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SELFIES and the future of molecular string representations.
Krenn M, Ai Q, Barthel S, Carson N, Frei A, Frey NC, Friederich P, Gaudin T, Gayle AA, Jablonka KM, Lameiro RF, Lemm D, Lo A, Moosavi SM, Nápoles-Duarte JM, Nigam A, Pollice R, Rajan K, Schatzschneider U, Schwaller P, Skreta M, Smit B, Strieth-Kalthoff F, Sun C, Tom G, Falk von Rudorff G, Wang A, White AD, Young A, Yu R, Aspuru-Guzik A. Krenn M, et al. Among authors: napoles duarte jm. Patterns (N Y). 2022 Oct 14;3(10):100588. doi: 10.1016/j.patter.2022.100588. eCollection 2022 Oct 14. Patterns (N Y). 2022. PMID: 36277819 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. Among authors: napoles duarte jm. 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.