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README.md
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### 🧪 ToxiMol
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A comprehensive benchmark for molecular toxicity repair, evaluating the capabilities of Multimodal Large Language Models in structure-level molecular detoxification. This pioneering work addresses one of the most critical challenges in drug discovery.
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**[📊 Dataset](https://huggingface.co/datasets/DeepYoke/ToxiMol-benchmark)** | **[📄 Paper](https://arxiv.org)** | **[🔬 Code](https://github.com)**
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*Breaking Bad Molecules: Are MLLMs Ready for Structure-Level Molecular Detoxification?*
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### 🧪 ToxiMol
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A comprehensive benchmark for molecular toxicity repair, evaluating the capabilities of Multimodal Large Language Models in structure-level molecular detoxification. This pioneering work addresses one of the most critical challenges in drug discovery.
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**[📊 Dataset](https://huggingface.co/datasets/DeepYoke/ToxiMol-benchmark)** | **[📄 Paper](https://arxiv.org/abs/2506.10912)** | **[🔬 Code](https://github.com/DeepYoke/ToxiMol)**
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*Breaking Bad Molecules: Are MLLMs Ready for Structure-Level Molecular Detoxification?*
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