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molecular-graph-neural-networks

Here are 5 public repositories matching this topic...

shahram-boshra / ne_class

Molecular Graphs Node/Edge-level Classification GNN

python machine-learning deep-learning cheminformatics pytorch rdkit edge-classification graph-convolutional-networks node-classification graph-neural-networks pytorch-geometric gnn molecular-graphs rdkit-chem molecular-property-prediction chemical-informatics molecular-graph-neural-networks node-edge-classification

Updated Apr 3, 2025
Python

shahram-boshra / ne_reg

Molecular Graphs Node/Edge-level Regression GNN

python machine-learning deep-learning cheminformatics pytorch rdkit graph-convolutional-networks graph-neural-networks pytorch-geometric gnn molecular-graphs molecular-property-prediction chemical-informatics node-regression molecular-graph-neural-networks edge-regression node-edge-regression rdkit-rdkit-chem

Updated Apr 3, 2025
Python

shahram-boshra / qm9_desc

Molecular Descriptors QM9 GNN

python cheminformatics pytorch graph-convolutional-networks graph-neural-networks pytorch-geometric gnn rdkit-chem molecular-property-prediction chemical-informatics molecular-graph-neural-networks machine-deep-learning molecular-graph-descriptors

Updated Apr 14, 2025
Python

bonimba87 / CompChemML

Portfolio of mini-projects for upskilling in ML applied to Cheminformatics and Computational Chemistry

classification regression-models qsar free-energy-perturbation gnns molecular-graph-neural-networks

Updated Aug 26, 2025
Jupyter Notebook

shahram-boshra / qm9_tpsa

TPSA-augmented QM9 GNN

python pytorch rdkit graph-convolutional-networks pytorch-geometric gnn molecular-graphs rdkit-chem chemical-informatics tpsa qm9-dataset molecular-graph-neural-networks machine-deep-learning

Updated Jul 24, 2025
Python

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