ArticleACS catalysis2024
Screening Cu-Zeolites for Methane Activation Using Curriculum-Based Training.
Article in ACS catalysis, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
What it found
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Who cites it
5 citing papers in PubMed.
- Confinement-Controlled Rearrangements in Dioxolane Upgrading on H‑ZSM‑5 Revealed by Periodic DFT.The journal of physical chemistry. C, Nanomaterials and interfaces · 2026Article
- Influence of Aluminum Distribution in Cu-MOR Systems on Methane-to-Methanol Conversion: A Combined Experimental and Theoretical Study.The journal of physical chemistry. C, Nanomaterials and interfaces · 2025Article
- Reactive Active Learning: An Efficient Approach for Training Machine Learning Interatomic Potentials for Reacting Systems.Journal of chemical theory and computation · 2025Article
- Automated Pynta-Based Curriculum for ML-Accelerated Calculation of Transition States.The journal of physical chemistry. C, Nanomaterials and interfaces · 2025Article
- Toward an ab Initio Description of Adsorbate Surface Dynamics.The journal of physical chemistry. C, Nanomaterials and interfaces · 2024Article
Corrections and comments
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Authors and funding
5 authors.
Funding
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Abstract
Machine learning (ML), when used synergistically with atomistic simulations, has recently emerged as a powerful tool for accelerated catalyst discovery. However, the application of these techniques has been limited by the lack of interpretable and transferable ML models. In this work, we propose a curriculum-based training (CBT) philosophy to systematically develop reactive machine learning potentials (rMLPs) for high-throughput screening of zeolite catalysts. Our CBT approach combines several different types of calculations to gradually teach the ML model about the relevant regions of the reactive potential energy surface. The resulting rMLPs are accurate, transferable, and interpretable. We further demonstrate the effectiveness of this approach by exhaustively screening thousands of [CuOCu]
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Registered trials
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