5 citations · 6 across the 2 of their papers we have counts for
2 papers
cs.LG2022★ 1 cited
A 3D-Shape Similarity-based Contrastive Approach to Molecular Representation Learning
Austin Atsango, Nathaniel L. Diamant, Ziqing Lu +3
Molecular shape and geometry dictate key biophysical recognition processes, yet many graph neural networks disregard 3D information for molecular property prediction. Here, we prop…
cs.LG2020★ 5 cited
Attention-Based Learning on Molecular Ensembles
Kangway V. Chuang, Michael J. Keiser
The three-dimensional shape and conformation of small-molecule ligands are critical for biomolecular recognition, yet encoding 3D geometry has not improved ligand-based virtual scr…