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.
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.