D. L. Azevedo

Sparse Linear Surrogates Match Neural Network Potentials on the SPICE Biomolecular Benchmark with Three Orders of Magnitude Smaller Training Sets

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 natu...