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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

692

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Organic Chemistry

Working Paper

Quantitative Mapping of Molecular Substituents to Macroscopic Properties Enables Predictive Design of Oligoethyleneglycol-Based Lithium Electrolytes

Bo Qiao, Somesh Mohapatra, Jeffrey Lopez, Graham Leverick, Ryoichi Tatara, Yoshiki Shibuya, Yivan Jiang, Arthur France-Lanord, Jeffrey C. Grossman, Rafael Gomez-Bombarelli, Jeremiah Johnson, Yang Shao-Horn

596

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1

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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

1,000

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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

1,801

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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

409

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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

521

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Multi-fidelity prediction of molecular optical peaks with deep learning

Kevin Greenman, William Green, Rafael Gómez-Bombarelli

431

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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

363

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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

711

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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

622

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

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

Quantitative Mapping of Molecular Substituents to Macroscopic Properties Enables Predictive Design of Oligoethyleneglycol-Based Lithium Electrolytes

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

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

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

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

Multi-fidelity prediction of molecular optical peaks with deep learning

Regularized indirect learning improves phage display ligand discovery

Machine Learning Guides Peptide Nucleic Acid Flow Synthesis and Sequence Design

Unsupervised machine learning leads to an abiotic picomolar peptide ligand

16 results in Authors: Rafael Gómez-Bombarelli