1 ERPO: Advancing Safety Alignment via Ex-Ante Reasoning Preference Optimization Recent advancements in large language models (LLMs) have accelerated progress toward artificial general intelligence, yet their potential to generate harmful content poses critical safety challenges. Existing alignment methods often struggle to cover diverse safety scenarios and remain vulnerable to adversarial attacks. In this work, we propose Ex-Ante Reasoning Preference Optimization (ERPO), a novel safety alignment framework that equips LLMs with explicit preemptive reasoning through Chain-of-Thought and provides clear evidence for safety judgments by embedding predefined safety rules. Specifically, our approach consists of three stages: first, equipping the model with Ex-Ante reasoning through supervised fine-tuning (SFT) using a constructed reasoning module; second, enhancing safety, usefulness, and efficiency via Direct Preference Optimization (DPO); and third, mitigating inference latency with a length-controlled iterative preference optimization strategy. Experiments on multiple open-source LLMs demonstrate that ERPO significantly enhances safety performance while maintaining response efficiency. 9 authors · Apr 3
- Efficient and Scalable Density Functional Theory Hamiltonian Prediction through Adaptive Sparsity Hamiltonian matrix prediction is pivotal in computational chemistry, serving as the foundation for determining a wide range of molecular properties. While SE(3) equivariant graph neural networks have achieved remarkable success in this domain, their substantial computational cost--driven by high-order tensor product (TP) operations--restricts their scalability to large molecular systems with extensive basis sets. To address this challenge, we introduce SPHNet, an efficient and scalable equivariant network, that incorporates adaptive SParsity into Hamiltonian prediction. SPHNet employs two innovative sparse gates to selectively constrain non-critical interaction combinations, significantly reducing tensor product computations while maintaining accuracy. To optimize the sparse representation, we develop a Three-phase Sparsity Scheduler, ensuring stable convergence and achieving high performance at sparsity rates of up to 70%. Extensive evaluations on QH9 and PubchemQH datasets demonstrate that SPHNet achieves state-of-the-art accuracy while providing up to a 7x speedup over existing models. Beyond Hamiltonian prediction, the proposed sparsification techniques also hold significant potential for improving the efficiency and scalability of other SE(3) equivariant networks, further broadening their applicability and impact. Our code can be found at https://github.com/microsoft/SPHNet. 10 authors · Feb 3
- A search for extremely-high-energy neutrinos and first constraints on the ultra-high-energy cosmic-ray proton fraction with IceCube We present a search for the diffuse extremely-high-energy neutrino flux using 12.6 years of IceCube data. The non-observation of neutrinos with energies well above 10 , PeV constrains the all-flavor neutrino flux at 10^{18} , eV to a level of E^2 Phi_{nu_e + nu_mu + nu_tau} simeq 10^{-8} , GeV , cm^{-2} , s^{-1} , sr^{-1}, the most stringent limit to date. Using this data, we constrain the proton fraction of ultra-high-energy cosmic rays (UHECRs) above simeq 30 , EeV to be lesssim 70,% (at 90,% CL) if the cosmological evolution of the sources is comparable to or stronger than the star formation rate. This result complements direct air-shower measurements by being insensitive to uncertainties associated with hadronic interaction models. It is the first such result to disfavor the ``proton-only" hypothesis for UHECRs using neutrino data. 427 authors · Feb 3