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EquivariantMultipoleGNN
EquivariantMultipoleGNN PublicEquivariant GNN for the prediction of atomic multipoles up to quadrupoles.
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overlapping_assays
overlapping_assays PublicCode and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".
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Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations
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Code and datasets from the publication https://doi.org/10.1186/s13321-023-00787-9
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- MD_and_NMR_Relaxometry Public
- overlapping_assays Public
Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".
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