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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: evans ml. 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.
Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange.
Evans ML, Bergsma J, Merkys A, Andersen CW, Andersson OB, Beltrán D, Blokhin E, Boland TM, Castañeda Balderas R, Choudhary K, Díaz Díaz A, Domínguez García R, Eckert H, Eimre K, Fuentes Montero ME, Krajewski AM, Mortensen JJ, Nápoles Duarte JM, Pietryga J, Qi J, Trejo Carrillo FJ, Vaitkus A, Yu J, Zettel A, de Castro PB, Carlsson J, Cerqueira TFT, Divilov S, Hajiyani H, Hanke F, Jose K, Oses C, Riebesell J, Schmidt J, Winston D, Xie C, Yang X, Bonella S, Botti S, Curtarolo S, Draxl C, Fuentes Cobas LE, Hospital A, Liu ZK, Marques MAL, Marzari N, Morris AJ, Ong SP, Orozco M, Persson KA, Thygesen KS, Wolverton C, Scheidgen M, Toher C, Conduit GJ, Pizzi G, Gražulis S, Rignanese GM, Armiento R. Evans ML, et al. Digit Discov. 2024 Apr 18;3(8):1509-1533. doi: 10.1039/d4dd00039k. eCollection 2024 Aug 7. Digit Discov. 2024. PMID: 39118978 Free PMC article.
OPTIMADE, an API for exchanging materials data.
Andersen CW, Armiento R, Blokhin E, Conduit GJ, Dwaraknath S, Evans ML, Fekete Á, Gopakumar A, Gražulis S, Merkys A, Mohamed F, Oses C, Pizzi G, Rignanese GM, Scheidgen M, Talirz L, Toher C, Winston D, Aversa R, Choudhary K, Colinet P, Curtarolo S, Di Stefano D, Draxl C, Er S, Esters M, Fornari M, Giantomassi M, Govoni M, Hautier G, Hegde V, Horton MK, Huck P, Huhs G, Hummelshøj J, Kariryaa A, Kozinsky B, Kumbhar S, Liu M, Marzari N, Morris AJ, Mostofi AA, Persson KA, Petretto G, Purcell T, Ricci F, Rose F, Scheffler M, Speckhard D, Uhrin M, Vaitkus A, Villars P, Waroquiers D, Wolverton C, Wu M, Yang X. Andersen CW, et al. Among authors: evans ml. Sci Data. 2021 Aug 12;8(1):217. doi: 10.1038/s41597-021-00974-z. Sci Data. 2021. PMID: 34385453 Free PMC article.
Discovering synthesis targets: general discussion.
Anker AS, Aspuru-Guzik A, Bechtel T, Bigi F, Briling KR, Das B, David N, Day GM, Deringer VL, Dyer M, Eardley-Brunt A, Evans ML, Evans R, Franklin BA, Ganose AM, George J, Goulding M, Hickey N, James G, Kalikadien AV, Kapil V, Kulik HJ, Kumar V, Kuttner C, Lam E, Lederbauer M, Lou Y, Martin J, Marulanda Bran A, Mathea M, Pickard CJ, Ruscic B, Ryder MR, Sabanza Gil V, Schwaller P, Segler MHS, Sun W, Tanovic S, Treyde W, Walsh A, Wu R. Anker AS, et al. Among authors: evans ml. Faraday Discuss. 2024 Dec 18. doi: 10.1039/d4fd90064b. Online ahead of print. Faraday Discuss. 2024. PMID: 39692150 No abstract available.
428 results