bio-applied-molecular-gnn

SKILLWorkflowcommunauté
v0.0.0Pavel-KravchenkoUnknownMis à jour il y a 1 moisSource →

Train PyTorch Geometric GCN/MPNN on SMILES-derived molecular graphs to predict properties (BBBP, solubility, toxicity); compare vs Morgan-fingerprint RF. Use for GNN property prediction or SMILES-to-graph pipelines.

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Skill
AuteurPavel-Kravchenko
Version0.0.0
LicenceUnknown
CatégorieWorkflow
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Train PyTorch Geometric GCN/MPNN on SMILES-derived molecular graphs to predict properties (BBBP, solubility, toxicity); compare vs Morgan-fingerprint RF. Use for GNN property prediction or SMILES-to-graph pipelines.

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