2 papers
q-bio.QM2025
A Graph Completion Method that Jointly Predicts Geometry and Topology Enables Effective Molecule Assembly
Rohan V. Koodli, Alexander S. Powers, Ayush Pandit +2
A common starting point for drug design is to find small chemical groups or "fragments" that form interactions with distinct subregions in a protein binding pocket. The subsequent…
cs.LG2020
ATOM3D: Tasks On Molecules in Three Dimensions
Raphael J. L. Townshend, Martin Vögele, Patricia Suriana +10
Computational methods that operate on three-dimensional molecular structure have the potential to solve important questions in biology and chemistry. In particular, deep neural net…