Abstract
New research on Machine Learning is the subject of a report. According to news reporting originating from Shenzhen, People’s Republic of China, by NewsRx correspondents, research stated, “Machine learning potentials (MLPs) have attracted significant attention in computational chemistry and materials science due to their high accuracy and computational efficiency. The proper selection of atomic structures is crucial for developing reliable MLPs.” Financial supporters for this research include National Natural Science Foundation of China, National Key R&D Program of China, Shenzhen Fundamental Research Funding, Shenzhen Key Laboratory of Micro/Nano-Porous Functional Materials, National Science Foundation. Our news editors obtained a quote from the research from the Southern University of Science and Technology (SUSTech), “Insufficient or redundant atomic structures can impede the training process and potentially result in a poor quality MLP. Here, we propose a local-environment-guided screening algorithm for efficient dataset selection in MLP development. The algorithm utilizes a local environment bank to store unique local environments of atoms. The dissimilarity between a particular local environment and those stored in the bank is evaluated using the Euclidean distance. A new structure is selected only if its local environment is significantly different from those already present in the bank. Consequently, the bank is then updated with all the new local environments found in the selected structure. To demonstrate the effectiveness of our algorithm, we applied it to select structures for a Ge system and a Pd13H2 particle system. The algorithm reduced the training data size by around 80% for both without compromising the performance of the MLP models. We verified that the results were independent of the selection and ordering of the initial structures. We also compared the performance of our method with the farthest point sampling algorithm, and the results show that our algorithm is superior in both robustness and computational efficiency.”
NETL
NSTL