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20222026
most citedTorchMD-NET: Equivariant Transformers for Neural Network based Molecular Potentials

61 citations · 61 across the 3 of their papers we have counts for

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cs.LG2026

Structure-guided molecular design with contrastive 3D protein-ligand learning

Carles Navarro, Philipp Tholke, Gianni de Fabritiis

Structure-based drug discovery faces the dual challenge of accurately capturing 3D protein-ligand interactions while navigating ultra-large chemical spaces to identify syntheticall…