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Theoretical and Computational Chemistry

Working Paper

Active Learning and Neural Network Potentials Accelerate Molecular Screening of Ether-based Solvate Ionic Liquids

Wujie Wang, Tzuhsiung Yang, William Harris, Rafael Gomez-Bombarelli

Version 1 posted 18 May 2020

427

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Theoretical and Computational Chemistry

Working Paper

Theoretical and Experimental Investigation of the Stability Limits of Quinones in Aqueous Media: Implications for Organic Aqueous Redox Flow Batteries

Daniel P. Tabor, Rafael Gomez-Bombarelli, Liuchuan Tong, Roy G. Gordon, Michael J. Aziz, Alan Aspuru-Guzik

Version 2 posted 22 August 2018

1,746

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5

Citations

Theoretical and Computational Chemistry

Working Paper

Multi-fidelity prediction of molecular optical peaks with deep learning

Kevin Greenman, William Green, Rafael Gómez-Bombarelli

Version 1 posted 15 October 2021

472

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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

1,237

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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

1,871

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Materials Science

Working Paper

Benchmarking binding energy calculations for organic structure-directing agents in pure-silica zeolites

Daniel Schwalbe-Koda, Rafael Gomez-Bombarelli

Version 2 posted 22 January 2021

744

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1

Citations

Organic Chemistry

Working Paper

Machine Learning Guides Peptide Nucleic Acid Flow Synthesis and Sequence Design

Chengxi Li, Genwei Zhang, Somesh Mohapatra, Alex Callahan, Andrei Loas, Rafael Gomez-Bombarelli, Bradley Pentelute

Version 1 posted 05 October 2021

750

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1

Citations

Biological and Medicinal Chemistry

Working Paper

Regularized indirect learning improves phage display ligand discovery

Joseph S. Brown, Yitong Tseo, Michael A. Lee, Jeffrey Y.-K. Wong, Soojung Yang, Yehlin Cho, Chae Rin Kim, Andrei Loas, Ratmir Derda, Rafael Gomez-Bombarelli, Bradley L. Pentelute

Version 1 posted 28 July 2023

580

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Theoretical and Computational Chemistry

Working Paper

Supramolecular Recognition in Crystalline Nanocavities Through Monte Carlo and Voronoi Network Algorithms

Daniel Schwalbe-Koda, Rafael Gomez-Bombarelli

Version 1 posted 10 November 2020

564

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1

Citations

Polymer Science

Working Paper

Lamellar ionenes with highly dissociative, anionic channels provide low barriers for cation transport

Michael Stolberg, Benjamin Paren, Pablo Leon, Christopher Brown, Gavin Winter, Kiarash Gordiz, Alberto Concellón, Rafael Gómez-Bombarelli, Yang Shao-Horn, Jeremiah Johnson

Version 1 posted 16 May 2023

500

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Refine Search

19 results in Rafael Gomez-Bombarelli in Authors: Rafael Gomez-Bombarelli

Active Learning and Neural Network Potentials Accelerate Molecular Screening of Ether-based Solvate Ionic Liquids

Theoretical and Experimental Investigation of the Stability Limits of Quinones in Aqueous Media: Implications for Organic Aqueous Redox Flow Batteries

Multi-fidelity prediction of molecular optical peaks with deep learning

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

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

Benchmarking binding energy calculations for organic structure-directing agents in pure-silica zeolites

Machine Learning Guides Peptide Nucleic Acid Flow Synthesis and Sequence Design

Regularized indirect learning improves phage display ligand discovery

Supramolecular Recognition in Crystalline Nanocavities Through Monte Carlo and Voronoi Network Algorithms

Lamellar ionenes with highly dissociative, anionic channels provide low barriers for cation transport

19 results in Authors: Rafael Gomez-Bombarelli