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physics.comp-ph2025
Robust Machine Learning Inference from X-ray Absorption Near Edge Spectra through Featurization
Yiming Chen, Chi Chen, Inhui Hwang +9
X-ray absorption spectroscopy (XAS) is a commonly-employed technique for characterizing functional materials. In particular, x-ray absorption near edge spectra (XANES) encodes loca…
physics.comp-ph2024
Data-Efficient Construction of High-Fidelity Graph Deep Learning Interatomic Potentials
Tsz Wai Ko, Shyue Ping Ong
Machine learning potentials (MLPs) have become an indispensable tool in large-scale atomistic simulations because of their ability to reproduce ab initio potential energy surfaces…