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cs.LG2024
BioNeMo Framework: a modular, high-performance library for AI model development in drug discovery
Peter St. John, Dejun Lin, Polina Binder +89
Artificial Intelligence models encoding biology and chemistry are opening new routes to high-throughput and high-quality in-silico drug development. However, their training increas…
cs.LG2024
Equivariant Graph Neural Operator for Modeling 3D Dynamics
Minkai Xu, Jiaqi Han, Aaron Lou +6
Modeling the complex three-dimensional (3D) dynamics of relational systems is an important problem in the natural sciences, with applications ranging from molecular simulations to…