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Learning Over Molecular Conformer Ensembles: Datasets and Benchmarks
Molecular Representation Learning (MRL) has proven impactful in numerous biochemical applications such as drug discovery and enzyme design.
Artificial Intelligence for Science in Quantum, Atomistic, and Continuum Systems
Advances in artificial intelligence (AI) are fueling a new paradigm of discoveries in natural sciences.
Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design
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 compared to known ligands.
Learning 3D Representations of Molecular Chirality with Invariance to Bond Rotations
Molecular chirality, a form of stereochemistry most often describing relative spatial arrangements of bonded neighbors around tetrahedral carbon centers, influences the set of 3D conformers accessible to the molecule without changing its 2D graph connectivity.
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