Benjamín Sánchez-Lengeling

17 papers A* 1Journal 16

Year	Rank	Type	Title / Venue / Authors
2026	J	`jnl`	Gradient-based optimization of complex nanoparticle heterostructures enabled by deep learning on heterogeneous graphs. Nat. Comput. Sci. Eric Sivonxay, Lucas Attia, Evan Walter Clark Spotte-Smith, Benjamín Sánchez-Lengeling, Xiaojing Xia, Daniel Barter, Emory M. Chan, Samuel M. Blau
2025	J	`jnl`	AI for Sustainable Future Foods. CoRR Bianca Datta, Markus J. Buehler, Yvonne Chow, Kristina Gligoric, Dan Jurafsky, David L. Kaplan, Rodrigo Ledesma-Amaro, Giorgia Del Missier, Lisa Neidhardt, Karim Pichara, Benjamín Sánchez-Lengeling, Miek Schlangen, Skyler R. St. Pierre, Ilias Tagkopoulos, Anna T. Thomas, Nicholas James Watson, Ellen Kuhl
2025	J	`jnl`	CheMixHub: Datasets and Benchmarks for Chemical Mixture Property Prediction. CoRR Ella M. Rajaonson, Mahyar Rajabi Kochi, Luis Martin Mejia Mendoza, Seyed Mohamad Moosavi, Benjamín Sánchez-Lengeling
2025	J	`jnl`	Does this smell the same? Learning representations of olfactory mixtures using inductive biases. Mach. Learn. Sci. Technol. Gary Tom, Cher Tian Ser, Ella M. Rajaonson, Stanley Lo, Hyun Suk Park, Brian K. Lee, Benjamín Sánchez-Lengeling
2025	J	`jnl`	From Molecules to Mixtures: Learning Representations of Olfactory Mixture Similarity using Inductive Biases. CoRR Gary Tom, Cher Tian Ser, Ella M. Rajaonson, Stanley Lo, Hyun Suk Park, Brian K. Lee, Benjamín Sánchez-Lengeling
2025	J	`jnl`	Graph Data Modeling: Molecules, Proteins, & Chemical Processes. CoRR José Manuel Barraza-Chavez, Rana Ahmed Barghout, Ricardo Almada-Monter, Adrian Jinich, Radhakrishnan Mahadevan, Benjamín Sánchez-Lengeling
2024	J	`jnl`	Advancing Molecular Machine (Learned) Representations with Stereoelectronics-Infused Molecular Graphs. CoRR Daniil A. Boiko, Thiago Reschützegger, Benjamín Sánchez-Lengeling, Samuel M. Blau, Gabe Gomes
2024	J	`jnl`	Ranking over Regression for Bayesian Optimization and Molecule Selection. CoRR Gary Tom, Stanley Lo, Samantha Corapi, Alán Aspuru-Guzik, Benjamín Sánchez-Lengeling
2022	J	`jnl`	Calibration and generalizability of probabilistic models on low-data chemical datasets with DIONYSUS. CoRR Gary Tom, Riley J. Hickman, Aniket Zinzuwadia, Afshan Mohajeri, Benjamín Sánchez-Lengeling, Alán Aspuru-Guzik
2021	J	`jnl`	Inverse design of nanoporous crystalline reticular materials with deep generative models. Nat. Mach. Intell. 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
2020	J	`jnl`	A machine learning workflow for molecular analysis: application to melting points. Mach. Learn. Sci. Technol. Ganesh Sivaraman, Nicholas E. Jackson, Benjamín Sánchez-Lengeling, Álvaro Vázquez-Mayagoitia, Alán Aspuru-Guzik, Venkatram Vishwanath, Juan J. de Pablo
2020	A*	`conf`	Evaluating Attribution for Graph Neural Networks. NeurIPS Benjamín Sánchez-Lengeling, Jennifer N. Wei, Brian K. Lee, Emily Reif, Peter Wang, Wesley Wei Qian, Kevin McCloskey, Lucy J. Colwell, Alexander B. Wiltschko
2019	J	`jnl`	Machine Learning for Scent: Learning Generalizable Perceptual Representations of Small Molecules. CoRR Benjamín Sánchez-Lengeling, Jennifer N. Wei, Brian K. Lee, Richard C. Gerkin, Alán Aspuru-Guzik, Alexander B. Wiltschko
2018	J	`jnl`	Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models. CoRR 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
2018	J	`jnl`	Quantum chemistry reveals thermodynamic principles of redox biochemistry. PLoS Comput. Biol. Adrian Jinich, Avi I. Flamholz, Haniu Ren, Sungjin Kim, Benjamín Sánchez-Lengeling, Charles A. R. Cotton, Elad Noor, Alán Aspuru-Guzik, Arren Bar-Even
2018	J	`jnl`	Reinforced Adversarial Neural Computer for de Novo Molecular Design. J. Chem. Inf. Model. Evgeny Putin, Arip Asadulaev, Yan Ivanenkov, Vladimir Aladinskiy, Benjamín Sánchez-Lengeling, Alán Aspuru-Guzik, Alex Zhavoronkov
2017	J	`jnl`	Objective-Reinforced Generative Adversarial Networks (ORGAN) for Sequence Generation Models. CoRR Gabriel Lima Guimaraes, Benjamín Sánchez-Lengeling, Pedro Luis Cunha Farias, Alán Aspuru-Guzik