数据集:
mstz/toxicity
The Toxicity dataset from the UCI ML repository . The dataset includes 171 molecules designed for functional domains of a core clock protein, CRY1, responsible for generating circadian rhythm.
| Configuration | Task | Description |
|---|---|---|
| toxicity | Binary classification | Is the molecule toxic? |
from datasets import load_dataset
dataset = load_dataset("mstz/toxicity")["train"]