Author

M. Kaniselvan

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#machine learning Preprint Aug 2026

Ab initio Modeling of MoS2/Oxide Device Interfaces with Machine Learned Electronic Structures

It is revealed that the presence of undercoordinated metal atoms close to the semiconductor-oxide interface significantly affects the magnitude of the electronic current and its propagation through MoS2.

M. Kaniselvan, Mauro Dossena, Denghui Lu et al. · 0 citations

Jun 2026

MALOQ: Massively Accelerated Learning of Operators for Quantum Transport

MALOQ (Massively Accelerated Learning of Operators for Quantum Transport) is introduced, an application built to train on and predict electronic-structure matrices for systems made of few to 100k atoms, described by large basis sets, and covering a wide range of atomic elements.

M. Kaniselvan, A. Maeder, Denghui Lu et al. · arXiv.org · 0 citations