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Items: 6

1.

Quantum chemistry reveals thermodynamic principles of redox biochemistry.

Jinich A, Flamholz A, Ren H, Kim SJ, Sanchez-Lengeling B, Cotton CAR, Noor E, Aspuru-Guzik A, Bar-Even A.

PLoS Comput Biol. 2018 Oct 24;14(10):e1006471. doi: 10.1371/journal.pcbi.1006471. eCollection 2018 Oct.

2.

Inverse molecular design using machine learning: Generative models for matter engineering.

Sanchez-Lengeling B, Aspuru-Guzik A.

Science. 2018 Jul 27;361(6400):360-365. doi: 10.1126/science.aat2663. Epub 2018 Jul 26. Review.

PMID:
30049875
3.

Reinforced Adversarial Neural Computer for de Novo Molecular Design.

Putin E, Asadulaev A, Ivanenkov Y, Aladinskiy V, Sanchez-Lengeling B, Aspuru-Guzik A, Zhavoronkov A.

J Chem Inf Model. 2018 Jun 25;58(6):1194-1204. doi: 10.1021/acs.jcim.7b00690. Epub 2018 Jun 12.

4.

Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules.

Gómez-Bombarelli R, Wei JN, Duvenaud D, Hernández-Lobato JM, Sánchez-Lengeling B, Sheberla D, Aguilera-Iparraguirre J, Hirzel TD, Adams RP, Aspuru-Guzik A.

ACS Cent Sci. 2018 Feb 28;4(2):268-276. doi: 10.1021/acscentsci.7b00572. Epub 2018 Jan 12.

5.

Learning More, with Less.

Sánchez-Lengeling B, Aspuru-Guzik A.

ACS Cent Sci. 2017 Apr 26;3(4):275-277. doi: 10.1021/acscentsci.7b00153. Epub 2017 Apr 18. No abstract available.

6.

Quantum chemical approach to estimating the thermodynamics of metabolic reactions.

Jinich A, Rappoport D, Dunn I, Sanchez-Lengeling B, Olivares-Amaya R, Noor E, Even AB, Aspuru-Guzik A.

Sci Rep. 2014 Nov 12;4:7022. doi: 10.1038/srep07022.

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