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51 results

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Page 1
Discovering structure-property correlations: general discussion.
Anker AS, Aspuru-Guzik A, Ben Mahmoud C, Bennett S, Briling KR, Changiarath A, Chong S, Collins CM, Cooper AI, Crusius D, Darmawan KK, Das B, David N, Day GM, Deringer VL, Duarte F, Eardley-Brunt A, Evans ML, Evans R, Fairlamb I, Franklin BA, Frey J, Ganose AM, Goulding M, Hafizi R, Hakkennes M, Hickey N, James G, Jelfs KE, Kalikadien AV, Kapil V, Koczor-Benda Z, Krammer F, Kulik HJ, Kumar V, Kuttner C, Lam E, Lou Y, Mante E, Martin J, Mroz AM, Nematiaram T, Pare CWP, Patra S, Proudfoot J, Ruscic B, Ryder MR, Sakaushi K, Saßmannshausen J, Savoie BM, Schneider N, Schwaller P, Skjelstad BB, Sun W, Szczypiński FT, Torrisi S, Ueltzen K, Vishnoi S, Walsh A, Wang X, Wilson C, Wu R, Zeitler J. Anker AS, et al. Among authors: schwaller p. Faraday Discuss. 2025 Jan 14;256(0):373-412. doi: 10.1039/d4fd90062f. Faraday Discuss. 2025. PMID: 39670482 No abstract available.
Discovering trends in big data: general discussion.
Albornoz RV, Antypov D, Blanke G, Borges I Jr, Marulanda Bran A, Cheung J, Collins CM, David N, Day GM, Deringer VL, Draxl C, Eardley-Brunt A, Evans ML, Fairlamb I, Fieseler K, Franklin BA, George J, Grundy J, Johal J, Kalikadien AV, Kapil V, Kotopanov L, Kumar V, Kuttner C, Lederbauer M, Ojeda-Porras AC, Pang J, Parkes M, Pemberton M, Ruscic B, Ryder MR, Sakaushi K, Saleh G, Savoie BM, Schwaller P, Skjelstad BB, Sun W, Taniguchi T, Taylor CR, Torrisi S, Vishnoi S, Walsh A, Wu R. Albornoz RV, et al. Among authors: schwaller p. Faraday Discuss. 2025 Jan 14;256(0):520-550. doi: 10.1039/d4fd90063d. Faraday Discuss. 2025. PMID: 39692143 No abstract available.
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: schwaller p. Faraday Discuss. 2025 Jan 14;256(0):639-663. doi: 10.1039/d4fd90064b. Faraday Discuss. 2025. PMID: 39692150 No abstract available.
Targeting protein-ligand neosurfaces with a generalizable deep learning tool.
Marchand A, Buckley S, Schneuing A, Pacesa M, Elia M, Gainza P, Elizarova E, Neeser RM, Lee PW, Reymond L, Miao Y, Scheller L, Georgeon S, Schmidt J, Schwaller P, Maerkl SJ, Bronstein M, Correia BE. Marchand A, et al. Among authors: schwaller p. Nature. 2025 Jan 15. doi: 10.1038/s41586-024-08435-4. Online ahead of print. Nature. 2025. PMID: 39814890
Could ChatGPT get an engineering degree? Evaluating higher education vulnerability to AI assistants.
Borges B, Foroutan N, Bayazit D, Sotnikova A, Montariol S, Nazaretzky T, Banaei M, Sakhaeirad A, Servant P, Neshaei SP, Frej J, Romanou A, Weiss G, Mamooler S, Chen Z, Fan S, Gao S, Ismayilzada M, Paul D, Schwaller P, Friedli S, Jermann P, Käser T, Bosselut A; EPFL Grader Consortium; EPFL Data Consortium. Borges B, et al. Among authors: schwaller p. Proc Natl Acad Sci U S A. 2024 Dec 3;121(49):e2414955121. doi: 10.1073/pnas.2414955121. Epub 2024 Nov 26. Proc Natl Acad Sci U S A. 2024. PMID: 39589890 Free PMC article.
Augmenting large language models with chemistry tools.
M Bran A, Cox S, Schilter O, Baldassari C, White AD, Schwaller P. M Bran A, et al. Among authors: schwaller p. Nat Mach Intell. 2024;6(5):525-535. doi: 10.1038/s42256-024-00832-8. Epub 2024 May 8. Nat Mach Intell. 2024. PMID: 38799228 Free PMC article.
51 results