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GitHub topics: machine-deep-learning

shahram-boshra/qm7_database_process

QM7 Dataset Processing and Curation

Language: Python - Size: 42 KB - Last synced at: 8 days ago - Pushed at: about 1 month ago - Stars: 0 - Forks: 0

shahram-boshra/mlip_nequip_md17

MLIP NequIP on the MD17 Dataset

Language: Python - Size: 24.4 KB - Last synced at: 2 months ago - Pushed at: 2 months ago - Stars: 0 - Forks: 0

shahram-boshra/qm9_tpsa

TPSA-augmented QM9 GNN

Language: Python - Size: 20.5 KB - Last synced at: 3 months ago - Pushed at: 3 months ago - Stars: 0 - Forks: 0

Related Keywords
machine-deep-learning 3 python 3 pytorch 3 pytorch-geometric 3 chemical-informatics 2 gnn 2 graph-neural-networks 2 rdkit-chem 2 tpsa 1 rdkit 1 qm9-dataset 1 molecular-graphs 1 molecular-graph-neural-networks 1 graph-convolutional-networks 1 neural-equivariant-interatomic-potentials 1 nequip 1 molecular-property-prediction 1 mlips 1 md17 1 machine-learning-interatomic-potential 1 qm7-database 1