xuebai1990's repositories
awesome-small-molecule-ml
A curated list of resources for machine learning for small-molecule drug discovery
CC0-1.0000
InteractionGraphNet
InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Prediction and Large-scale Structure-based Virtual Screening
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benchmarkff
Compare optimized geometries and energies from various force fields with respect to a QM reference.
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MyTinySTL
Achieve a tiny STL in C++11
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Language:Jupyter NotebookMIT000
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Language:PythonMIT000