Automated Machine Learning Pipeline: Large Language Models-Assisted Automated Data set Generation for Training Machine-Learned Interatomic Potentials.

ABSTRACT: Machine learning interatomic potentials (MLIPs) have become powerful tools to extend molecular simulations beyond the limits of quantum methods, offering near-quantum accuracy at much lower computational cost. Yet, developing reliable MLIPs remains difficult because it requires generating high-quality data sets, preprocessing atomic structures, and carefully training and validating models. In this work, we introduce an Automated Machine Learning Pipeline (AMLP) that unifies the entire workflow from data set creation to model validation. AMLP employs large-language-model agents to assist with electronic-structure code selection, input preparation, and output conversion, while its analysis suite (AMLP-Analysis) based on ASE supports a range of molecular simulations. The pipeline is built on

SUBMITTER: Lahouari A 

PROVIDER: S-EPMC12805562 | biostudies-literature | 2026 Jan

REPOSITORIES: biostudies-literature