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Found 2 papers, 1 papers with code
Uncertainty Estimation for Molecules: Desiderata and Methods
Graph Neural Networks (GNNs) are promising surrogates for quantum mechanical calculations as they establish unprecedented low errors on collections of molecular dynamics (MD) trajectories.
DiffDock-PP: Rigid Protein-Protein Docking with Diffusion Models
Understanding how proteins structurally interact is crucial to modern biology, with applications in drug discovery and protein design.
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