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quant-ph2026
Sparse Configuration Interaction for the Electronic Schrödinger Equation Revisited: Complete Basis Set Limit Complexity and Quantum-Encoding Impact
Michael Griebel, Jan Hamaekers
In this article we revisit regularity results for eigenfunctions in the discrete spectrum of the electronic Schrödinger equation and study their consequences for approximation comp…
cond-mat.soft2026
Gaussian Process Regression-based Knowledge Distillation Framework for Simultaneous Prediction of Physical and Mechanical Properties of Epoxy Polymers
Sindu B. S., Jan Hamaekers
Epoxy polymers are widely used due to their multifunctional properties, but machine learning (ML) applications remain limited owing to their complex 3D molecular structure, multi-c…
cond-mat.mtrl-sci2026
Flexible Cutoff Learning: Optimizing Machine Learning Potentials After Training
Rick Oerder, Jan Hamaekers
We introduce Flexible Cutoff Learning (FCL), a method for training machine learning interatomic potentials (MLIPs) whose cutoff radii can be adjusted after training. Unlike convent…