activity
20202024
most citedImproved accuracy and transferability of molecular-orbital-based machine learning: Organics, transition-metal complexes, non-covalent interactions, and transition states

53 citations · 167 across the 9 of their papers we have counts for

collaborators
Showing 2021Show all

1 paper · 1 filter

physics.chem-ph2021★ 5 cited

Molecular Energy Learning Using Alternative Blackbox Matrix-Matrix Multiplication Algorithm for Exact Gaussian Process

Jiace Sun, Lixue Cheng, Thomas F. Miller

We present an application of the blackbox matrix-matrix multiplication (BBMM) algorithm to scale up the Gaussian Process (GP) training of molecular energies in the molecular-orbita…