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Benjamín Sánchez-Lengeling
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2020 – today
- 2024
- [i6]Daniil A. Boiko, Thiago Reschützegger, Benjamín Sánchez-Lengeling, Samuel M. Blau, Gabe Gomes:
Advancing Molecular Machine (Learned) Representations with Stereoelectronics-Infused Molecular Graphs. CoRR abs/2408.04520 (2024) - [i5]Gary Tom, Stanley Lo, Samantha Corapi, Alán Aspuru-Guzik, Benjamín Sánchez-Lengeling:
Ranking over Regression for Bayesian Optimization and Molecule Selection. CoRR abs/2410.09290 (2024) - 2022
- [i4]Gary Tom, Riley J. Hickman, Aniket Zinzuwadia, Afshan Mohajeri, Benjamín Sánchez-Lengeling, Alán Aspuru-Guzik:
Calibration and generalizability of probabilistic models on low-data chemical datasets with DIONYSUS. CoRR abs/2212.01574 (2022) - 2021
- [j4]Zhenpeng Yao, Benjamín Sánchez-Lengeling, N. Scott Bobbitt, Benjamin J. Bucior, Sai Govind Hari Kumar, Sean P. Collins, Thomas Burns, Tom K. Woo, Omar K. Farha, Randall Q. Snurr, Alán Aspuru-Guzik:
Inverse design of nanoporous crystalline reticular materials with deep generative models. Nat. Mach. Intell. 3(1): 76-86 (2021) - 2020
- [j3]Ganesh Sivaraman, Nicholas E. Jackson, Benjamín Sánchez-Lengeling, Álvaro Vázquez-Mayagoitia, Alán Aspuru-Guzik, Venkatram Vishwanath, Juan J. de Pablo:
A machine learning workflow for molecular analysis: application to melting points. Mach. Learn. Sci. Technol. 1(2): 25015 (2020) - [c1]Benjamín Sánchez-Lengeling, Jennifer N. Wei, Brian K. Lee, Emily Reif, Peter Wang, Wesley Wei Qian, Kevin McCloskey, Lucy J. Colwell, Alexander B. Wiltschko:
Evaluating Attribution for Graph Neural Networks. NeurIPS 2020
2010 – 2019
- 2019
- [i3]Benjamín Sánchez-Lengeling, Jennifer N. Wei, Brian K. Lee, Richard C. Gerkin, Alán Aspuru-Guzik, Alexander B. Wiltschko:
Machine Learning for Scent: Learning Generalizable Perceptual Representations of Small Molecules. CoRR abs/1910.10685 (2019) - 2018
- [j2]Evgeny Putin, Arip Asadulaev, Yan Ivanenkov, Vladimir Aladinskiy, Benjamín Sánchez-Lengeling, Alán Aspuru-Guzik, Alex Zhavoronkov:
Reinforced Adversarial Neural Computer for de Novo Molecular Design. J. Chem. Inf. Model. 58(6): 1194-1204 (2018) - [j1]Adrian Jinich, Avi I. Flamholz, Haniu Ren, Sungjin Kim, Benjamín Sánchez-Lengeling, Charles A. R. Cotton, Elad Noor, Alán Aspuru-Guzik, Arren Bar-Even:
Quantum chemistry reveals thermodynamic principles of redox biochemistry. PLoS Comput. Biol. 14(10) (2018) - [i2]Daniil Polykovskiy, Alexander Zhebrak, Benjamín Sánchez-Lengeling, Sergey Golovanov, Oktai Tatanov, Stanislav Belyaev, Rauf Kurbanov, Aleksey Artamonov, Vladimir Aladinskiy, Mark Veselov, Artur Kadurin, Sergey I. Nikolenko, Alán Aspuru-Guzik, Alex Zhavoronkov:
Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models. CoRR abs/1811.12823 (2018) - 2017
- [i1]Gabriel Lima Guimaraes, Benjamín Sánchez-Lengeling, Pedro Luis Cunha Farias, Alán Aspuru-Guzik:
Objective-Reinforced Generative Adversarial Networks (ORGAN) for Sequence Generation Models. CoRR abs/1705.10843 (2017)
Coauthor Index
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