Rafael Gómez-Bombarelli
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Year of Publication:2022
Machine Learning and High Throughput Synthesis Acceleration of the Discovery of Alkaline Electrolyte Oxygen Evolution Reaction Electrocatalysts
ECS Meeting Abstracts,2022
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Year of Publication:2023
Simulations with machine learning potentials identify the ion conduction mechanism mediating non-Arrhenius behavior in LGPS
Journal of Physics Energy,2023
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Year of Publication:2021
Machine Learning Guides Peptide Nucleic Acid Flow Synthesis and Sequence Design
Advanced Science,pp.2201988,2021
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Year of Publication:2020
Deep learning for prediction and optimization of fast-flow peptide synthesis
ACS Central Science,vol.6,pp.2277–2286,2020
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Year of Publication:2022
Forces are not Enough: Benchmark and Critical Evaluation for Machine Learning Force Fields with Molecular Simulations
arXiv:2210.07237,2022
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Year of Publication:2023
Learning Pair Potentials using Differentiable Simulations
The Journal of Chemical Physics,vol.158,pp.044113,2023
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Year of Publication:2022
Human- and machine-centred designs of molecules and materials for sustainability and decarbonization
Nature Reviews Materials,2022
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Year of Publication:2022
Examining graph neural networks for crystal structures: limitation on capturing periodicity
arXiv:2208.05039,2022
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Year of Publication:2022
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Year of Publication:2022
Excited state non-adiabatic dynamics of large photoswitchable molecules using a chemically transferable machine learning potential
Nature Communications,vol.13,pp.3440,2022