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https://www.nature.com/articles/s43588-023-00549-5
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Using machine learning to go beyond potential energy surface benchmarking for chemical reactivity - Nature.com
11/16/23 at 4:45pm
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Nature.com
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48 words
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Science
Business & Industrial
potential energy surface benchmarking
physics model
simulation cost
Nature.com
hydrogen combustion reactions
transition states
ab initio accuracy
A hybrid machine learning–physics model is developed that reduces simulation cost by two orders of magnitude while retaining high ab initio accuracy, to predict free-energy transition states for hydrogen combustion reactions.
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