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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

1,962

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Biological and Medicinal Chemistry

Working Paper

Machine Learning Guided AQFEP: A Fast & Efficient Absolute Free Energy Perturbation Solution for Virtual Screening

Jordan E. Crivelli-Decker, Zane Beckwith, Gary Tom, Ly Le, Sheenam Khuttan, Romelia Salomon-Ferrer, Jackson Beall, Rafael Gomez-Bombarelli, Andrea Bortolato

Version 1 posted 22 December 2023

1,456

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Unsupervised machine learning leads to an abiotic picomolar peptide ligand

Joseph S. Brown, Somesh Mohapatra, Michael A. Lee, Roman Misteli, Yitong Tseo, Nathalie M. Grob, Anthony J. Quartararo, Andrei Loas, Rafael Gomez-Bombarelli, Bradley L. Pentelute

Version 1 posted 24 May 2023

1,011

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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

789

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1

Citations

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

613

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1

Citations

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

804

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1

Citations

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

1,800

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5

Citations

Chemical Engineering and Industrial Chemistry

Working Paper

Autonomous, multi-property-driven molecular discovery: from predictions to measurements and back

Brent Koscher, Richard B. Canty, Matthew A. McDonald, Kevin P. Greenman, Charles J. McGill, Camille L. Bilodeau, Wengong Jin, Haoyang Wu, Florence H. Vermeire, Brooke Jin, Travis Hart, Timothy Kulesza, Shih-Cheng Li, Tommi S. Jaakkola, Regina Barzilay, Rafael Gómez-Bombarelli, William H. Green, Klavs F Jensen

Version 1 posted 13 April 2023

2,285

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6

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

694

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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

221

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Refine Search

22 results in Rafael Gómez Bombarelli in Authors: Rafael Gómez Bombarelli

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

Machine Learning Guided AQFEP: A Fast & Efficient Absolute Free Energy Perturbation Solution for Virtual Screening

Unsupervised machine learning leads to an abiotic picomolar peptide ligand

Machine Learning Guides Peptide Nucleic Acid Flow Synthesis and Sequence Design

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

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

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

Autonomous, multi-property-driven molecular discovery: from predictions to measurements and back

Regularized indirect learning improves phage display ligand discovery

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

22 results in Authors: Rafael Gómez Bombarelli