masashitsubaki/molecularGNN_3Dstructure

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Python
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Apache License 2.0
Created over 5 years ago
Updated almost 4 years ago

masashitsubaki/molecularGNN_3Dstructure

masashitsubaki

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

molecularGNN_smiles

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.

QuantumDeepField_molecule

Quantum deep field for molecule

CPI_prediction

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.

QuantumDeepField_crystal

Quantum deep field for crystal

mbtr-dnn

Deep neural network on many-body tensor representation in PyTorch