Molecular machine learning with conformer ensembles

by Simon Axelrod, Rafael Gómez-Bombarelli
Published 2023-01-01

GEOM, energy-annotated molecular conformations for property prediction and molecular generation

by Simon Axelrod, Rafael Gómez-Bombarelli
Published 2022-04-01

Simulations with machine learning potentials identify the ion conduction mechanism mediating non-Arrhenius behavior in LGPS

by Gavin Winter, Rafael Gómez-Bombarelli
Published 2023-01-01

Excited state non-adiabatic dynamics of large photoswitchable molecules using a chemically transferable machine learning potential

by Simon Axelrod, Eugene Shakhnovich, Rafael Gómez-Bombarelli
Published 2022-06-01

Sampling lattices in semi-grand canonical ensemble with autoregressive machine learning

by James Damewood, Daniel Schwalbe-Koda, Rafael Gómez-Bombarelli
Published 2022-04-01

Differentiable sampling of molecular geometries with uncertainty-based adversarial attacks

by Daniel Schwalbe-Koda, Aik Rui Tan, Rafael Gómez-Bombarelli
Published 2021-08-01

Editorial: Driving Innovation in Organic Optoelectronic Materials With Physics-Based and Machine-Learning De Novo Methods

by Paul Winget, Mathew D. Halls, Rafael Gómez-Bombarelli, Chihaya Adachi
Published 2022-08-01

Complex Algorithms for Data-Driven Model Learning in Science and Engineering

by Francisco J. Montáns, Francisco Chinesta, Rafael Gómez-Bombarelli, J. Nathan Kutz
Published 2019-01-01

Effect of Framework Composition and NH3 on the Diffusion of Cu+ in Cu-CHA Catalysts Predicted by Machine-Learning Accelerated Molecular Dynamics

by Reisel Millan, Estefanía Bello-Jurado, Manuel Moliner, Mercedes Boronat, Rafael Gomez-Bombarelli
Published 2023-10-01

Deep Learning for Prediction and Optimization of Fast-Flow Peptide Synthesis

by Somesh Mohapatra, Nina Hartrampf, Mackenzie Poskus, Andrei Loas, Rafael Gómez-Bombarelli, Bradley L. Pentelute
Published 2020-11-01

Single-model uncertainty quantification in neural network potentials does not consistently outperform model ensembles

by Aik Rui Tan, Shingo Urata, Samuel Goldman, Johannes C. B. Dietschreit, Rafael Gómez-Bombarelli
Published 2023-12-01

Machine Learning Guides Peptide Nucleic Acid Flow Synthesis and Sequence Design

by Chengxi Li, Genwei Zhang, Somesh Mohapatra, Alex J. Callahan, Andrei Loas, Rafael Gómez‐Bombarelli, Bradley L. Pentelute
Published 2022-12-01

ZeoSyn: A Comprehensive Zeolite Synthesis Dataset Enabling Machine-Learning Rationalization of Hydrothermal Parameters

by Elton Pan, Soonhyoung Kwon, Zach Jensen, Mingrou Xie, Rafael Gómez-Bombarelli, Manuel Moliner, Yuriy Román-Leshkov, Elsa Olivetti
Published 2024-03-01

Approaching enzymatic catalysis with zeolites or how to select one reaction mechanism competing with others

by Pau Ferri, Chengeng Li, Daniel Schwalbe-Koda, Mingrou Xie, Manuel Moliner, Rafael Gómez-Bombarelli, Mercedes Boronat, Avelino Corma
Published 2023-05-01

Discovering Relationships between OSDAs and Zeolites through Data Mining and Generative Neural Networks

by Zach Jensen, Soonhyoung Kwon, Daniel Schwalbe-Koda, Cecilia Paris, Rafael Gómez-Bombarelli, Yuriy Román-Leshkov, Avelino Corma, Manuel Moliner, Elsa A. Olivetti
Published 2021-04-01

Towards atom-level understanding of metal oxide catalysts for the oxygen evolution reaction with machine learning

by Jaclyn R. Lunger, Jessica Karaguesian, Hoje Chun, Jiayu Peng, Yitong Tseo, Chung Hsuan Shan, Byungchan Han, Yang Shao-Horn, Rafael Gómez-Bombarelli
Published 2024-04-01

Atomic order of rare earth ions in a complex oxide: a path to magnetotaxial anisotropy

by Allison C. Kaczmarek, Ethan R. Rosenberg, Yixuan Song, Kevin Ye, Gavin A. Winter, Aubrey N. Penn, Rafael Gomez-Bombarelli, Geoffrey S. D. Beach, Caroline A. Ross
Published 2024-06-01

Deep Learning Enables Discovery of a Short Nuclear Targeting Peptide for Efficient Delivery of Antisense Oligomers

by Eva M. López-Vidal, Carly K. Schissel, Somesh Mohapatra, Kamela Bellovoda, Chia-Ling Wu, Jenna A. Wood, Annika B. Malmberg, Andrei Loas, Rafael Gómez-Bombarelli, Bradley L. Pentelute
Published 2021-10-01

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

by Rafael Gómez-Bombarelli, Jennifer N. Wei, David Duvenaud, José Miguel Hernández-Lobato, Benjamín Sánchez-Lengeling, Dennis Sheberla, Jorge Aguilera-Iparraguirre, Timothy D. Hirzel, Ryan P. Adams, Alán Aspuru-Guzik
Published 2018-01-01

Accelerating amorphous polymer electrolyte screening by learning to reduce errors in molecular dynamics simulated properties

by Tian Xie, Arthur France-Lanord, Yanming Wang, Jeffrey Lopez, Michael A. Stolberg, Megan Hill, Graham Michael Leverick, Rafael Gomez-Bombarelli, Jeremiah A. Johnson, Yang Shao-Horn, Jeffrey C. Grossman
Published 2022-06-01