wujialu's repositories
MF-SuP-pKa
Pytorch implementation of “MF-SuP-pKa: multi-fidelity modeling with subgraph pooling mechanism for pKa prediction”
Language:Python000
graph-based-deep-learning-literature
links to conference publications in graph-based deep learning
Language:Jupyter NotebookMIT000
ogb
Benchmark datasets, data loaders, and evaluators for graph machine learning
Language:PythonMIT000
rdkit_summary
rdkit总结与实践
Language:Jupyter Notebook000