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…
cs.LG2022★ 61 cited
TorchMD-NET: Equivariant Transformers for Neural Network based Molecular Potentials
Philipp Thölke, Gianni De Fabritiis
The prediction of quantum mechanical properties is historically plagued by a trade-off between accuracy and speed. Machine learning potentials have previously shown great success i…