TSAgent automates transition state searches at DFT accuracy via an agentic loop, reaching 83% success on 100 OC20NEB examples and 70% on 10 held-out cases versus 73% for human experts.
Lawrence Zitnick, and Abhishek Das
3 Pith papers cite this work. Polarity classification is still indexing.
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A new benchmark finds that state-of-the-art ML interatomic potentials struggle with compositional generalization, producing errors an order of magnitude higher on unseen molecular combinations than on training-like cases.
A facet-resolved adsorption energy distribution method with ML force fields identifies active and methanol-selective alloy nanocatalyst surfaces for CO2 hydrogenation.
citing papers explorer
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TSAgent: An Agentic Workflow for Autonomous Transition State Search
TSAgent automates transition state searches at DFT accuracy via an agentic loop, reaching 83% success on 100 OC20NEB examples and 70% on 10 held-out cases versus 73% for human experts.
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Benchmarking Compositional Generalisation for Machine Learning Interatomic Potentials
A new benchmark finds that state-of-the-art ML interatomic potentials struggle with compositional generalization, producing errors an order of magnitude higher on unseen molecular combinations than on training-like cases.
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Selectivity- and Activity-Aware Catalyst Descriptors for CO$_2$ Hydrogenation on Alloy Nanocatalysts using Machine-Learned Force Fields
A facet-resolved adsorption energy distribution method with ML force fields identifies active and methanol-selective alloy nanocatalyst surfaces for CO2 hydrogenation.