bio-applied-molecular-gnn

SKILLWorkflowcommunity
v0.0.0Pavel-KravchenkoUnknownUpdated 1mo agoSource →

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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1mo agoLast update
Skill
AuthorPavel-Kravchenko
Version0.0.0
LicenseUnknown
CategoryWorkflow
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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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