Rafael Gómez‐Bombarelli

Materials Science · Physical Sciences

41h-index9.9kcitations280works3.32yr avg
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Research Topics

Machine Learning in Materials Science(123), Computational Drug Discovery Methods(56), Zeolite Catalysis and Synthesis(25), Fuel Cells and Related Materials(23), Protein Structure and Dynamics(22)

Publications280 total

Discrete Adjoint Schrödinger Bridge Sampler
arXiv (Cornell University)·2026Open Access
Discrete Adjoint Schrödinger Bridge Sampler
arXiv (Cornell University)·2026Open Access
Mechanistic Decomposition of Ionic Conductivity in Polymer, Liquid, and Inorganic Crystalline Electrolytes
ECS Meeting Abstracts·2025
Mechanistic Decomposition of Ion Transport in Amorphous Polymer Electrolytes via Molecular Dynamics
The Journal of Physical Chemistry Letters·2025
Known Unknowns: Out-of-Distribution Property Prediction in Materials and Molecules
npj Computational Materials·2025· 4 citedOpen Access
A unified active learning framework for photosensitizer design
Chemical Science·2025· 1 citedOpen Access
Bayesian Optimization for Biochemical Discovery with LLMs
2025· 1 citedOpen Access
Transferable Learning of Reaction Pathways from Geometric Priors
The Journal of Physical Chemistry Letters·2025
Non-Arrhenius Li-ion transport and grain-size effects in argyrodite solid electrolytes
arXiv (Cornell University)·2025Open Access
Flow matching for accelerated simulation of atomic transport in crystalline materials
Nature Machine Intelligence·2025· 3 cited
Enhancing Diffusion-Based Sampling with Molecular Collective Variables
arXiv (Cornell University)·2025· 1 citedOpen Access
The free energy landscape of Li- and Na-ion transport in nanoconfinement with machine learning interatomic potentials
2025
Simulations enabled by machine learning potentials predict sulfide solid electrolyte with covalent network structure and glassy behavior
2025
Autonomous Discovery of Polymer Electrolyte Formulations with Warm-Start Batch Bayesian Optimization
Chemistry of Materials·2025· 1 cited
DiffSyn: A Generative Diffusion Approach to Materials Synthesis Planning
arXiv (Cornell University)·2025· 1 citedOpen Access
Data-Driven SDA Design and High-Throughput Experimentation for the Synthesis of High-Silica Small-Pore Zeolites Containing lta-cavities
2025· 1 cited
The Future of Artificial Intelligence and the Mathematical and Physical Sciences (AI+MPS)
arXiv (Cornell University)·2025Open Access
Mechanistic Decomposition of Ion Transport in Amorphous Polymer Electrolytes via Molecular Dynamics
2025Open Access
A comprehensive mapping of zeolite–template chemical space
Nature Computational Science·2025· 2 citedOpen Access
Accelerating and Enhancing Thermodynamic Simulations of Electrochemical Interfaces
ACS Central Science·2025· 7 citedOpen Access
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Frequent Co-authors

Simon Axelrod(11), Daniel Schwalbe‐Koda(9), Alán Aspuru‐Guzik(8), Wujie Wang(6), Somesh Mohapatra(6), Jorge Aguilera‐Iparraguirre(5), Timothy Hirzel(4), Liuchuan Tong(4), Michael J. Aziz(4), Roy G. Gordon(4), Yuriy Román‐Leshkov(4), Manuel Moliner(4), Yang Shao‐Horn(4), Jeremiah A. Johnson(4), David Duvenaud(3), Ryan P. Adams(3), Qing Chen(3), Soonhyoung Kwon(3), Cecilia Paris(3), Zach Jensen(3)