4 papers · 1 filter
Local Surrogates for Harmonic Vibrational Entropy in Multilattices
Tina Torabi, Jiale Linghu, Yangshuai Wang
Harmonic vibrational entropy is a key finite-temperature contribution to defect thermodynamics, but direct evaluation by dense Hessian diagonalization scales cubically with atom co…
Beyond Adam: Disentangling Optimizer Effects in the Fine-Tuning of Atomistic Foundation Models
Xiaoqing Liu, Yangshuai Wang, Teng Zhao
Atomistic foundation models constitute a paradigm shift in computational materials science by providing universal machine-learned interatomic potentials with broad transferability…
Fine-Tuning Universal Machine-Learned Interatomic Potentials: A Tutorial on Methods and Applications
Xiaoqing Liu, Kehan Zeng, Zedong Luo +3
Universal machine-learned interatomic potentials (U-MLIPs) have demonstrated broad applicability across diverse atomistic systems but often require fine-tuning to achieve task-spec…
A Study on the Fine-Tuning Performance of Universal Machine-Learned Interatomic Potentials (U-MLIPs)
Xiaoqing Liu, Kehan Zeng, Yangshuai Wang +1
Universal machine-learned interatomic potentials (U-MLIPs) have demonstrated effectiveness across diverse atomistic systems but often require fine-tuning for task-specific accuracy…