Author

Viktor Kotsev

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#machine learning Preprint Oct 2026

Physics-Aligned Electronic Ground-State Learning Improves Generalization

Machine-learned interatomic potentials (MLIPs) excel at in-distribution tasks, accelerating drug and material development, yet they struggle to generalize out-of-distribution. We propose to push the cost-accuracy Pareto frontier by designing observable-agnostic electronic ground-state descriptor models (GSMs) with comp...

Eike S. Eberhard, Xaver Kainz, Viktor Kotsev et al. · 0 citations