A quantum-augmented version of the Tox21 NR-AR (nuclear receptor — androgen receptor) toxicity-prediction dataset. Each compound carries the standard SMILES and binary toxicity label, plus a precomputed quantum kernel matrix, quantum-derived labels, 1-RDM Pauli expectations, and provenance metadata sufficient to reproduce every reported number.
Produced by ReLab (Sirius Quantum).
The dataset is shipped in QParquet v1.0 format, a… See the full description on the dataset page:
https://huggingface.co/datasets/SiriusQuantum/tox21-nr-ar-quantum.
