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README.md
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### Task Overview
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| Dataset | Task Type | # Molecules | Description |
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| **ClinTox** | Binary Classification | 50 | Clinical toxicity data |
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| **DILI** | Binary Classification | 50 | Drug-induced liver injury |
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| **hERG** | Binary Classification | 50 | hERG channel inhibition |
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If you use this dataset in your research, please cite:
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```bibtex
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}
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```
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### Task Overview
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| Dataset | Task Type | # Molecules | Description |
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|---------|-----------|-------------|-------------|
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| **AMES** | Binary Classification | 50 | Mutagenicity testing |
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| **Carcinogens** | Binary Classification | 50 | Carcinogenicity prediction |
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| **ClinTox** | Binary Classification | 50 | Clinical toxicity data |
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| **DILI** | Binary Classification | 50 | Drug-induced liver injury |
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| **hERG** | Binary Classification | 50 | hERG channel inhibition |
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If you use this dataset in your research, please cite:
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```bibtex
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@misc{lin2025breakingbadmoleculesmllms,
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title={Breaking Bad Molecules: Are MLLMs Ready for Structure-Level Molecular Detoxification?},
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author={Fei Lin and Ziyang Gong and Cong Wang and Yonglin Tian and Tengchao Zhang and Xue Yang and Gen Luo and Fei-Yue Wang},
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year={2025},
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eprint={2506.10912},
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archivePrefix={arXiv},
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primaryClass={cs.AI},
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url={https://arxiv.org/abs/2506.10912},
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}
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```
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