects to provide new perspectives. In this paper, we propose a method to decompose a visual concept, represented as a set of images, into different visual aspects encoded in a hierarchical tree structure. We utilize large vision-language models and their rich latent space for concept decomposition and generation. Each node in the tree represents a sub-concept using a learned vector embedding injected into the latent space of a pretrained text-to-image model. We use a set of regularizations to guide the optimization of the embedding vectors encoded in the nodes to follow the hierarchical structure of the tree. Our method allows to explore and discover new concepts derived from the original one. The tree provides the possibility of endless visual sampling at each node, allowing the user to explore the hidden sub-concepts of the object of interest. The learned aspects in each node can be combined within and across trees to create new visual ideas, and can be used in natural language sentences to apply such aspects to new designs.
MK2 at PBIG Competition: A Prompt Generation Solution
The Patent-Based Idea Generation task asks systems to turn real patents into product ideas viable within three years. We propose MK2, a prompt-centric pipeline: Gemini 2.5 drafts and iteratively edits a prompt, grafting useful fragments from weaker outputs; GPT-4.1 then uses this prompt to create one idea per patent, and an Elo loop judged by Qwen3-8B selects the best prompt-all without extra training data. Across three domains, two evaluator types, and six criteria, MK2 topped the automatic leaderboard and won 25 of 36 tests. Only the materials-chemistry track lagged, indicating the need for deeper domain grounding; yet, the results show that lightweight prompt engineering has already delivered competitive, commercially relevant ideation from patents.
CAD-GPT: Synthesising CAD Construction Sequence with Spatial Reasoning-Enhanced Multimodal LLMs
Computer-aided design (CAD) significantly enhances the efficiency, accuracy, and innovation of design processes by enabling precise 2D and 3D modeling, extensive analysis, and optimization. Existing methods for creating CAD models rely on latent vectors or point clouds, which are difficult to obtain and costly to store. Recent advances in Multimodal Large Language Models (MLLMs) have inspired researchers to use natural language instructions and images for CAD model construction. However, these models still struggle with inferring accurate 3D spatial location and orientation, leading to inaccuracies in determining the spatial 3D starting points and extrusion directions for constructing geometries. This work introduces CAD-GPT, a CAD synthesis method with spatial reasoning-enhanced MLLM that takes either a single image or a textual description as input. To achieve precise spatial inference, our approach introduces a 3D Modeling Spatial Mechanism. This method maps 3D spatial positions and 3D sketch plane rotation angles into a 1D linguistic feature space using a specialized spatial unfolding mechanism, while discretizing 2D sketch coordinates into an appropriate planar space to enable precise determination of spatial starting position, sketch orientation, and 2D sketch coordinate translations. Extensive experiments demonstrate that CAD-GPT consistently outperforms existing state-of-the-art methods in CAD model synthesis, both quantitatively and qualitatively.
Uncovering Conceptual Blindspots in Generative Image Models Using Sparse Autoencoders
Despite their impressive performance, generative image models trained on large-scale datasets frequently fail to produce images with seemingly simple concepts -- e.g., human hands or objects appearing in groups of four -- that are reasonably expected to appear in the training data. These failure modes have largely been documented anecdotally, leaving open the question of whether they reflect idiosyncratic anomalies or more structural limitations of these models. To address this, we introduce a systematic approach for identifying and characterizing "conceptual blindspots" -- concepts present in the training data but absent or misrepresented in a model's generations. Our method leverages sparse autoencoders (SAEs) to extract interpretable concept embeddings, enabling a quantitative comparison of concept prevalence between real and generated images. We train an archetypal SAE (RA-SAE) on DINOv2 features with 32,000 concepts -- the largest such SAE to date -- enabling fine-grained analysis of conceptual disparities. Applied to four popular generative models (Stable Diffusion 1.5/2.1, PixArt, and Kandinsky), our approach reveals specific suppressed blindspots (e.g., bird feeders, DVD discs, and whitespaces on documents) and exaggerated blindspots (e.g., wood background texture and palm trees). At the individual datapoint level, we further isolate memorization artifacts -- instances where models reproduce highly specific visual templates seen during training. Overall, we propose a theoretically grounded framework for systematically identifying conceptual blindspots in generative models by assessing their conceptual fidelity with respect to the underlying data-generating process.
CLS-CAD: Synthesizing CAD Assemblies in Fusion 360
The CAD design process includes a number of repetitive steps when creating assemblies. This issue is compounded when engineering whole product lines or design families, as steps like inserting parts common to all variations, such as fasteners and product-integral base parts, get repeated numerous times. This makes creating designs time-, and as a result, cost-intensive. While many CAD software packages have APIs, the effort of creating use-case specific plugins to automate creation of assemblies usually outweighs the benefit. We developed a plugin for the CAD software package "Fusion 360" which tackles this issue. The plugin adds several graphical interfaces to Fusion 360 that allow parts to be annotated with types, subtype hierarchies to be managed, and requests to synthesize assembly programs for assemblies to be posed. The plugin is use-case agnostic and is able to generate arbitrary open kinematic chain structures. We envision engineers working with CAD software being able to make designed parts reusable and automate the generation of different design alternatives as well as whole product lines.
PLay: Parametrically Conditioned Layout Generation using Latent Diffusion
Layout design is an important task in various design fields, including user interface, document, and graphic design. As this task requires tedious manual effort by designers, prior works have attempted to automate this process using generative models, but commonly fell short of providing intuitive user controls and achieving design objectives. In this paper, we build a conditional latent diffusion model, PLay, that generates parametrically conditioned layouts in vector graphic space from user-specified guidelines, which are commonly used by designers for representing their design intents in current practices. Our method outperforms prior works across three datasets on metrics including FID and FD-VG, and in user study. Moreover, it brings a novel and interactive experience to professional layout design processes.
Exploring the Evolution of Physics Cognition in Video Generation: A Survey
Recent advancements in video generation have witnessed significant progress, especially with the rapid advancement of diffusion models. Despite this, their deficiencies in physical cognition have gradually received widespread attention - generated content often violates the fundamental laws of physics, falling into the dilemma of ''visual realism but physical absurdity". Researchers began to increasingly recognize the importance of physical fidelity in video generation and attempted to integrate heuristic physical cognition such as motion representations and physical knowledge into generative systems to simulate real-world dynamic scenarios. Considering the lack of a systematic overview in this field, this survey aims to provide a comprehensive summary of architecture designs and their applications to fill this gap. Specifically, we discuss and organize the evolutionary process of physical cognition in video generation from a cognitive science perspective, while proposing a three-tier taxonomy: 1) basic schema perception for generation, 2) passive cognition of physical knowledge for generation, and 3) active cognition for world simulation, encompassing state-of-the-art methods, classical paradigms, and benchmarks. Subsequently, we emphasize the inherent key challenges in this domain and delineate potential pathways for future research, contributing to advancing the frontiers of discussion in both academia and industry. Through structured review and interdisciplinary analysis, this survey aims to provide directional guidance for developing interpretable, controllable, and physically consistent video generation paradigms, thereby propelling generative models from the stage of ''visual mimicry'' towards a new phase of ''human-like physical comprehension''.
Everything of Thoughts: Defying the Law of Penrose Triangle for Thought Generation
Recent advancements in Large Language Models (LLMs) have revolutionized decision-making by breaking down complex problems into more manageable language sequences referred to as ``thoughts''. An effective thought design should consider three key perspectives: performance, efficiency, and flexibility. However, existing thought can at most exhibit two of these attributes. To address these limitations, we introduce a novel thought prompting approach called ``Everything of Thoughts'' (XoT) to defy the law of ``Penrose triangle of existing thought paradigms. XoT leverages pretrained reinforcement learning and Monte Carlo Tree Search (MCTS) to incorporate external domain knowledge into thoughts, thereby enhancing LLMs' capabilities and enabling them to generalize to unseen problems efficiently. Through the utilization of the MCTS-LLM collaborative thought revision framework, this approach autonomously produces high-quality comprehensive cognitive mappings with minimal LLM interactions. Additionally, XoT empowers LLMs to engage in unconstrained thinking, allowing for flexible cognitive mappings for problems with multiple solutions.
Topologies of Reasoning: Demystifying Chains, Trees, and Graphs of Thoughts
The field of natural language processing (NLP) has witnessed significant progress in recent years, with a notable focus on improving large language models' (LLM) performance through innovative prompting techniques. Among these, prompt engineering coupled with structures has emerged as a promising paradigm, with designs such as Chain-of-Thought, Tree of Thoughts, or Graph of Thoughts, in which the overall LLM reasoning is guided by a structure such as a graph. As illustrated with numerous examples, this paradigm significantly enhances the LLM's capability to solve numerous tasks, ranging from logical or mathematical reasoning to planning or creative writing. To facilitate the understanding of this growing field and pave the way for future developments, we devise a general blueprint for effective and efficient LLM reasoning schemes. For this, we conduct an in-depth analysis of the prompt execution pipeline, clarifying and clearly defining different concepts. We then build the first taxonomy of structure-enhanced LLM reasoning schemes. We focus on identifying fundamental classes of harnessed structures, and we analyze the representations of these structures, algorithms executed with these structures, and many others. We refer to these structures as reasoning topologies, because their representation becomes to a degree spatial, as they are contained within the LLM context. Our study compares existing prompting schemes using the proposed taxonomy, discussing how certain design choices lead to different patterns in performance and cost. We also outline theoretical underpinnings, relationships between prompting and others parts of the LLM ecosystem such as knowledge bases, and the associated research challenges. Our work will help to advance future prompt engineering techniques.
Concepts in Motion: Temporal Bottlenecks for Interpretable Video Classification
Conceptual models such as Concept Bottleneck Models (CBMs) have driven substantial progress in improving interpretability for image classification by leveraging human-interpretable concepts. However, extending these models from static images to sequences of images, such as video data, introduces a significant challenge due to the temporal dependencies inherent in videos, which are essential for capturing actions and events. In this work, we introduce MoTIF (Moving Temporal Interpretable Framework), an architectural design inspired by a transformer that adapts the concept bottleneck framework for video classification and handles sequences of arbitrary length. Within the video domain, concepts refer to semantic entities such as objects, attributes, or higher-level components (e.g., 'bow', 'mount', 'shoot') that reoccur across time - forming motifs collectively describing and explaining actions. Our design explicitly enables three complementary perspectives: global concept importance across the entire video, local concept relevance within specific windows, and temporal dependencies of a concept over time. Our results demonstrate that the concept-based modeling paradigm can be effectively transferred to video data, enabling a better understanding of concept contributions in temporal contexts while maintaining competitive performance. Code available at github.com/patrick-knab/MoTIF.
Exploring Challenges and Opportunities to Support Designers in Learning to Co-create with AI-based Manufacturing Design Tools
AI-based design tools are proliferating in professional software to assist engineering and industrial designers in complex manufacturing and design tasks. These tools take on more agentic roles than traditional computer-aided design tools and are often portrayed as "co-creators." Yet, working effectively with such systems requires different skills than working with complex CAD tools alone. To date, we know little about how engineering designers learn to work with AI-based design tools. In this study, we observed trained designers as they learned to work with two AI-based tools on a realistic design task. We find that designers face many challenges in learning to effectively co-create with current systems, including challenges in understanding and adjusting AI outputs and in communicating their design goals. Based on our findings, we highlight several design opportunities to better support designer-AI co-creation.
Fusion of ML with numerical simulation for optimized propeller design
In computer-aided engineering design, the goal of a designer is to find an optimal design on a given requirement using the numerical simulator in loop with an optimization method. In this design optimization process, a good design optimization process is one that can reduce the time from inception to design. In this work, we take a class of design problem, that is computationally cheap to evaluate but has high dimensional design space. In such cases, traditional surrogate-based optimization does not offer any benefits. In this work, we propose an alternative way to use ML model to surrogate the design process that formulates the search problem as an inverse problem and can save time by finding the optimal design or at least a good initial seed design for optimization. By using this trained surrogate model with the traditional optimization method, we can get the best of both worlds. We call this as Surrogate Assisted Optimization (SAO)- a hybrid approach by mixing ML surrogate with the traditional optimization method. Empirical evaluations of propeller design problems show that a better efficient design can be found in fewer evaluations using SAO.
Symmetry-Aware Robot Design with Structured Subgroups
Robot design aims at learning to create robots that can be easily controlled and perform tasks efficiently. Previous works on robot design have proven its ability to generate robots for various tasks. However, these works searched the robots directly from the vast design space and ignored common structures, resulting in abnormal robots and poor performance. To tackle this problem, we propose a Symmetry-Aware Robot Design (SARD) framework that exploits the structure of the design space by incorporating symmetry searching into the robot design process. Specifically, we represent symmetries with the subgroups of the dihedral group and search for the optimal symmetry in structured subgroups. Then robots are designed under the searched symmetry. In this way, SARD can design efficient symmetric robots while covering the original design space, which is theoretically analyzed. We further empirically evaluate SARD on various tasks, and the results show its superior efficiency and generalizability.
Sketch2FullStack: Generating Skeleton Code of Full Stack Website and Application from Sketch using Deep Learning and Computer Vision
For a full-stack web or app development, it requires a software firm or more specifically a team of experienced developers to contribute a large portion of their time and resources to design the website and then convert it to code. As a result, the efficiency of the development team is significantly reduced when it comes to converting UI wireframes and database schemas into an actual working system. It would save valuable resources and fasten the overall workflow if the clients or developers can automate this process of converting the pre-made full-stack website design to get a partially working if not fully working code. In this paper, we present a novel approach of generating the skeleton code from sketched images using Deep Learning and Computer Vision approaches. The dataset for training are first-hand sketched images of low fidelity wireframes, database schemas and class diagrams. The approach consists of three parts. First, the front-end or UI elements detection and extraction from custom-made UI wireframes. Second, individual database table creation from schema designs and lastly, creating a class file from class diagrams.
DeepSolution: Boosting Complex Engineering Solution Design via Tree-based Exploration and Bi-point Thinking
Designing solutions for complex engineering challenges is crucial in human production activities. However, previous research in the retrieval-augmented generation (RAG) field has not sufficiently addressed tasks related to the design of complex engineering solutions. To fill this gap, we introduce a new benchmark, SolutionBench, to evaluate a system's ability to generate complete and feasible solutions for engineering problems with multiple complex constraints. To further advance the design of complex engineering solutions, we propose a novel system, SolutionRAG, that leverages the tree-based exploration and bi-point thinking mechanism to generate reliable solutions. Extensive experimental results demonstrate that SolutionRAG achieves state-of-the-art (SOTA) performance on the SolutionBench, highlighting its potential to enhance the automation and reliability of complex engineering solution design in real-world applications.
Neural Design Network: Graphic Layout Generation with Constraints
Graphic design is essential for visual communication with layouts being fundamental to composing attractive designs. Layout generation differs from pixel-level image synthesis and is unique in terms of the requirement of mutual relations among the desired components. We propose a method for design layout generation that can satisfy user-specified constraints. The proposed neural design network (NDN) consists of three modules. The first module predicts a graph with complete relations from a graph with user-specified relations. The second module generates a layout from the predicted graph. Finally, the third module fine-tunes the predicted layout. Quantitative and qualitative experiments demonstrate that the generated layouts are visually similar to real design layouts. We also construct real designs based on predicted layouts for a better understanding of the visual quality. Finally, we demonstrate a practical application on layout recommendation.
IDEA-Bench: How Far are Generative Models from Professional Designing?
Real-world design tasks - such as picture book creation, film storyboard development using character sets, photo retouching, visual effects, and font transfer - are highly diverse and complex, requiring deep interpretation and extraction of various elements from instructions, descriptions, and reference images. The resulting images often implicitly capture key features from references or user inputs, making it challenging to develop models that can effectively address such varied tasks. While existing visual generative models can produce high-quality images based on prompts, they face significant limitations in professional design scenarios that involve varied forms and multiple inputs and outputs, even when enhanced with adapters like ControlNets and LoRAs. To address this, we introduce IDEA-Bench, a comprehensive benchmark encompassing 100 real-world design tasks, including rendering, visual effects, storyboarding, picture books, fonts, style-based, and identity-preserving generation, with 275 test cases to thoroughly evaluate a model's general-purpose generation capabilities. Notably, even the best-performing model only achieves 22.48 on IDEA-Bench, while the best general-purpose model only achieves 6.81. We provide a detailed analysis of these results, highlighting the inherent challenges and providing actionable directions for improvement. Additionally, we provide a subset of 18 representative tasks equipped with multimodal large language model (MLLM)-based auto-evaluation techniques to facilitate rapid model development and comparison. We releases the benchmark data, evaluation toolkits, and an online leaderboard at https://github.com/ali-vilab/IDEA-Bench, aiming to drive the advancement of generative models toward more versatile and applicable intelligent design systems.
The Future of AI: Exploring the Potential of Large Concept Models
The field of Artificial Intelligence (AI) continues to drive transformative innovations, with significant progress in conversational interfaces, autonomous vehicles, and intelligent content creation. Since the launch of ChatGPT in late 2022, the rise of Generative AI has marked a pivotal era, with the term Large Language Models (LLMs) becoming a ubiquitous part of daily life. LLMs have demonstrated exceptional capabilities in tasks such as text summarization, code generation, and creative writing. However, these models are inherently limited by their token-level processing, which restricts their ability to perform abstract reasoning, conceptual understanding, and efficient generation of long-form content. To address these limitations, Meta has introduced Large Concept Models (LCMs), representing a significant shift from traditional token-based frameworks. LCMs use concepts as foundational units of understanding, enabling more sophisticated semantic reasoning and context-aware decision-making. Given the limited academic research on this emerging technology, our study aims to bridge the knowledge gap by collecting, analyzing, and synthesizing existing grey literature to provide a comprehensive understanding of LCMs. Specifically, we (i) identify and describe the features that distinguish LCMs from LLMs, (ii) explore potential applications of LCMs across multiple domains, and (iii) propose future research directions and practical strategies to advance LCM development and adoption.
DesignRepair: Dual-Stream Design Guideline-Aware Frontend Repair with Large Language Models
The rise of Large Language Models (LLMs) has streamlined frontend interface creation through tools like Vercel's V0, yet surfaced challenges in design quality (e.g., accessibility, and usability). Current solutions, often limited by their focus, generalisability, or data dependency, fall short in addressing these complexities. Moreover, none of them examine the quality of LLM-generated UI design. In this work, we introduce DesignRepair, a novel dual-stream design guideline-aware system to examine and repair the UI design quality issues from both code aspect and rendered page aspect. We utilised the mature and popular Material Design as our knowledge base to guide this process. Specifically, we first constructed a comprehensive knowledge base encoding Google's Material Design principles into low-level component knowledge base and high-level system design knowledge base. After that, DesignRepair employs a LLM for the extraction of key components and utilizes the Playwright tool for precise page analysis, aligning these with the established knowledge bases. Finally, we integrate Retrieval-Augmented Generation with state-of-the-art LLMs like GPT-4 to holistically refine and repair frontend code through a strategic divide and conquer approach. Our extensive evaluations validated the efficacy and utility of our approach, demonstrating significant enhancements in adherence to design guidelines, accessibility, and user experience metrics.
CadVLM: Bridging Language and Vision in the Generation of Parametric CAD Sketches
Parametric Computer-Aided Design (CAD) is central to contemporary mechanical design. However, it encounters challenges in achieving precise parametric sketch modeling and lacks practical evaluation metrics suitable for mechanical design. We harness the capabilities of pre-trained foundation models, renowned for their successes in natural language processing and computer vision, to develop generative models specifically for CAD. These models are adept at understanding complex geometries and design reasoning, a crucial advancement in CAD technology. In this paper, we propose CadVLM, an end-to-end vision language model for CAD generation. Our approach involves adapting pre-trained foundation models to manipulate engineering sketches effectively, integrating both sketch primitive sequences and sketch images. Extensive experiments demonstrate superior performance on multiple CAD sketch generation tasks such as CAD autocompletion, CAD autoconstraint, and image conditional generation. To our knowledge, this is the first instance of a multimodal Large Language Model (LLM) being successfully applied to parametric CAD generation, representing a pioneering step in the field of computer-aided mechanical design.
DreamCreature: Crafting Photorealistic Virtual Creatures from Imagination
Recent text-to-image (T2I) generative models allow for high-quality synthesis following either text instructions or visual examples. Despite their capabilities, these models face limitations in creating new, detailed creatures within specific categories (e.g., virtual dog or bird species), which are valuable in digital asset creation and biodiversity analysis. To bridge this gap, we introduce a novel task, Virtual Creatures Generation: Given a set of unlabeled images of the target concepts (e.g., 200 bird species), we aim to train a T2I model capable of creating new, hybrid concepts within diverse backgrounds and contexts. We propose a new method called DreamCreature, which identifies and extracts the underlying sub-concepts (e.g., body parts of a specific species) in an unsupervised manner. The T2I thus adapts to generate novel concepts (e.g., new bird species) with faithful structures and photorealistic appearance by seamlessly and flexibly composing learned sub-concepts. To enhance sub-concept fidelity and disentanglement, we extend the textual inversion technique by incorporating an additional projector and tailored attention loss regularization. Extensive experiments on two fine-grained image benchmarks demonstrate the superiority of DreamCreature over prior methods in both qualitative and quantitative evaluation. Ultimately, the learned sub-concepts facilitate diverse creative applications, including innovative consumer product designs and nuanced property modifications.
DEsignBench: Exploring and Benchmarking DALL-E 3 for Imagining Visual Design
We introduce DEsignBench, a text-to-image (T2I) generation benchmark tailored for visual design scenarios. Recent T2I models like DALL-E 3 and others, have demonstrated remarkable capabilities in generating photorealistic images that align closely with textual inputs. While the allure of creating visually captivating images is undeniable, our emphasis extends beyond mere aesthetic pleasure. We aim to investigate the potential of using these powerful models in authentic design contexts. In pursuit of this goal, we develop DEsignBench, which incorporates test samples designed to assess T2I models on both "design technical capability" and "design application scenario." Each of these two dimensions is supported by a diverse set of specific design categories. We explore DALL-E 3 together with other leading T2I models on DEsignBench, resulting in a comprehensive visual gallery for side-by-side comparisons. For DEsignBench benchmarking, we perform human evaluations on generated images in DEsignBench gallery, against the criteria of image-text alignment, visual aesthetic, and design creativity. Our evaluation also considers other specialized design capabilities, including text rendering, layout composition, color harmony, 3D design, and medium style. In addition to human evaluations, we introduce the first automatic image generation evaluator powered by GPT-4V. This evaluator provides ratings that align well with human judgments, while being easily replicable and cost-efficient. A high-resolution version is available at https://github.com/design-bench/design-bench.github.io/raw/main/designbench.pdf?download=
Erasing Concepts from Text-to-Image Diffusion Models with Few-shot Unlearning
Generating images from text has become easier because of the scaling of diffusion models and advancements in the field of vision and language. These models are trained using vast amounts of data from the Internet. Hence, they often contain undesirable content such as copyrighted material. As it is challenging to remove such data and retrain the models, methods for erasing specific concepts from pre-trained models have been investigated. We propose a novel concept-erasure method that updates the text encoder using few-shot unlearning in which a few real images are used. The discussion regarding the generated images after erasing a concept has been lacking. While there are methods for specifying the transition destination for concepts, the validity of the specified concepts is unclear. Our method implicitly achieves this by transitioning to the latent concepts inherent in the model or the images. Our method can erase a concept within 10 s, making concept erasure more accessible than ever before. Implicitly transitioning to related concepts leads to more natural concept erasure. We applied the proposed method to various concepts and confirmed that concept erasure can be achieved tens to hundreds of times faster than with current methods. By varying the parameters to be updated, we obtained results suggesting that, like previous research, knowledge is primarily accumulated in the feed-forward networks of the text encoder. Our code is available at https://github.com/fmp453/few-shot-erasing
Tartarus: A Benchmarking Platform for Realistic And Practical Inverse Molecular Design
The efficient exploration of chemical space to design molecules with intended properties enables the accelerated discovery of drugs, materials, and catalysts, and is one of the most important outstanding challenges in chemistry. Encouraged by the recent surge in computer power and artificial intelligence development, many algorithms have been developed to tackle this problem. However, despite the emergence of many new approaches in recent years, comparatively little progress has been made in developing realistic benchmarks that reflect the complexity of molecular design for real-world applications. In this work, we develop a set of practical benchmark tasks relying on physical simulation of molecular systems mimicking real-life molecular design problems for materials, drugs, and chemical reactions. Additionally, we demonstrate the utility and ease of use of our new benchmark set by demonstrating how to compare the performance of several well-established families of algorithms. Surprisingly, we find that model performance can strongly depend on the benchmark domain. We believe that our benchmark suite will help move the field towards more realistic molecular design benchmarks, and move the development of inverse molecular design algorithms closer to designing molecules that solve existing problems in both academia and industry alike.
3D-FRONT: 3D Furnished Rooms with layOuts and semaNTics
We introduce 3D-FRONT (3D Furnished Rooms with layOuts and semaNTics), a new, large-scale, and comprehensive repository of synthetic indoor scenes highlighted by professionally designed layouts and a large number of rooms populated by high-quality textured 3D models with style compatibility. From layout semantics down to texture details of individual objects, our dataset is freely available to the academic community and beyond. Currently, 3D-FRONT contains 18,968 rooms diversely furnished by 3D objects, far surpassing all publicly available scene datasets. In addition, the 13,151 furniture objects all come with high-quality textures. While the floorplans and layout designs are directly sourced from professional creations, the interior designs in terms of furniture styles, color, and textures have been carefully curated based on a recommender system we develop to attain consistent styles as expert designs. Furthermore, we release Trescope, a light-weight rendering tool, to support benchmark rendering of 2D images and annotations from 3D-FRONT. We demonstrate two applications, interior scene synthesis and texture synthesis, that are especially tailored to the strengths of our new dataset. The project page is at: https://tianchi.aliyun.com/specials/promotion/alibaba-3d-scene-dataset.
ConceptBed: Evaluating Concept Learning Abilities of Text-to-Image Diffusion Models
The ability to understand visual concepts and replicate and compose these concepts from images is a central goal for computer vision. Recent advances in text-to-image (T2I) models have lead to high definition and realistic image quality generation by learning from large databases of images and their descriptions. However, the evaluation of T2I models has focused on photorealism and limited qualitative measures of visual understanding. To quantify the ability of T2I models in learning and synthesizing novel visual concepts, we introduce ConceptBed, a large-scale dataset that consists of 284 unique visual concepts, 5K unique concept compositions, and 33K composite text prompts. Along with the dataset, we propose an evaluation metric, Concept Confidence Deviation (CCD), that uses the confidence of oracle concept classifiers to measure the alignment between concepts generated by T2I generators and concepts contained in ground truth images. We evaluate visual concepts that are either objects, attributes, or styles, and also evaluate four dimensions of compositionality: counting, attributes, relations, and actions. Our human study shows that CCD is highly correlated with human understanding of concepts. Our results point to a trade-off between learning the concepts and preserving the compositionality which existing approaches struggle to overcome.
MeSH Suggester: A Library and System for MeSH Term Suggestion for Systematic Review Boolean Query Construction
Boolean query construction is often critical for medical systematic review literature search. To create an effective Boolean query, systematic review researchers typically spend weeks coming up with effective query terms and combinations. One challenge to creating an effective systematic review Boolean query is the selection of effective MeSH Terms to include in the query. In our previous work, we created neural MeSH term suggestion methods and compared them to state-of-the-art MeSH term suggestion methods. We found neural MeSH term suggestion methods to be highly effective. In this demonstration, we build upon our previous work by creating (1) a Web-based MeSH term suggestion prototype system that allows users to obtain suggestions from a number of underlying methods and (2) a Python library that implements ours and others' MeSH term suggestion methods and that is aimed at researchers who want to further investigate, create or deploy such type of methods. We describe the architecture of the web-based system and how to use it for the MeSH term suggestion task. For the Python library, we describe how the library can be used for advancing further research and experimentation, and we validate the results of the methods contained in the library on standard datasets. Our web-based prototype system is available at http://ielab-mesh-suggest.uqcloud.net, while our Python library is at https://github.com/ielab/meshsuggestlib.
BlenderAlchemy: Editing 3D Graphics with Vision-Language Models
Graphics design is important for various applications, including movie production and game design. To create a high-quality scene, designers usually need to spend hours in software like Blender, in which they might need to interleave and repeat operations, such as connecting material nodes, hundreds of times. Moreover, slightly different design goals may require completely different sequences, making automation difficult. In this paper, we propose a system that leverages Vision-Language Models (VLMs), like GPT-4V, to intelligently search the design action space to arrive at an answer that can satisfy a user's intent. Specifically, we design a vision-based edit generator and state evaluator to work together to find the correct sequence of actions to achieve the goal. Inspired by the role of visual imagination in the human design process, we supplement the visual reasoning capabilities of VLMs with "imagined" reference images from image-generation models, providing visual grounding of abstract language descriptions. In this paper, we provide empirical evidence suggesting our system can produce simple but tedious Blender editing sequences for tasks such as editing procedural materials from text and/or reference images, as well as adjusting lighting configurations for product renderings in complex scenes.
ICLR 2021 Challenge for Computational Geometry & Topology: Design and Results
This paper presents the computational challenge on differential geometry and topology that happened within the ICLR 2021 workshop "Geometric and Topological Representation Learning". The competition asked participants to provide creative contributions to the fields of computational geometry and topology through the open-source repositories Geomstats and Giotto-TDA. The challenge attracted 16 teams in its two month duration. This paper describes the design of the challenge and summarizes its main findings.
Can GPTs Evaluate Graphic Design Based on Design Principles?
Recent advancements in foundation models show promising capability in graphic design generation. Several studies have started employing Large Multimodal Models (LMMs) to evaluate graphic designs, assuming that LMMs can properly assess their quality, but it is unclear if the evaluation is reliable. One way to evaluate the quality of graphic design is to assess whether the design adheres to fundamental graphic design principles, which are the designer's common practice. In this paper, we compare the behavior of GPT-based evaluation and heuristic evaluation based on design principles using human annotations collected from 60 subjects. Our experiments reveal that, while GPTs cannot distinguish small details, they have a reasonably good correlation with human annotation and exhibit a similar tendency to heuristic metrics based on design principles, suggesting that they are indeed capable of assessing the quality of graphic design. Our dataset is available at https://cyberagentailab.github.io/Graphic-design-evaluation .
ThemeStation: Generating Theme-Aware 3D Assets from Few Exemplars
Real-world applications often require a large gallery of 3D assets that share a consistent theme. While remarkable advances have been made in general 3D content creation from text or image, synthesizing customized 3D assets following the shared theme of input 3D exemplars remains an open and challenging problem. In this work, we present ThemeStation, a novel approach for theme-aware 3D-to-3D generation. ThemeStation synthesizes customized 3D assets based on given few exemplars with two goals: 1) unity for generating 3D assets that thematically align with the given exemplars and 2) diversity for generating 3D assets with a high degree of variations. To this end, we design a two-stage framework that draws a concept image first, followed by a reference-informed 3D modeling stage. We propose a novel dual score distillation (DSD) loss to jointly leverage priors from both the input exemplars and the synthesized concept image. Extensive experiments and user studies confirm that ThemeStation surpasses prior works in producing diverse theme-aware 3D models with impressive quality. ThemeStation also enables various applications such as controllable 3D-to-3D generation.
Theory is Shapes
"Theory figures" are a staple of theoretical visualization research. Common shapes such as Cartesian planes and flowcharts can be used not only to explain conceptual contributions, but to think through and refine the contribution itself. Yet, theory figures tend to be limited to a set of standard shapes, limiting the creative and expressive potential of visualization theory. In this work, we explore how the shapes used in theory figures afford different understandings and explanations of their underlying phenomena. We speculate on the value of visualizing theories using more expressive configurations, such as icebergs, horseshoes, M\"obius strips, and BLT sandwiches. By reflecting on figure-making's generative role in the practice of theorizing, we conclude that theory is, in fact, shapes.
GuacaMol: Benchmarking Models for De Novo Molecular Design
De novo design seeks to generate molecules with required property profiles by virtual design-make-test cycles. With the emergence of deep learning and neural generative models in many application areas, models for molecular design based on neural networks appeared recently and show promising results. However, the new models have not been profiled on consistent tasks, and comparative studies to well-established algorithms have only seldom been performed. To standardize the assessment of both classical and neural models for de novo molecular design, we propose an evaluation framework, GuacaMol, based on a suite of standardized benchmarks. The benchmark tasks encompass measuring the fidelity of the models to reproduce the property distribution of the training sets, the ability to generate novel molecules, the exploration and exploitation of chemical space, and a variety of single and multi-objective optimization tasks. The benchmarking open-source Python code, and a leaderboard can be found on https://benevolent.ai/guacamol
