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1. josefslink josefslink Public

2. ligand-binding-residue-prediction ligand-binding-residue-prediction Public

   Small-molecule binding-residue prediction from PDB structures: ProtT5 embeddings + fine-tuned bindEmbed21 CNN

   Python

3. multi-target-qsar-classification multi-target-qsar-classification Public

   Per-target vs. multi-output LightGBM for 11-task bioactivity classification from SMILES (mean ROC AUC 0.668)

   Python

4. smiles-lstm-molecule-generation smiles-lstm-molecule-generation Public

   Character-level LSTM for de novo SMILES generation, evaluated by FCD, validity, uniqueness and novelty

   Python