Daily Papers

Scale variation is a fundamental challenge in computer vision. Objects of the same class can have different sizes, and their perceived size is further affected by the distance from the camera. These variations are local to the objects, i.e., different object sizes may change differently within the same image. To effectively handle scale variations, we present a deep equilibrium canonicalizer (DEC) to improve the local scale equivariance of a model. DEC can be easily incorporated into existing network architectures and can be adapted to a pre-trained model. Notably, we show that on the competitive ImageNet benchmark, DEC improves both model performance and local scale consistency across four popular pre-trained deep-nets, e.g., ViT, DeiT, Swin, and BEiT. Our code is available at https://github.com/ashiq24/local-scale-equivariance.

In computer vision, models must be able to adapt to changes in image resolution to effectively carry out tasks such as image segmentation; This is known as scale-equivariance. Recent works have made progress in developing scale-equivariant convolutional neural networks, e.g., through weight-sharing and kernel resizing. However, these networks are not truly scale-equivariant in practice. Specifically, they do not consider anti-aliasing as they formulate the down-scaling operation in the continuous domain. To address this shortcoming, we directly formulate down-scaling in the discrete domain with consideration of anti-aliasing. We then propose a novel architecture based on Fourier layers to achieve truly scale-equivariant deep nets, i.e., absolute zero equivariance-error. Following prior works, we test this model on MNIST-scale and STL-10 datasets. Our proposed model achieves competitive classification performance while maintaining zero equivariance-error.

Latent diffusion models have emerged as the leading approach for generating high-quality images and videos, utilizing compressed latent representations to reduce the computational burden of the diffusion process. While recent advancements have primarily focused on scaling diffusion backbones and improving autoencoder reconstruction quality, the interaction between these components has received comparatively less attention. In this work, we perform a spectral analysis of modern autoencoders and identify inordinate high-frequency components in their latent spaces, which are especially pronounced in the autoencoders with a large bottleneck channel size. We hypothesize that this high-frequency component interferes with the coarse-to-fine nature of the diffusion synthesis process and hinders the generation quality. To mitigate the issue, we propose scale equivariance: a simple regularization strategy that aligns latent and RGB spaces across frequencies by enforcing scale equivariance in the decoder. It requires minimal code changes and only up to 20K autoencoder fine-tuning steps, yet significantly improves generation quality, reducing FID by 19% for image generation on ImageNet-1K 256^2 and FVD by at least 44% for video generation on Kinetics-700 17 times 256^2. The source code is available at https://github.com/snap-research/diffusability.

We introduce a data-free quantization method for deep neural networks that does not require fine-tuning or hyperparameter selection. It achieves near-original model performance on common computer vision architectures and tasks. 8-bit fixed-point quantization is essential for efficient inference on modern deep learning hardware. However, quantizing models to run in 8-bit is a non-trivial task, frequently leading to either significant performance reduction or engineering time spent on training a network to be amenable to quantization. Our approach relies on equalizing the weight ranges in the network by making use of a scale-equivariance property of activation functions. In addition the method corrects biases in the error that are introduced during quantization. This improves quantization accuracy performance, and can be applied to many common computer vision architectures with a straight forward API call. For common architectures, such as the MobileNet family, we achieve state-of-the-art quantized model performance. We further show that the method also extends to other computer vision architectures and tasks such as semantic segmentation and object detection.

We introduce Orb-v3, the next generation of the Orb family of universal interatomic potentials. Models in this family expand the performance-speed-memory Pareto frontier, offering near SoTA performance across a range of evaluations with a >10x reduction in latency and > 8x reduction in memory. Our experiments systematically traverse this frontier, charting the trade-off induced by roto-equivariance, conservatism and graph sparsity. Contrary to recent literature, we find that non-equivariant, non-conservative architectures can accurately model physical properties, including those which require higher-order derivatives of the potential energy surface. This model release is guided by the principle that the most valuable foundation models for atomic simulation will excel on all fronts: accuracy, latency and system size scalability. The reward for doing so is a new era of computational chemistry driven by high-throughput and mesoscale all-atom simulations.

Vision Transformers (ViTs) have achieved impressive results in computer vision by leveraging self-attention to model long-range dependencies. However, their emphasis on global context often comes at the expense of local feature extraction in small datasets, particularly due to the lack of key inductive biases such as locality and translation equivariance. To mitigate this, we propose CoSwin, a novel feature-fusion architecture that augments the hierarchical shifted window attention with localized convolutional feature learning. Specifically, CoSwin integrates a learnable local feature enhancement module into each attention block, enabling the model to simultaneously capture fine-grained spatial details and global semantic structure. We evaluate CoSwin on multiple image classification benchmarks including CIFAR-10, CIFAR-100, MNIST, SVHN, and Tiny ImageNet. Our experimental results show consistent performance gains over state-of-the-art convolutional and transformer-based models. Notably, CoSwin achieves improvements of 2.17% on CIFAR-10, 4.92% on CIFAR-100, 0.10% on MNIST, 0.26% on SVHN, and 4.47% on Tiny ImageNet over the baseline Swin Transformer. These improvements underscore the effectiveness of local-global feature fusion in enhancing the generalization and robustness of transformers for small-scale vision. Code and pretrained weights available at https://github.com/puskal-khadka/coswin

This paper introduces a new model to learn graph neural networks equivariant to rotations, translations, reflections and permutations called E(n)-Equivariant Graph Neural Networks (EGNNs). In contrast with existing methods, our work does not require computationally expensive higher-order representations in intermediate layers while it still achieves competitive or better performance. In addition, whereas existing methods are limited to equivariance on 3 dimensional spaces, our model is easily scaled to higher-dimensional spaces. We demonstrate the effectiveness of our method on dynamical systems modelling, representation learning in graph autoencoders and predicting molecular properties.

Recent interest in point cloud analysis has led rapid progress in designing deep learning methods for 3D models. However, state-of-the-art models are not robust to rotations, which remains an unknown prior to real applications and harms the model performance. In this work, we introduce a novel Patch-wise Rotation-invariant network (PaRot), which achieves rotation invariance via feature disentanglement and produces consistent predictions for samples with arbitrary rotations. Specifically, we design a siamese training module which disentangles rotation invariance and equivariance from patches defined over different scales, e.g., the local geometry and global shape, via a pair of rotations. However, our disentangled invariant feature loses the intrinsic pose information of each patch. To solve this problem, we propose a rotation-invariant geometric relation to restore the relative pose with equivariant information for patches defined over different scales. Utilising the pose information, we propose a hierarchical module which implements intra-scale and inter-scale feature aggregation for 3D shape learning. Moreover, we introduce a pose-aware feature propagation process with the rotation-invariant relative pose information embedded. Experiments show that our disentanglement module extracts high-quality rotation-robust features and the proposed lightweight model achieves competitive results in rotated 3D object classification and part segmentation tasks. Our project page is released at: https://patchrot.github.io/.

Any-scale image synthesis offers an efficient and scalable solution to synthesize photo-realistic images at any scale, even going beyond 2K resolution. However, existing GAN-based solutions depend excessively on convolutions and a hierarchical architecture, which introduce inconsistency and the ``texture sticking" issue when scaling the output resolution. From another perspective, INR-based generators are scale-equivariant by design, but their huge memory footprint and slow inference hinder these networks from being adopted in large-scale or real-time systems. In this work, we propose Column-Row Entangled Pixel Synthesis (CREPS), a new generative model that is both efficient and scale-equivariant without using any spatial convolutions or coarse-to-fine design. To save memory footprint and make the system scalable, we employ a novel bi-line representation that decomposes layer-wise feature maps into separate ``thick" column and row encodings. Experiments on various datasets, including FFHQ, LSUN-Church, MetFaces, and Flickr-Scenery, confirm CREPS' ability to synthesize scale-consistent and alias-free images at any arbitrary resolution with proper training and inference speed. Code is available at https://github.com/VinAIResearch/CREPS.

Large-scale sequence modeling has sparked rapid advances that now extend into biology and genomics. However, modeling genomic sequences introduces challenges such as the need to model long-range token interactions, the effects of upstream and downstream regions of the genome, and the reverse complementarity (RC) of DNA. Here, we propose an architecture motivated by these challenges that builds off the long-range Mamba block, and extends it to a BiMamba component that supports bi-directionality, and to a MambaDNA block that additionally supports RC equivariance. We use MambaDNA as the basis of Caduceus, the first family of RC equivariant bi-directional long-range DNA language models, and we introduce pre-training and fine-tuning strategies that yield Caduceus DNA foundation models. Caduceus outperforms previous long-range models on downstream benchmarks; on a challenging long-range variant effect prediction task, Caduceus exceeds the performance of 10x larger models that do not leverage bi-directionality or equivariance.

Large scale deep learning model, such as modern language models and diffusion architectures, have revolutionized applications ranging from natural language processing to computer vision. However, their deployment in distributed or decentralized environments raises significant privacy concerns, as sensitive data may be exposed during inference. Traditional techniques like secure multi-party computation, homomorphic encryption, and differential privacy offer partial remedies but often incur substantial computational overhead, latency penalties, or limited compatibility with non-linear network operations. In this work, we introduce Equivariant Encryption (EE), a novel paradigm designed to enable secure, "blind" inference on encrypted data with near zero performance overhead. Unlike fully homomorphic approaches that encrypt the entire computational graph, EE selectively obfuscates critical internal representations within neural network layers while preserving the exact functionality of both linear and a prescribed set of non-linear operations. This targeted encryption ensures that raw inputs, intermediate activations, and outputs remain confidential, even when processed on untrusted infrastructure. We detail the theoretical foundations of EE, compare its performance and integration complexity against conventional privacy preserving techniques, and demonstrate its applicability across a range of architectures, from convolutional networks to large language models. Furthermore, our work provides a comprehensive threat analysis, outlining potential attack vectors and baseline strategies, and benchmarks EE against standard inference pipelines in decentralized settings. The results confirm that EE maintains high fidelity and throughput, effectively bridging the gap between robust data confidentiality and the stringent efficiency requirements of modern, large scale model inference.

Molecular dynamics (MD) simulations play a crucial role in scientific research. Yet their computational cost often limits the timescales and system sizes that can be explored. Most data-driven efforts have been focused on reducing the computational cost of accurate interatomic forces required for solving the equations of motion. Despite their success, however, these machine learning interatomic potentials (MLIPs) are still bound to small time-steps. In this work, we introduce TrajCast, a transferable and data-efficient framework based on autoregressive equivariant message passing networks that directly updates atomic positions and velocities lifting the constraints imposed by traditional numerical integration. We benchmark our framework across various systems, including a small molecule, crystalline material, and bulk liquid, demonstrating excellent agreement with reference MD simulations for structural, dynamical, and energetic properties. Depending on the system, TrajCast allows for forecast intervals up to 30times larger than traditional MD time-steps, generating over 15 ns of trajectory data per day for a solid with more than 4,000 atoms. By enabling efficient large-scale simulations over extended timescales, TrajCast can accelerate materials discovery and explore physical phenomena beyond the reach of traditional simulations and experiments. An open-source implementation of TrajCast is accessible under https://github.com/IBM/trajcast.

Computational materials discovery is limited by the high cost of first-principles calculations. Machine learning (ML) potentials that predict energies from crystal structures are promising, but existing methods face computational bottlenecks. Steerable graph neural networks (GNNs) encode geometry with spherical harmonics, respecting atomic symmetries -- permutation, rotation, and translation -- for physically realistic predictions. Yet maintaining equivariance is difficult: activation functions must be modified, and each layer must handle multiple data types for different harmonic orders. We present Facet, a GNN architecture for efficient ML potentials, developed through systematic analysis of steerable GNNs. Our innovations include replacing expensive multi-layer perceptrons (MLPs) for interatomic distances with splines, which match performance while cutting computational and memory demands. We also introduce a general-purpose equivariant layer that mixes node information via spherical grid projection followed by standard MLPs -- faster than tensor products and more expressive than linear or gate layers. On the MPTrj dataset, Facet matches leading models with far fewer parameters and under 10% of their training compute. On a crystal relaxation task, it runs twice as fast as MACE models. We further show SevenNet-0's parameters can be reduced by over 25% with no accuracy loss. These techniques enable more than 10x faster training of large-scale foundation models for ML potentials, potentially reshaping computational materials discovery.

Recent progress has been made towards learning invariant or equivariant representations with self-supervised learning. While invariant methods are evaluated on large scale datasets, equivariant ones are evaluated in smaller, more controlled, settings. We aim at bridging the gap between the two in order to learn more diverse representations that are suitable for a wide range of tasks. We start by introducing a dataset called 3DIEBench, consisting of renderings from 3D models over 55 classes and more than 2.5 million images where we have full control on the transformations applied to the objects. We further introduce a predictor architecture based on hypernetworks to learn equivariant representations with no possible collapse to invariance. We introduce SIE (Split Invariant-Equivariant) which combines the hypernetwork-based predictor with representations split in two parts, one invariant, the other equivariant, to learn richer representations. We demonstrate significant performance gains over existing methods on equivariance related tasks from both a qualitative and quantitative point of view. We further analyze our introduced predictor and show how it steers the learned latent space. We hope that both our introduced dataset and approach will enable learning richer representations without supervision in more complex scenarios. Code and data are available at https://github.com/facebookresearch/SIE.

Equivariant Transformers such as Equiformer have demonstrated the efficacy of applying Transformers to the domain of 3D atomistic systems. However, they are still limited to small degrees of equivariant representations due to their computational complexity. In this paper, we investigate whether these architectures can scale well to higher degrees. Starting from Equiformer, we first replace SO(3) convolutions with eSCN convolutions to efficiently incorporate higher-degree tensors. Then, to better leverage the power of higher degrees, we propose three architectural improvements -- attention re-normalization, separable S^2 activation and separable layer normalization. Putting this all together, we propose EquiformerV2, which outperforms previous state-of-the-art methods on the large-scale OC20 dataset by up to 12% on forces, 4% on energies, offers better speed-accuracy trade-offs, and 2times reduction in DFT calculations needed for computing adsorption energies.

Molecular interactions often involve high-order relationships that cannot be fully captured by traditional graph-based models limited to pairwise connections. Hypergraphs naturally extend graphs by enabling multi-way interactions, making them well-suited for modeling complex molecular systems. In this work, we introduce EquiHGNN, an Equivariant HyperGraph Neural Network framework that integrates symmetry-aware representations to improve molecular modeling. By enforcing the equivariance under relevant transformation groups, our approach preserves geometric and topological properties, leading to more robust and physically meaningful representations. We examine a range of equivariant architectures and demonstrate that integrating symmetry constraints leads to notable performance gains on large-scale molecular datasets. Experiments on both small and large molecules show that high-order interactions offer limited benefits for small molecules but consistently outperform 2D graphs on larger ones. Adding geometric features to these high-order structures further improves the performance, emphasizing the value of spatial information in molecular learning. Our source code is available at https://github.com/HySonLab/EquiHGNN/

Location determination finds wide applications in daily life. Instead of existing efforts devoted to localizing tourist photos captured by perspective cameras, in this article, we focus on devising person positioning solutions using overhead fisheye cameras. Such solutions are advantageous in large field of view (FOV), low cost, anti-occlusion, and unaggressive work mode (without the necessity of cameras carried by persons). However, related studies are quite scarce, due to the paucity of data. To stimulate research in this exciting area, we present LOAF, the first large-scale overhead fisheye dataset for person detection and localization. LOAF is built with many essential features, e.g., i) the data cover abundant diversities in scenes, human pose, density, and location; ii) it contains currently the largest number of annotated pedestrian, i.e., 457K bounding boxes with groundtruth location information; iii) the body-boxes are labeled as radius-aligned so as to fully address the positioning challenge. To approach localization, we build a fisheye person detection network, which exploits the fisheye distortions by a rotation-equivariant training strategy and predict radius-aligned human boxes end-to-end. Then, the actual locations of the detected persons are calculated by a numerical solution on the fisheye model and camera altitude data. Extensive experiments on LOAF validate the superiority of our fisheye detector w.r.t. previous methods, and show that our whole fisheye positioning solution is able to locate all persons in FOV with an accuracy of 0.5 m, within 0.1 s.

Natural reading orders of words are crucial for information extraction from form-like documents. Despite recent advances in Graph Convolutional Networks (GCNs) on modeling spatial layout patterns of documents, they have limited ability to capture reading orders of given word-level node representations in a graph. We propose Reading Order Equivariant Positional Encoding (ROPE), a new positional encoding technique designed to apprehend the sequential presentation of words in documents. ROPE generates unique reading order codes for neighboring words relative to the target word given a word-level graph connectivity. We study two fundamental document entity extraction tasks including word labeling and word grouping on the public FUNSD dataset and a large-scale payment dataset. We show that ROPE consistently improves existing GCNs with a margin up to 8.4% F1-score.

We introduce pi^3, a feed-forward neural network that offers a novel approach to visual geometry reconstruction, breaking the reliance on a conventional fixed reference view. Previous methods often anchor their reconstructions to a designated viewpoint, an inductive bias that can lead to instability and failures if the reference is suboptimal. In contrast, pi^3 employs a fully permutation-equivariant architecture to predict affine-invariant camera poses and scale-invariant local point maps without any reference frames. This design makes our model inherently robust to input ordering and highly scalable. These advantages enable our simple and bias-free approach to achieve state-of-the-art performance on a wide range of tasks, including camera pose estimation, monocular/video depth estimation, and dense point map reconstruction. Code and models are publicly available.

Recent advances in Neural Fields have enabled powerful, discretization-invariant methods for learning neural operators that approximate solutions of Partial Differential Equations (PDEs) on general geometries. Building on these developments, we introduce enf2enf, an encoder--decoder methodology for predicting steady-state Partial Differential Equations with non-parameterized geometric variability, based on recently proposed Equivariant Neural Field architectures. In enf2enf, input geometries are encoded into latent point cloud embeddings that inherently preserve geometric grounding and capture local phenomena. The resulting representations are then combined with global parameters and directly decoded into continuous output fields, thus efficiently modeling the coupling between geometry and physics. By leveraging the inductive biases of locality and translation invariance, our approach is able to capture fine-scale physical features as well as complex shape variations, thereby enhancing generalization and physical compliance. Extensive experiments on a high-fidelity aerodynamic dataset, a hyper-elastic material benchmark, and multi-element airfoil geometries, demonstrate that the proposed model achieves superior or competitive performance compared to state-of-the-art graph based, operator learning, and neural field methods. Notably, our method supports real time inference and zero-shot super-resolution, enabling efficient training on low-resolution meshes while maintaining high accuracy on full-scale discretizations.

Graph neural networks that model 3D data, such as point clouds or atoms, are typically desired to be SO(3) equivariant, i.e., equivariant to 3D rotations. Unfortunately equivariant convolutions, which are a fundamental operation for equivariant networks, increase significantly in computational complexity as higher-order tensors are used. In this paper, we address this issue by reducing the SO(3) convolutions or tensor products to mathematically equivalent convolutions in SO(2) . This is accomplished by aligning the node embeddings' primary axis with the edge vectors, which sparsifies the tensor product and reduces the computational complexity from O(L^6) to O(L^3), where L is the degree of the representation. We demonstrate the potential implications of this improvement by proposing the Equivariant Spherical Channel Network (eSCN), a graph neural network utilizing our novel approach to equivariant convolutions, which achieves state-of-the-art results on the large-scale OC-20 and OC-22 datasets.

Protein representation learning (PRL) is crucial for understanding structure-function relationships, yet current sequence- and graph-based methods fail to capture the hierarchical organization inherent in protein structures. We introduce Topotein, a comprehensive framework that applies topological deep learning to PRL through the novel Protein Combinatorial Complex (PCC) and Topology-Complete Perceptron Network (TCPNet). Our PCC represents proteins at multiple hierarchical levels -- from residues to secondary structures to complete proteins -- while preserving geometric information at each level. TCPNet employs SE(3)-equivariant message passing across these hierarchical structures, enabling more effective capture of multi-scale structural patterns. Through extensive experiments on four PRL tasks, TCPNet consistently outperforms state-of-the-art geometric graph neural networks. Our approach demonstrates particular strength in tasks such as fold classification which require understanding of secondary structure arrangements, validating the importance of hierarchical topological features for protein analysis.

Blood vessels of the brain provide the human brain with the required nutrients and oxygen. As a vulnerable part of the cerebral blood supply, pathology of small vessels can cause serious problems such as Cerebral Small Vessel Diseases (CSVD). It has also been shown that CSVD is related to neurodegeneration, such as Alzheimer's disease. With the advancement of 7 Tesla MRI systems, higher spatial image resolution can be achieved, enabling the depiction of very small vessels in the brain. Non-Deep Learning-based approaches for vessel segmentation, e.g., Frangi's vessel enhancement with subsequent thresholding, are capable of segmenting medium to large vessels but often fail to segment small vessels. The sensitivity of these methods to small vessels can be increased by extensive parameter tuning or by manual corrections, albeit making them time-consuming, laborious, and not feasible for larger datasets. This paper proposes a deep learning architecture to automatically segment small vessels in 7 Tesla 3D Time-of-Flight (ToF) Magnetic Resonance Angiography (MRA) data. The algorithm was trained and evaluated on a small imperfect semi-automatically segmented dataset of only 11 subjects; using six for training, two for validation, and three for testing. The deep learning model based on U-Net Multi-Scale Supervision was trained using the training subset and was made equivariant to elastic deformations in a self-supervised manner using deformation-aware learning to improve the generalisation performance. The proposed technique was evaluated quantitatively and qualitatively against the test set and achieved a Dice score of 80.44 pm 0.83. Furthermore, the result of the proposed method was compared against a selected manually segmented region (62.07 resultant Dice) and has shown a considerable improvement (18.98\%) with deformation-aware learning.