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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: aspuru guzik a. Faraday Discuss. 2025 Jan 14;256(0):373-412. doi: 10.1039/d4fd90062f. Faraday Discuss. 2025. PMID: 39670482 No abstract available.
Discovering chemical structure: general discussion.
Aspuru-Guzik A, Bechtel T, Bernales V, Biggin PC, Bigi F, Borges I Jr, Briling KR, Cheung J, Collins CM, Darmawan KK, David N, Day GM, Deringer VL, Draxl C, Dyer M, Eardley-Brunt A, Evans R, Fairlamb I, Franklin BA, George J, Goulding M, Grundy J, Hafizi R, Hakkennes M, Hickey N, James G, Juraskova V, Kalikadien AV, Kapil V, Kulik HJ, Kumar V, Kuttner C, Lederbauer M, Lou Y, Mante E, Marsh L, Martin J, Middleton C, Nematiaram T, Pare CWP, Pasca B, Pickard CJ, Ruscic B, Ryder MR, Savoie BM, Sun W, Szczypiński FT, Taniguchi T, Torrisi S, Vishnoi S, Walsh A, Wang S. Aspuru-Guzik A, et al. Faraday Discuss. 2025 Jan 14;256(0):177-220. doi: 10.1039/d4fd90061h. Faraday Discuss. 2025. PMID: 39665275 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: aspuru guzik a. Faraday Discuss. 2025 Jan 14;256(0):639-663. doi: 10.1039/d4fd90064b. Faraday Discuss. 2025. PMID: 39692150 No abstract available.
Quantum-computing-enhanced algorithm unveils potential KRAS inhibitors.
Ghazi Vakili M, Gorgulla C, Snider J, Nigam A, Bezrukov D, Varoli D, Aliper A, Polykovsky D, Padmanabha Das KM, Cox Iii H, Lyakisheva A, Hosseini Mansob A, Yao Z, Bitar L, Tahoulas D, Čerina D, Radchenko E, Ding X, Liu J, Meng F, Ren F, Cao Y, Stagljar I, Aspuru-Guzik A, Zhavoronkov A. Ghazi Vakili M, et al. Among authors: aspuru guzik a. Nat Biotechnol. 2025 Jan 22. doi: 10.1038/s41587-024-02526-3. Online ahead of print. Nat Biotechnol. 2025. PMID: 39843581
Performance Prediction of High-Entropy Perovskites La0.8Sr0.2MnxCoyFezO3 with Automated High-Throughput Characterization of Combinatorial Libraries and Machine Learning.
Bozal-Ginesta C, Sirvent J, Cordaro G, Fearn S, Pablo-García S, Chiabrera F, Choi C, Laa L, Núñez M, Cavallaro A, Buzi F, Aguadero A, Dezanneau G, Kilner J, Morata A, Baiutti F, Aspuru-Guzik A, Tarancón A. Bozal-Ginesta C, et al. Among authors: aspuru guzik a. Adv Mater. 2024 Dec;36(50):e2407372. doi: 10.1002/adma.202407372. Epub 2024 Nov 5. Adv Mater. 2024. PMID: 39498698 Free PMC article.
Closed-loop transfer enables artificial intelligence to yield chemical knowledge.
Angello NH, Friday DM, Hwang C, Yi S, Cheng AH, Torres-Flores TC, Jira ER, Wang W, Aspuru-Guzik A, Burke MD, Schroeder CM, Diao Y, Jackson NE. Angello NH, et al. Among authors: aspuru guzik a. Nature. 2024 Sep;633(8029):351-358. doi: 10.1038/s41586-024-07892-1. Epub 2024 Aug 28. Nature. 2024. PMID: 39198655
265 results