arXiv Machine Learning
Aug 21

Physical-Support Confidence Sets for Highly Coherent Dictionaries

arXiv:2608. 20295v1 Announce Type: new Abstract: Sparse pursuit after dictionary learning can yield a precise atom support even when its physical interpretation is not justified by the calibration data, especially for highly coherent dictionaries where alternative calibration-compatible dictionaries may assign different physical meanings to the same selected support.

By Guan-Ju Peng
arXiv Machine Learning
Sep 18

Truncated automatic sparse differentiation for machine learning interatomic potentials

The paper introduces truncated automatic sparse differentiation (ASD) to efficiently compute higher‑order derivatives, such as Hessians, for machine learning interatomic potentials (MLIPs). By exploiting the locality of atomic interactions, ASD identifies a sparsity pattern that allows exact Hessian calculation for large porous materials, while truncated ASD discards distant, small Hessian entries to achieve order‑of‑magnitude speedups with minimal loss in predictive accuracy. The authors demonstrate these methods on several foundational MLIPs, showing modest speedups for full ASD and significant gains for the truncated approach.

By Marcel F. Langer, Adrian Hill, Michele Ceriotti