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cond-mat.mtrl-sci2025★ 1 cited
LightPFP: A Lightweight Route to Ab Initio Accuracy at Scale
Wenwen Li, Nontawat Charoenphakdee, Yong-Bin Zhuang +5
Atomistic simulation methods have evolved through successive computational levels, each building upon more fundamental approaches: from quantum mechanics to density functional theo…
cs.LG2025
P-DRUM: Post-hoc Descriptor-based Residual Uncertainty Modeling for Machine Learning Potentials
Shih-Peng Huang, Nontawat Charoenphakdee, Yuta Tsuboi +2
Ensemble method is considered the gold standard for uncertainty quantification (UQ) in machine learning interatomic potentials (MLIPs). However, their high computational cost can l…