Publications
Found 13 results
Filters: Author is Gómez-Bombarelli, Rafael [Clear All Filters]
“Approaching enzymatic catalysis with zeolites or how to select one reaction mechanism competing with others”, Nature Communications, vol. 14, p. 2878, 2023.
, “Atom-by-atom design of metal oxide catalysts for the oxygen evolution reaction with machine learning”, arXiv:2305.19930, 2023.
, “Effect of framework composition and NH3 on the diffusion of Cu+ in Cu-CHA catalysts predicted by machine-learning accelerated molecular dynamics”, arXiv:2305.12896, 2023.
, “Entropy and Energy Profiles of Chemical Reactions”, arXiv:2304.10676, 2023.
, “Expanding the Extrapolation Limits of Neural Network Force Fields using Physics-Based Data Augmentation”, in Workshop on "Machine Learning for Materials" at ICLR, 2023.
, “Lamellar ionenes with highly dissociative, anionic channels provide lower barriers for cation transport”, J. Am. Chem. Soc., 2023.
, “Learning a reactive potential for silica-water through uncertainty attribution”, arXiv:2307.01705, 2023.
, “Machine-learning-accelerated simulations enable heuristic-free surface reconstruction”, arXiv:2305.07251, 2023.
, “A Model Ensemble Approach Enables Data-Driven Property Prediction for Chemically Deconstructable Thermosets in the Low Data Regime”, ChemRxiv, 2023.
, , , , “Crystal graph convolutional neural networks for per-site property prediction”, in Fourth Workshop on Machine Learning and the Physical Sciences at NeurIPS, 2021.
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