Jul 2026
Representations from Pretrained Machine-Learning Interatomic Potentials as Coarse Coordinates for Material Generation and Evaluation
This paper introduces a distance measure that assesses the output of material generative models by capturing both quality and novelty in a single distribution-based evaluation framework, and introduces the Coarse-Fine Transport Distance (CFTD), which is used as guidance for a material generative model.
P. Hagemann, Katharina Ueltzen, Simon Müller et al.
· arXiv.org · 0 citations