作者
Wojciech Stark, Cas Albert Simon van der Oord, Ilyes Batatia, Yaolong Zhang, Bin Jiang, Gabor Csanyi, Reinhard Maurer
发表日期
2024/3/22
期刊
Machine Learning: Science and Technology
简介
Simulations of chemical reaction probabilities in gas surface dynamics require the calculation of ensemble averages over many tens of thousands of reaction events to predict dynamical observables that can be compared to experiments. At the same time, the energy landscapes need to be accurately mapped, as small errors in barriers can lead to large deviations in reaction probabilities. This brings a particularly interesting challenge for machine learning interatomic potentials, which are becoming well-established tools to accelerate molecular dynamics simulations. We compare state-of-the-art machine learning interatomic potentials with a particular focus on their inference performance on CPUs and suitability for high throughput simulation of reactive chemistry at surfaces. The considered models include polarizable atom interaction neural networks (PaiNN), recursively embedded atom neural networks (REANN …
学术搜索中的文章
W Stark, CAS van der Oord, I Batatia, Y Zhang, B Jiang… - Machine Learning: Science and Technology, 2024