Rafael Gomez-Bombarelli (Rafael Gómez-Bombarelli)

ResearcherID Scopus Author ID ORCID

Publication Activity (10 Years)

Years Active: 2016-2024
Publications (10 Years): 60

Top Venues

ACS central science

Nature communications

Journal of the American Chemical Society

Journal of chemical theory and computation

Massachusetts Institute of Technology

Universidad de Salamanca (PHD)

This page only lists publications with an associated author ORCID identifier.

Affiliation History

Massachusetts Institute of Technology Jan 01 2018

United States

Assistant Professor :: Materials Science and Engineering

Harvard University Mar 01 2014 - Oct 15 2016

United States

Postdoctoral Fellow :: Chemistry and Chemical Biology

Education History

Universidad de Salamanca Jan 01 2007 - Dec 10 2011

Spain

PHD :: Chemistry Department

Universidad de Salamanca Sep 01 2001 - Sep 01 2006

Spain

MSC

Publications

Soonhyoung Kwon, Estefanía Bello-Jurado, Evgeniia Ikonnikova, Hwajun Lee, Daniel Schwalbe-Koda, Avelino Corma, Tom Willhammar, Elsa A Olivetti, Rafael Gomez-Bombarelli, Manuel Moliner, Yuriy Roman-Leshkov
One-Pot Synthesis of CHA/ERI-Type Zeolite Intergrowth from a Single Multiselective Organic Structure-Directing Agent. ACS applied materials & interfaces 16 (12) (2024)
Jordan E Crivelli-Decker, Zane Beckwith, Gary Tom, Ly Le, Sheenam Khuttan, Romelia Salomon-Ferrer, Jackson Beall, Rafael Gomez-Bombarelli, Andrea Bortolato
Machine Learning Guided AQFEP: A Fast and Efficient Absolute Free Energy Perturbation Solution for Virtual Screening. Journal of chemical theory and computation (2024)
Elton Pan, Soonhyoung Kwon, Zach Jensen, Mingrou Xie, Rafael Gomez-Bombarelli, Manuel Moliner, Yuriy Roman-Leshkov, Elsa A Olivetti
ZeoSyn: A Comprehensive Zeolite Synthesis Dataset Enabling Machine-Learning Rationalization of Hydrothermal Parameters. ACS central science 10 (3) (2024)
Donald Bistri, Ignacio Arretche, Jacob J Lessard, Michael Zakoworotny, Sagar Vyas, Laurence Rongy, Rafael Gomez-Bombarelli, Jeffrey S Moore, Philippe H Geubelle
A Mechanism-Based Reaction-Diffusion Model for Accelerated Discovery of Thermoset Resins Frontally Polymerized by Olefin Metathesis. Journal of the American Chemical Society 146 (31) (2024)
Nicholas L Truex, Somesh Mohapatra, Mariane Melo, Jacob Rodriguez, Na Li, Wuhbet Abraham, Deborah Sementa, Faycal Touti, Derin B Keskin, Catherine J Wu, Darrell J Irvine, Rafael Gomez-Bombarelli, Bradley L Pentelute
Design of Cytotoxic T Cell Epitopes by Machine Learning of Human Degrons. ACS central science 10 (4) (2024)
Allison C Kaczmarek, Ethan R Rosenberg, Yixuan Song, Kevin Ye, Gavin A Winter, Aubrey N Penn, Rafael Gomez-Bombarelli, Geoffrey S D Beach, Caroline A Ross
Atomic order of rare earth ions in a complex oxide: a path to magnetotaxial anisotropy. Nature communications 15 (1) (2024)
Nicholas L Truex, Somesh Mohapatra, Mariane Melo, Jacob Rodriguez, Na Li, Wuhbet Abraham, Deborah Sementa, Faycal Touti, Derin B Keskin, Catherine J Wu, Darrell J Irvine, Rafael Gomez-Bombarelli, Bradley L Pentelute
Design of Cytotoxic T Cell Epitopes by Machine Learning of Human Degrons. ACS central science 10 (4) (2024)
Donald Bistri, Ignacio Arretche, Jacob J Lessard, Michael Zakoworotny, Sagar Vyas, Laurence Rongy, Rafael Gomez-Bombarelli, Jeffrey S Moore, Philippe H Geubelle
A Mechanism-Based Reaction-Diffusion Model for Accelerated Discovery of Thermoset Resins Frontally Polymerized by Olefin Metathesis. Journal of the American Chemical Society (2024)
Jordan E Crivelli-Decker, Zane Beckwith, Gary Tom, Ly Le, Sheenam Khuttan, Romelia Salomon-Ferrer, Jackson Beall, Rafael Gomez-Bombarelli, Andrea Bortolato
Machine Learning Guided AQFEP: A Fast and Efficient Absolute Free Energy Perturbation Solution for Virtual Screening. Journal of chemical theory and computation (2024)
Nicholas L Truex, Somesh Mohapatra, Mariane Melo, Jacob Rodriguez, Na Li, Wuhbet Abraham, Deborah Sementa, Faycal Touti, Derin B Keskin, Catherine J Wu, Darrell J Irvine, Rafael Gomez-Bombarelli, Bradley L Pentelute
Design of Cytotoxic T Cell Epitopes by Machine Learning of Human Degrons. ACS central science 10 (4) (2024)
Allison C Kaczmarek, Ethan R Rosenberg, Yixuan Song, Kevin Ye, Gavin A Winter, Aubrey N Penn, Rafael Gomez-Bombarelli, Geoffrey S D Beach, Caroline A Ross
Atomic order of rare earth ions in a complex oxide: a path to magnetotaxial anisotropy. Nature communications 15 (1) (2024)
Swagata Roy, Johannes P Dürholt, Thomas S Asche, Federico Zipoli, Rafael Gomez-Bombarelli
Learning a reactive potential for silica-water through uncertainty attribution. Nature communications 15 (1) (2024)
Swagata Roy, Johannes P Dürholt, Thomas S Asche, Federico Zipoli, Rafael Gomez-Bombarelli
Learning a reactive potential for silica-water through uncertainty attribution. Nature communications 15 (1) (2024)
Swagata Roy, Johannes P Dürholt, Thomas S Asche, Federico Zipoli, Rafael Gomez-Bombarelli
Learning a reactive potential for silica-water through uncertainty attribution. Nature communications 15 (1) (2024)
Soojung Yang, Juno Nam, Johannes C B Dietschreit, Rafael Gomez-Bombarelli
Learning Collective Variables with Synthetic Data Augmentation through Physics-Inspired Geodesic Interpolation. Journal of chemical theory and computation 20 (15) (2024)
Elton Pan, Soonhyoung Kwon, Zach Jensen, Mingrou Xie, Rafael Gomez-Bombarelli, Manuel Moliner, Yuriy Roman-Leshkov, Elsa A Olivetti
ZeoSyn: A Comprehensive Zeolite Synthesis Dataset Enabling Machine-Learning Rationalization of Hydrothermal Parameters. ACS central science 10 (3) (2024)
Allison C Kaczmarek, Ethan R Rosenberg, Yixuan Song, Kevin Ye, Gavin A Winter, Aubrey N Penn, Rafael Gomez-Bombarelli, Geoffrey S D Beach, Caroline A Ross
Atomic order of rare earth ions in a complex oxide: a path to magnetotaxial anisotropy. Nature communications 15 (1) (2024)
Nicholas L Truex, Somesh Mohapatra, Mariane Melo, Jacob Rodriguez, Na Li, Wuhbet Abraham, Deborah Sementa, Faycal Touti, Derin B Keskin, Catherine J Wu, Darrell J Irvine, Rafael Gomez-Bombarelli, Bradley L Pentelute
Design of Cytotoxic T Cell Epitopes by Machine Learning of Human Degrons. ACS central science 10 (4) (2024)
Soonhyoung Kwon, Estefanía Bello-Jurado, Evgeniia Ikonnikova, Hwajun Lee, Daniel Schwalbe-Koda, Avelino Corma, Tom Willhammar, Elsa A Olivetti, Rafael Gomez-Bombarelli, Manuel Moliner, Yuriy Roman-Leshkov
One-Pot Synthesis of CHA/ERI-Type Zeolite Intergrowth from a Single Multiselective Organic Structure-Directing Agent. ACS applied materials & interfaces (2024)
Jordan E Crivelli-Decker, Zane Beckwith, Gary Tom, Ly Le, Sheenam Khuttan, Romelia Salomon-Ferrer, Jackson Beall, Rafael Gomez-Bombarelli, Andrea Bortolato
Machine Learning Guided AQFEP: A Fast and Efficient Absolute Free Energy Perturbation Solution for Virtual Screening. Journal of chemical theory and computation (2024)
Soojung Yang, Juno Nam, Johannes C B Dietschreit, Rafael Gomez-Bombarelli
Learning Collective Variables with Synthetic Data Augmentation through Physics-Inspired Geodesic Interpolation. Journal of chemical theory and computation (2024)
Wujie Wang, Zhenghao Wu, Johannes C B Dietschreit, Rafael Gomez-Bombarelli
Learning pair potentials using differentiable simulations. The Journal of chemical physics 158 (4) (2023)
Michael A Stolberg, Benjamin A Paren, Pablo A Leon, Christopher M Brown, Gavin Winter, Kiarash Gordiz, Alberto Concellon, Rafael Gomez-Bombarelli, Yang Shao-Horn, Jeremiah A Johnson
Lamellar Ionenes with Highly Dissociative, Anionic Channels Provide Lower Barriers for Cation Transport. Journal of the American Chemical Society (2023)
Yasmeen S Alfaraj, Somesh Mohapatra, Peyton Shieh, Keith E L Husted, Douglass G Ivanoff, Evan M Lloyd, Julian C Cooper, Yutong Dai, Avni P Singhal, Jeffrey S Moore, Nancy R Sottos, Rafael Gomez-Bombarelli, Jeremiah A Johnson
A Model Ensemble Approach Enables Data-Driven Property Prediction for Chemically Deconstructable Thermosets in the Low-Data Regime. ACS central science 9 (9) (2023)
Xiaochen Du, James K Damewood, Jaclyn R Lunger, Reisel Millan, Bilge Yildiz, Lin Li, Rafael Gomez-Bombarelli
Machine-learning-accelerated simulations to enable automatic surface reconstruction. Nature computational science 3 (12) (2023)
Gabriel Bradford, Jeffrey Lopez, Jurgis Ruza, Michael A Stolberg, Richard Osterude, Jeremiah A Johnson, Rafael Gomez-Bombarelli, Yang Shao-Horn
Chemistry-Informed Machine Learning for Polymer Electrolyte Discovery. ACS central science 9 (2) (2023)
Pau Ferri, Chengeng Li, Daniel Schwalbe-Koda, Mingrou Xie, Manuel Moliner, Rafael Gomez-Bombarelli, Mercedes Boronat, Avelino Corma
Approaching enzymatic catalysis with zeolites or how to select one reaction mechanism competing with others. Nature communications 14 (1) (2023)
Simon Axelrod, Eugene I Shakhnovich, Rafael Gomez-Bombarelli
Mapping the Space of Photoswitchable Ligands and Photodruggable Proteins with Computational Modeling. Journal of chemical information and modeling (2023)
Sheng Gong, Keqiang Yan, Tian Xie, Yang Shao-Horn, Rafael Gomez-Bombarelli, Shuiwang Ji, Jeffrey C Grossman
Examining graph neural networks for crystal structures: Limitations and opportunities for capturing periodicity. Science advances 9 (45) (2023)
Xiaochen Du, James K Damewood, Jaclyn R Lunger, Reisel Millan, Bilge Yildiz, Lin Li, Rafael Gomez-Bombarelli
Machine-learning-accelerated simulations to enable automatic surface reconstruction. Nature computational science 3 (12) (2023)
Simon Axelrod, Eugene I Shakhnovich, Rafael Gomez-Bombarelli
Thermal Half-Lives of Azobenzene Derivatives: Virtual Screening Based on Intersystem Crossing Using a Machine Learning Potential. ACS central science 9 (2) (2023)
Reisel Millán, Estefanía Bello-Jurado, Manuel Moliner, Mercedes Boronat, Rafael Gomez-Bombarelli
Effect of Framework Composition and NH 3 on the Diffusion of Cu + in Cu-CHA Catalysts Predicted by Machine-Learning Accelerated Molecular Dynamics. ACS central science 9 (11) (2023)
Pau Ferri, Chengeng Li, Daniel Schwalbe-Koda, Mingrou Xie, Manuel Moliner, Rafael Gomez-Bombarelli, Mercedes Boronat, Avelino Corma
Approaching enzymatic catalysis with zeolites or how to select one reaction mechanism competing with others. Nature communications 14 (1) (2023)
Simon Axelrod, Eugene I Shakhnovich, Rafael Gomez-Bombarelli
Thermal Half-Lives of Azobenzene Derivatives: Virtual Screening Based on Intersystem Crossing Using a Machine Learning Potential. ACS central science 9 (2) (2023)
Xiaochen Du, James K Damewood, Jaclyn R Lunger, Reisel Millan, Bilge Yildiz, Lin Li, Rafael Gomez-Bombarelli
Machine-learning-accelerated simulations to enable automatic surface reconstruction. Nature computational science 3 (12) (2023)
Brent A 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 Gomez-Bombarelli, William H Green, Klavs F Jensen
Autonomous, multiproperty-driven molecular discovery: From predictions to measurements and back. Science (New York, N.Y.) 382 (6677) (2023)
Xiaochen Du, James K Damewood, Jaclyn R Lunger, Reisel Millan, Bilge Yildiz, Lin Li, Rafael Gomez-Bombarelli
Machine-learning-accelerated simulations to enable automatic surface reconstruction. Nature computational science 3 (12) (2023)
Pau Ferri, Chengeng Li, Daniel Schwalbe-Koda, Mingrou Xie, Manuel Moliner, Rafael Gomez-Bombarelli, Mercedes Boronat, Avelino Corma
Approaching enzymatic catalysis with zeolites or how to select one reaction mechanism competing with others. Nature communications 14 (1) (2023)
Gabriel Bradford, Jeffrey Lopez, Jurgis Ruza, Michael A Stolberg, Richard Osterude, Jeremiah A Johnson, Rafael Gomez-Bombarelli, Yang Shao-Horn
Chemistry-Informed Machine Learning for Polymer Electrolyte Discovery. ACS central science 9 (2) (2023)
Gavin R Kiel, Harrison M Bergman, Adrian E Samkian, Nathaniel J Schuster, Rex C Handford, August J Rothenberger, Rafael Gomez-Bombarelli, Colin P Nuckolls, T Don Tilley
Expanded [23]-Helicene with Exceptional Chiroptical Properties via an Iterative Ring-Fusion Strategy. Journal of the American Chemical Society 144 (51) (2022)
Kevin P Greenman, William H Green, Rafael Gomez-Bombarelli
Multi-fidelity prediction of molecular optical peaks with deep learning. Chemical science 13 (4) (2022)
Simon Axelrod, Rafael Gomez-Bombarelli
GEOM, energy-annotated molecular conformations for property prediction and molecular generation. Scientific data 9 (1) (2022)
Tian Xie, Arthur France-Lanord, Yanming Wang, Jeffrey Lopez, Michael A Stolberg, Megan Hill, Graham Michael Leverick, Rafael Gomez-Bombarelli, Jeremiah A Johnson, Yang Shao-Horn, Jeffrey C Grossman
Accelerating amorphous polymer electrolyte screening by learning to reduce errors in molecular dynamics simulated properties. Nature communications 13 (1) (2022)
Estefania Bello-Jurado, Daniel Schwalbe-Koda, Mathias Nero, Cecilia Paris, Toni Uusimäki, Yuriy Roman-Leshkov, Avelino Corma, Tom Willhammar, Rafael Gomez-Bombarelli, Manuel Moliner
Tunable CHA/AEI Zeolite Intergrowths with A Priori Biselective Organic Structure-Directing Agents: Controlling Enrichment and Implications for Selective Catalytic Reduction of NOx. Angewandte Chemie (International ed. in English) 61 (28) (2022)
Gavin R Kiel, Harrison M Bergman, Adrian E Samkian, Nathaniel J Schuster, Rex C Handford, August J Rothenberger, Rafael Gomez-Bombarelli, Colin P Nuckolls, T Don Tilley
Expanded [23]-Helicene with Exceptional Chiroptical Properties via an Iterative Ring-Fusion Strategy. Journal of the American Chemical Society 144 (51) (2022)
Chengxi Li, Genwei Zhang, Somesh Mohapatra, Alex J Callahan, Andrei Loas, Rafael Gomez-Bombarelli, Bradley L Pentelute
Machine Learning Guides Peptide Nucleic Acid Flow Synthesis and Sequence Design. Advanced science (Weinheim, Baden-Wurttemberg, Germany) (2022)
Gavin R Kiel, Harrison M Bergman, Adrian E Samkian, Nathaniel J Schuster, Rex C Handford, August J Rothenberger, Rafael Gomez-Bombarelli, Colin P Nuckolls, T Don Tilley
Expanded [23]-Helicene with Exceptional Chiroptical Properties via an Iterative Ring-Fusion Strategy. Journal of the American Chemical Society (2022)
Simon Axelrod, Eugene Shakhnovich, Rafael Gomez-Bombarelli
Excited state non-adiabatic dynamics of large photoswitchable molecules using a chemically transferable machine learning potential. Nature communications 13 (1) (2022)
Gavin R Kiel, Harrison M Bergman, Adrian E Samkian, Nathaniel J Schuster, Rex C Handford, August J Rothenberger, Rafael Gomez-Bombarelli, Colin P Nuckolls, T Don Tilley
Expanded [23]-Helicene with Exceptional Chiroptical Properties via an Iterative Ring-Fusion Strategy. Journal of the American Chemical Society 144 (51) (2022)
Manuel Hartweg, Yivan Jiang, Gokhan Yilmaz, Cassie M Jarvis, Hung V-T Nguyen, Gastón A Primo, Alessandra Monaco, Valentin P Beyer, Kathleen K Chen, Somesh Mohapatra, Simon Axelrod, Rafael Gomez-Bombarelli, Laura L Kiessling, Caglar Remzi Becer, Jeremiah A Johnson
Synthetic Glycomacromolecules of Defined Valency, Absolute Configuration, and Topology Distinguish between Human Lectins. JACS Au 1 (10) (2021)
Daniel Schwalbe-Koda, Aik Rui Tan, Rafael Gomez-Bombarelli
Differentiable sampling of molecular geometries with uncertainty-based adversarial attacks. Nature communications 12 (1) (2021)
Daniel Schwalbe-Koda, Avelino Corma, Yuriy Roman-Leshkov, Manuel Moliner, Rafael Gomez-Bombarelli
Data-Driven Design of Biselective Templates for Intergrowth Zeolites. The journal of physical chemistry letters 12 (43) (2021)
Daniel Schwalbe-Koda, Soonhyoung Kwon, Cecilia Paris, Estefania Bello-Jurado, Zach Jensen, Elsa A Olivetti, Tom Willhammar, Avelino Corma, Yuriy Roman-Leshkov, Manuel Moliner, Rafael Gomez-Bombarelli
A priori control of zeolite phase competition and intergrowth with high-throughput simulations. Science (New York, N.Y.) 374 (6565) (2021)
Zach Jensen, Soonhyoung Kwon, Daniel Schwalbe-Koda, Cecilia Paris, Rafael Gomez-Bombarelli, Yuriy Roman-Leshkov, Avelino Corma, Manuel Moliner, Elsa A Olivetti
Discovering Relationships between OSDAs and Zeolites through Data Mining and Generative Neural Networks. ACS central science 7 (5) (2021)
Carly K Schissel, Somesh Mohapatra, Justin M Wolfe, Colin M Fadzen, Kamela Bellovoda, Chia-Ling Wu, Jenna A Wood, Annika B Malmberg, Andrei Loas, Rafael Gomez-Bombarelli, Bradley L Pentelute
Deep learning to design nuclear-targeting abiotic miniproteins. Nature chemistry 13 (10) (2021)
Hung V-T Nguyen, Yivan Jiang, Somesh Mohapatra, Wencong Wang, Jonathan C Barnes, Nathan J Oldenhuis, Kathleen K Chen, Simon Axelrod, Zhihao Huang, Qixian Chen, Matthew R Golder, Katherine Young, Dylan Suvlu, Yizhi Shen, Adam P Willard, Michael J A Hore, Rafael Gomez-Bombarelli, Jeremiah A Johnson
Bottlebrush polymers with flexible enantiomeric side chains display differential biological properties. Nature chemistry (2021)
Eva M López-Vidal, Carly K Schissel, Somesh Mohapatra, Kamela Bellovoda, Chia-Ling Wu, Jenna A Wood, Annika B Malmberg, Andrei Loas, Rafael Gomez-Bombarelli, Bradley L Pentelute
Deep Learning Enables Discovery of a Short Nuclear Targeting Peptide for Efficient Delivery of Antisense Oligomers. JACS Au 1 (11) (2021)
Jurgis Ruza, Wujie Wang, Daniel Schwalbe-Koda, Simon Axelrod, William H Harris, Rafael Gomez-Bombarelli
Temperature-transferable coarse-graining of ionic liquids with dual graph convolutional neural networks. The Journal of chemical physics 153 (16) (2020)
Daniel Schwalbe-Koda, Zach Jensen, Elsa A Olivetti, Rafael Gomez-Bombarelli
Graph similarity drives zeolite diffusionless transformations and intergrowth. Nature materials 18 (11) (2019)
Rafael Gomez-Bombarelli, Jorge Aguilera-Iparraguirre, Timothy D Hirzel, David Duvenaud, Dougal Maclaurin, Martin A Blood-Forsythe, Hyun Sik Chae, Markus Einzinger, Dong-Gwang Ha, Tony Wu, Georgios Markopoulos, Soonok Jeon, Hosuk Kang, Hiroshi Miyazaki, Masaki Numata, Sunghan Kim, Wenliang Huang, Seong Ik Hong, Marc Baldo, Ryan P Adams, Alán Aspuru-Guzik
Design of efficient molecular organic light-emitting diodes by a high-throughput virtual screening and experimental approach. Nature materials 15 (10) (2016)

Rafael Gomez-Bombarelli.css-eqlu8i{font-size:small;padding-left:4px;} (Rafael Gómez-Bombarelli)

Publication Activity (10 Years)

Top Topics

Top Venues

Rafael Gomez-Bombarelli (Rafael Gómez-Bombarelli)