When Do Quantum Mechanical Descriptors Help Graph Neural Networks to Predict Chemical Properties?

已完结 10 由王瀛宇发布于 2025/7/28 13:10:52

DOI:10.1021/jacs.4c04670
文献类型：期刊论文
补充材料：只需要正文
文献链接：https://doi.org/10.1021/jacs.4c04670

American Chemical Society (ACS)

Abstract：Deep graph neural networks are extensively utilized to predict chemical reactivity and molecular properties. However, because of the complexity of chemical space, such models often have diff

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