Search

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

1,031

Downloads

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

439

Downloads

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

1,285

Downloads

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

714

Downloads

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

321

Downloads

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

122

Downloads

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

2,185

Downloads

6

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

986

Downloads

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

5,909

Downloads

10

Citations

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

1,930

Downloads

Refine Search

21 results in Rafael Gómez Bombarelli in Authors: Rafael Gómez Bombarelli

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

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

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

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

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

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

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

Unsupervised machine learning leads to an abiotic picomolar peptide ligand

Neural Scaling of Deep Chemical Models

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

21 results in Authors: Rafael Gómez Bombarelli