M. Bluntzer

ChemReporter: A Framework for Curating and Exporting Large-Scale Chemical Datasets for MLIP Training

Training set quality and diversity are key determinants of the reliability of machine learning interatomic potentials (MLIPs), yet using massive datasets in full is often impractical and redundant, making intelligent data selection essential. A major bottleneck, however, is the lack of infrastructure for uniformly acce...