Papers › Compact atomic descriptors enable accurate predictions via linear models
Compact atomic descriptors enable accurate predictions via linear models
Claudio Zeni, Kevin Rossi, Aldo Glielmo, Stefano De Gironcoli
The archive published only this paper's code-link row. Authors, date and abstract are from arXiv's metadata (CC0), read from the Kaggle arXiv metadata snapshot of 2026-09-12 where its title matched the archive's; the title is the archive's.
We probe the accuracy of linear ridge regression employing a three-body local density representation derived from the atomic cluster expansion. We benchmark the accuracy of this framework in the prediction of formation energies and atomic forces in molecules and solids. We find that such a simple regression framework performs on par with state-of-the-art machine learning methods which are, in most cases, more complex and more computationally demanding. Subsequently, we look for ways to sparsify the descriptor and further improve the computational efficiency of the method. To this aim, we use both principal component analysis and least absolute shrinkage operator regression for energy fitting on six single-element datasets. Both methods highlight the possibility of constructing a descriptor that is four times smaller than the original with a similar or even improved accuracy. Furthermore, we find that the reduced descriptors share a sizable fraction of their features across the six independent datasets, hinting at the possibility of designing material-agnostic, optimally compressed, and accurate descriptors.
Code
Repository list and official/mentioned flags are the archive's, frozen 2025-07-28. Reachability, where shown, is from one Syntology probe window (2026-09-16 to 2026-09-18); repositories not probed show nothing. GitHub stars are not tracked.
Code Syntology ran Syntology
Not run by Syntology. Nothing on this page verifies that the listed code works.
Results from the paper archive 2025-07-28
No leaderboard rows for this paper in the archive.
Report a problem or propose a change · a person checks every report against the paper or source before anything changes; decisions are listed on /corrections