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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.
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.
14 examples of how LLMs can transform materials science and chemistry: a reflection on a large language model hackathon.
Jablonka KM, Ai Q, Al-Feghali A, Badhwar S, Bocarsly JD, Bran AM, Bringuier S, Brinson LC, Choudhary K, Circi D, Cox S, de Jong WA, Evans ML, Gastellu N, Genzling J, Gil MV, Gupta AK, Hong Z, Imran A, Kruschwitz S, Labarre A, Lála J, Liu T, Ma S, Majumdar S, Merz GW, Moitessier N, Moubarak E, Mouriño B, Pelkie B, Pieler M, Ramos MC, Ranković B, Rodriques SG, Sanders JN, Schwaller P, Schwarting M, Shi J, Smit B, Smith BE, Van Herck J, Völker C, Ward L, Warren S, Weiser B, Zhang S, Zhang X, Zia GA, Scourtas A, Schmidt KJ, Foster I, White AD, Blaiszik B. Jablonka KM, et al. Among authors: white ad. Digit Discov. 2023 Aug 8;2(5):1233-1250. doi: 10.1039/d3dd00113j. eCollection 2023 Oct 9. Digit Discov. 2023. PMID: 38013906 Free PMC article. Review.
Predicting chemical shifts with graph neural networks.
Yang Z, Chakraborty M, White AD. Yang Z, et al. Among authors: white ad. Chem Sci. 2021 Jul 9;12(32):10802-10809. doi: 10.1039/d1sc01895g. eCollection 2021 Aug 18. Chem Sci. 2021. PMID: 34476061 Free PMC article.
204 results