ArticleThe journal of physical chemistry letters2026
Sparse Linear Surrogates Match Neural Network Potentials on the SPICE Biomolecular Benchmark with Three Orders of Magnitude Smaller Training Sets.
Article in The journal of physical chemistry letters, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
We introduce the orbital cluster expansion (OCE), a linear regression on physics-motivated local features derived from atomic orbital eigenenergies, and benchmark it against the SPICE 2.0 biomolecular data set at the ωB97M-D3BJ/def2-TZVPPD level. With regression of formation energies on 677 dipeptides spanning the natural amino acids, ridge regression on 414 OCE features attains a parent-stratified test root-mean-square error of 30 meV per atom with Spearman ρ = 0.97 and
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