masashitsubaki/mbtr-dnn

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Apache License 2.0
Created over 3 years ago
Updated over 3 years ago

masashitsubaki/mbtr-dnn

masashitsubaki

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Deep neural network on many-body tensor representation in PyTorch

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.

molecularGNN_3Dstructure

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

QuantumDeepField_crystal

Quantum deep field for crystal