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A Perspective on Explanations of Molecular Prediction Models.
Wellawatte GP, Gandhi HA, Seshadri A, White AD. Wellawatte GP, et al. Among authors: white ad. J Chem Theory Comput. 2023 Apr 25;19(8):2149-2160. doi: 10.1021/acs.jctc.2c01235. Epub 2023 Mar 27. J Chem Theory Comput. 2023. PMID: 36972469 Free PMC article. Review.
Graph neural network based coarse-grained mapping prediction.
Li Z, Wellawatte GP, Chakraborty M, Gandhi HA, Xu C, White AD. Li Z, et al. Among authors: white ad. Chem Sci. 2020 Aug 11;11(35):9524-9531. doi: 10.1039/d0sc02458a. Chem Sci. 2020. PMID: 34123175 Free PMC article.
Symmetric Molecular Dynamics.
Cox S, White AD. Cox S, et al. Among authors: white ad. J Chem Theory Comput. 2022 Jul 12;18(7):4077-4081. doi: 10.1021/acs.jctc.2c00401. Epub 2022 Jun 14. J Chem Theory Comput. 2022. PMID: 35699649 Free PMC article.
202 results