2 papers
cs.LG2025
Artificial Intelligence for Science in Quantum, Atomistic, and Continuum Systems
Xuan Zhang, Limei Wang, Jacob Helwig +60
Advances in artificial intelligence (AI) are fueling a new paradigm of discoveries in natural sciences. Today, AI has started to advance natural sciences by improving, accelerating…
cs.LG2024
Equivariant Graph Network Approximations of High-Degree Polynomials for Force Field Prediction
Zhao Xu, Haiyang Yu, Montgomery Bohde +1
Recent advancements in equivariant deep models have shown promise in accurately predicting atomic potentials and force fields in molecular dynamics simulations. Using spherical har…