3 papers
cs.LG2026
Elign: Equivariant Diffusion Model Alignment from Foundational Machine Learning Force Fields
Yunyang Li, Lin Huang, Luojia Xia +2
Generative models for 3D molecular conformations must respect Euclidean symmetries and concentrate probability mass on thermodynamically favorable, mechanically stable structures.…
cs.CY2025
Risks of AI Scientists: Prioritizing Safeguarding Over Autonomy
Xiangru Tang, Qiao Jin, Kunlun Zhu +10
AI scientists powered by large language models have demonstrated substantial promise in autonomously conducting experiments and facilitating scientific discoveries across various d…
physics.chem-ph2025
Enhancing the Scalability and Applicability of Kohn-Sham Hamiltonians for Molecular Systems
Yunyang Li, Zaishuo Xia, Lin Huang +8
Density Functional Theory (DFT) is a pivotal method within quantum chemistry and materials science, with its core involving the construction and solution of the Kohn-Sham Hamiltoni…