Tab. I
Selected publications
A short, hand-curated list. The full record is on Google Scholar; this page is meant for reading.
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[ 01 ]
NN-xTB: density functional accuracy at semi-empirical speed with neural-network extended tight-binding
NN-xTB augments GFN2-xTB with neural-network-predicted parameter shifts, achieving DFT-like accuracy (WTMAD-2 of 4 kcal/mol on GMTKN55) at near semi-empirical cost while preserving physical interpretability and self-consistency. Selected for the Nature Communications Editors' Highlights in inorganic & physical chemistry.
2026
journal
[ 02 ]
Uncertainty-Gated Escalation for a Solver-in-the-Loop Molecular Surrogate
Accepted to the AI for Science Workshop at NeurIPS 2026 (Sydney, 12 December 2026).
2026
workshop
[ 03 ]
Machine-Learning-Driven Runtime Optimization of BLAS Level 3 on Modern Multi-Core Systems
2024
conference
[ 04 ]
A Machine-Learning Approach Towards Runtime Optimisation of Matrix Multiplication
Proof-of-concept for the ADSALA library: on-the-fly ML-based thread selection for GEMM, validated on Intel Cascade Lake and AMD architectures.
2023
conference