shahram-boshra / qm7_database_process Star 0 Code Issues Pull requests QM7 Dataset Processing and Curation python pytorch graph-neural-networks pytorch-geometric gnn rdkit-chem chemical-informatics machine-deep-learning qm7-database Updated Jul 24, 2025 Python
shahram-boshra / qm9_desc Star 0 Code Issues Pull requests 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
shahram-boshra / mlip_nequip_md17 Star 0 Code Issues Pull requests MLIP NequIP on the MD17 Dataset python pytorch graph-neural-networks pytorch-geometric molecular-property-prediction machine-learning-interatomic-potential nequip mlips machine-deep-learning md17 neural-equivariant-interatomic-potentials Updated Apr 23, 2025 Python
shahram-boshra / qm9_tpsa Star 0 Code Issues Pull requests 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