61 citations · 61 across the 3 of their papers we have counts for
3 papers
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…
Speak to a Protein: An Interactive Multimodal Co-Scientist
Carles Navarro, Mariona Torrens, Philipp Thölke +2
Building a working mental model of a protein typically requires weeks of reading, cross-referencing crystal and predicted structures, and inspecting ligand complexes, an effort tha…
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…