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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

1,980

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Organic Chemistry

Working Paper

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

Somesh Mohapatra, Nina Hartrampf, Mackenzie Poskus, Andrei Loas, Rafael Gomez-Bombarelli, Bradley L. Pentelute

Version 1 posted 14 July 2020

1,046

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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

800

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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

816

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1

Citations

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

6,114

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11

Citations

Materials Chemistry

Working Paper

A Model Ensemble Approach Enables Data-Driven Property Prediction for Chemically Deconstructable Thermosets in the Low Data Regime

Yasmeen AlFaraj, Somesh Mohapatra, Peyton Shieh, Keith Husted, Douglas Ivanoff, Evan Lloyd, Julian Cooper, Yutong Dai, Avni Singhal, Jeffrey Moore, Nancy Sottos, Rafael Gomez-Bombarelli, Jeremiah Johnson

Version 1 posted 17 January 2023

728

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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

454

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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

717

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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

1,349

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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

1,054

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25 results in Rafael Gómez-Bombarelli in Authors: Rafael Gómez-Bombarelli

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

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

Machine Learning Guides Peptide Nucleic Acid Flow Synthesis and Sequence Design

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

Neural Scaling of Deep Chemical Models

A Model Ensemble Approach Enables Data-Driven Property Prediction for Chemically Deconstructable Thermosets in the Low Data Regime

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

Regularized indirect learning improves phage display ligand discovery

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

Unsupervised machine learning leads to an abiotic picomolar peptide ligand

25 results in Authors: Rafael Gómez-Bombarelli