Training and evaluation data, and trained model checkpoint for the Ensemble-Conditioned Molecular Design research paper

Résumé fourni par la source

Ensemble-Conditioned Molecular Design This record contains the pretrained model and processed datasets for ensemble-conditioned molecular design research paper. Datasets geomdrugs-enscond.tar.gz — Processed GEOM-Drugs conformer ensembles, including conformer weights and training, validation, and test split assignments. spindr-enscond.tar.gz — Processed SPINDR protein–ligand complexes and interaction annotations for pocket-conditioned training and evaluation. multi-cond-test.tar.gz — Multi-condition evaluation data, including paired molecular shape targets and associated benchmark metadata. Model Checkpoint enscond.ckpt — Pretrained ensemble-conditioned molecular generation model, including the protein-pocket encoder.

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