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Updated: Feb 14, 2026

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可解释的分子性质预测:通过语言模型将化学概念与预测对齐

Zhenzhong Wang, Zehui Lin, Wanyu Lin

    IEEE transactions on pattern analysis and machine intelligence
    |February 12, 2026
    PubMed
    概括

    解释性分子性质预测的新框架Lamole使用集团SELFIES和注意力机制来提供化学上有意义的解释,提高精度高达14.3%. 这通过指导分子优化来推进药物发现和材料科学.

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