Explaining reaction coordinates of alanine dipeptide isomerization obtained from deep neural networks using Explainable Artificial Intelligence (XAI)
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This repository includes the input and output dataset, and python scripts used in the article, "Explaining reaction coordinates of alanine dipeptide isomerization obtained from deep neural networks using Explainable Artificial Intelligence (XAI)," of J. Chem. Phys. 156, 154108 (2022) [DOI: 10.1063/5.0087310] The repository also includes source data of figures in the article.
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Zenodo创建时间：
2022-03-29
