2 papers
cs.LG2025
DeepChem Equivariant: SE(3)-Equivariant Support in an Open-Source Molecular Machine Learning Library
Jose Siguenza, Bharath Ramsundar
Neural networks that incorporate geometric relationships respecting SE(3) group transformations (e.g. rotations and translations) are increasingly important in molecular applicatio…
cs.LG2024
Open-Source Molecular Processing Pipeline for Generating Molecules
V Shreyas, Jose Siguenza, Karan Bania +1
Generative models for molecules have shown considerable promise for use in computational chemistry, but remain difficult to use for non-experts. For this reason, we introduce open-…