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Popular repositories

  1. molecularGNN_smiles molecularGNN_smiles Public

    The code of a graph neural network (GNN) for molecules, which is based on learning representations of r-radius subgraphs (i.e., fingerprints) in molecules.

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  2. QuantumDeepField_molecule QuantumDeepField_molecule Public

    Quantum deep field for molecule

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  3. CPI_prediction CPI_prediction Public

    This is a code for compound-protein interaction (CPI) prediction based on a graph neural network (GNN) for compounds and a convolutional neural network (CNN) for proteins.

    Python 154 36

  4. molecularGNN_3Dstructure molecularGNN_3Dstructure Public

    Graph neural network (GNN) for molecular property prediction (3D structure)

    Python 82 22

  5. QuantumDeepField_crystal QuantumDeepField_crystal Public

    Quantum deep field for crystal

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  6. mbtr-dnn mbtr-dnn Public

    Deep neural network on many-body tensor representation in PyTorch

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