3 papers
cond-mat.mtrl-sci2026
Interfacial Behavior from the Atomic Blueprint: Machine Learning-Guided Design of Spatially Functionalized a-SiO2 Surfaces
Evgenii Strugovshchikov, Viktor Mandrolko, Dominika Lesnicki +3
a-Quartz surfaces functionalized with hydroxyl and methyl groups provide a versatile platform for controlling interfacial properties critical to applications such as catalysis, pro…
cond-mat.mtrl-sci2025
Ab initio calculations of the thermoelectric figure of merit, within the relaxation time approximation
Laurent Chaput, Henrique Miranda, Atsushi Togo +4
In this paper, we propose a computational framework, based on the VASP and phono3py computer codes, to obtain the thermoelectric figure of merit from the electron-phonon and phonon…
cs.LG2024
Transfer Learning for Deep Learning-based Prediction of Lattice Thermal Conductivity
L. Klochko, M. d'Aquin, A. Togo +1
Machine learning promises to accelerate the material discovery by enabling high-throughput prediction of desirable macro-properties from atomic-level descriptors or structures. How…