18 citations · 42 across the 3 of their papers we have counts for
3 papers
cs.LG2023★ 16 cited
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…
physics.chem-ph2022★ 8 cited
Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design
Keir Adams, Connor W. Coley
Shape-based virtual screening is widely employed in ligand-based drug design to search chemical libraries for molecules with similar 3D shapes yet novel 2D chemical structures comp…
cs.LG2021★ 18 cited
Learning 3D Representations of Molecular Chirality with Invariance to Bond Rotations
Keir Adams, Lagnajit Pattanaik, Connor W. Coley
Molecular chirality, a form of stereochemistry most often describing relative spatial arrangements of bonded neighbors around tetrahedral carbon centers, influences the set of 3D c…