DU8ML, a fast and accurate machine learning-augmented density functional theory (DFT) method for computing nuclear magnetic resonance (NMR) spectra, proved effective for high-throughput revision of misassigned natural products. In this paper, we disclose another important aspect of its application: correction of unusual reaction mechanisms originally proposed because of incorrect product structures.

中文翻译：

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用机器学习增强计算核磁共振重新审视特殊的反应产物和机制

DU8ML 是一种用于计算核磁共振 (NMR) 光谱的快速准确的机器学习增强密度泛函理论 (DFT) 方法，经证明对错误分配的天然产物的高通量修正有效。在本文中，我们公开了其应用的另一个重要方面：纠正最初由于不正确的产品结构而提出的异常反应机制。