Molecular machine learning with conformer ensembles by Simon Axelrod, Rafael Gómez-Bombarelli

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Simulations with machine learning potentials identify the ion conduction mechanism mediating non-Arrhenius behavior in LGPS by Gavin Winter, Rafael Gómez-Bombarelli

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GEOM, energy-annotated molecular conformations for property prediction and molecular generation by Simon Axelrod, Rafael Gómez-Bombarelli

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Excited state non-adiabatic dynamics of large photoswitchable molecules using a chemically transferable machine learning potential by Simon Axelrod, Eugene Shakhnovich, Rafael Gómez-Bombarelli

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Sampling lattices in semi-grand canonical ensemble with autoregressive machine learning by James Damewood, Daniel Schwalbe-Koda, Rafael Gómez-Bombarelli

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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

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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

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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

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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

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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

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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

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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

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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

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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

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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

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Quantitative Mapping of Molecular Substituents to Macroscopic Properties Enables Predictive Design of Oligoethylene Glycol-Based Lithium Electrolytes by Bo Qiao, Somesh Mohapatra, Jeffrey Lopez, Graham M. Leverick, Ryoichi Tatara, Yoshiki Shibuya, Yivan Jiang, Arthur France-Lanord, Jeffrey C. Grossman, Rafael Gómez-Bombarelli, Jeremiah A. Johnson, Yang Shao-Horn

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A Model Ensemble Approach Enables Data-Driven Property Prediction for Chemically Deconstructable Thermosets in the Low-Data Regime by Yasmeen S. AlFaraj, Somesh Mohapatra, Peyton Shieh, Keith E. L. Husted, Douglass G. Ivanoff, Evan M. Lloyd, Julian C. Cooper, Yutong Dai, Avni P. Singhal, Jeffrey S. Moore, Nancy R. Sottos, Rafael Gomez-Bombarelli, Jeremiah A. Johnson

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Synthetic Glycomacromolecules of Defined Valency, Absolute Configuration, and Topology Distinguish between Human Lectins by Manuel Hartweg, Yivan Jiang, Gokhan Yilmaz, Cassie M. Jarvis, Hung V.-T. Nguyen, Gastón A. Primo, Alessandra Monaco, Valentin P. Beyer, Kathleen K. Chen, Somesh Mohapatra, Simon Axelrod, Rafael Gómez-Bombarelli, Laura L. Kiessling, C. Remzi Becer, Jeremiah A. Johnson

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Machine learning transferable physics-based force fields using graph convolutional neural networks by Harris, William H.(William Hunt)

Other Authors: “…Rafael Gomez-Bombarelli.…”
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