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Theoretical and Computational Chemistry

Working Paper

Active Learning Accelerates Ab Initio Molecular Dynamics on Pericyclic Reactive Energy Surfaces

Shi Jun Ang, Wujie Wang, Daniel Schwalbe-Koda, Simon Axelrod, Rafael Gomez-Bombarelli

Version 2 posted 23 April 2020

2,074

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Catalysis

Working Paper

Data-driven design of bi-selective OSDAs for intergrowth zeolites

Daniel Schwalbe-Koda, Avelino Corma, Yuriy Román-Leshkov, Manuel Moliner, Rafael Gómez-Bombarelli

Version 1 posted 24 September 2021

1,451

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Theoretical and Computational Chemistry

Working Paper

Neural Scaling of Deep Chemical Models

Nathan Frey, Ryan Soklaski, Simon Axelrod, Siddharth Samsi, Rafael Gomez-Bombarelli, Connor Coley, Vijay Gadepally

Version 1 posted 16 May 2022

7,051

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12

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Materials Chemistry

Working Paper

Simulations enabled by machine learning potentials predict sulfide solid electrolyte with covalent network structure and glassy behavior

Gavin Winter, Nathan Walemba, Rafael Gómez-Bombarelli

Version 1 posted 16 July 2024

347

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Materials Science

Working Paper

Learning descriptors to predict organic structure-directing agent applicability in zeolite synthesis

Alexander Hoffman, Mingrou Xie, Rafael Gómez-Bombarelli

Version 2 posted 06 December 2024

451

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Theoretical and Computational Chemistry

Working Paper

Active learning accelerated exploration of single-atom local environments in multimetallic systems for oxygen electrocatalysis

Hoje Chun, Jaclyn Lunger, Jeung Ku Kang, Rafael Gómez-Bombarelli, Byungchan Han

Version 1 posted 14 March 2024

501

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Materials Science

Working Paper

End-To-End Learning of Classical Interatomic Potentials for Benchmarking Anion Polarization Effects in Lithium Polymer Electrolytes

Pablo A. Leon, Avni Singhal, Jurgis Ruza, Jeremiah Johnson, Yang Shao-Horn, Rafael Gomez-Bombarelli

Version 2 posted 11 September 2024

598

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Theoretical and Computational Chemistry

Working Paper

An exhaustive mapping of zeolite-template chemical space

Mingrou Xie, Daniel Schwalbe-Koda, Yolanda M. Semanate-Esquivel, Estafanía Bello-Jurado, Alexander Hoffman, Omar Santiago-Reyes, Cecilia Paris, Manuel Moliner, Rafael Gómez-Bombarelli

Version 2 posted 28 February 2025

679

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Theoretical and Computational Chemistry

Working Paper

Embedded machine-readable molecular representation for more resource-efficient deep learning applications

Emilio Nuñez-Andrade, Isaac Vidal-Daza, James Ryan, Rafael Gomez-Bombarelli, Francisco J. Martin-Martinez

Version 1 posted 07 August 2024

373

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Theoretical and Computational Chemistry

Working Paper

Charting the chemical space of modular heterocyclic nucleophiles for CO₂ capture

Avni Singhal, Glen Junor, Rafael Gomez-Bombarelli

Version 1 posted 04 November 2024

628

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Refine Search

30 results in Rafael Gómez Bombarelli in Authors: Rafael Gómez Bombarelli

Active Learning Accelerates Ab Initio Molecular Dynamics on Pericyclic Reactive Energy Surfaces

Data-driven design of bi-selective OSDAs for intergrowth zeolites

Neural Scaling of Deep Chemical Models

Simulations enabled by machine learning potentials predict sulfide solid electrolyte with covalent network structure and glassy behavior

Learning descriptors to predict organic structure-directing agent applicability in zeolite synthesis

Active learning accelerated exploration of single-atom local environments in multimetallic systems for oxygen electrocatalysis

End-To-End Learning of Classical Interatomic Potentials for Benchmarking Anion Polarization Effects in Lithium Polymer Electrolytes

An exhaustive mapping of zeolite-template chemical space

Embedded machine-readable molecular representation for more resource-efficient deep learning applications

Charting the chemical space of modular heterocyclic nucleophiles for CO₂ capture

30 results in Authors: Rafael Gómez Bombarelli