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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.
Learning peptide properties with positive examples only.
Ansari M, White AD. Ansari M, et al. Among authors: white ad. Digit Discov. 2024 Apr 19;3(5):977-986. doi: 10.1039/d3dd00218g. eCollection 2024 May 15. Digit Discov. 2024. PMID: 38756224 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.
The future of chemistry is language.
White AD. White AD. Nat Rev Chem. 2023 Jul;7(7):457-458. doi: 10.1038/s41570-023-00502-0. Nat Rev Chem. 2023. PMID: 37208543 No abstract available.
204 results