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Stefan Hödl1, Tal Kachman2, Yoram Bachrach3

  • 1Physical Organic Chemistry, Radboud University Heyendaalseweg 135 6525AJ Nijmegen The Netherlands william.robinson@ru.nl.

Digital discovery
|September 13, 2024
PubMed
概括

这项研究探讨了化学语言模型中的可解释性,用于预测分子性质. 结果显示,虽然SHAP提供了洞察力,但变压器特定的方法更好地反映了模型的内部分子表示.

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