245 citations · 2.1k across the 36 of their papers we have counts for
3 papers · 1 filter
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…
OrbNet Denali: A machine learning potential for biological and organic chemistry with semi-empirical cost and DFT accuracy
Anders S. Christensen, Sai Krishna Sirumalla, Zhuoran Qiao +8
We present OrbNet Denali, a machine learning model for electronic structure that is designed as a drop-in replacement for ground-state density functional theory (DFT) energy calcul…
Stern and Diffuse Layer Interactions During Ionic Strength Cycling
Emily Ma, Jeongmin Kim, HanByul Chang +4
Second harmonic generation amplitude and phase measurements are acquired in real time from fused silica:water interfaces that are subjected to ionic strength transitions conducted…