160 citations · 803 across the 14 of their papers we have counts for
14 papers
A Machine Learning Approach for Rate Constants III: Application to the Cl(P) + CH CH + HCl Reaction
Paul L. Houston, Apurba Nandi, Joel M. Bowman
The temperature dependence of the thermal rate constant for the reaction Cl(P) + CH CH + HCl is calculated using a Gaussian Process machine learning (ML)…
Quantum calculations on a new CCSD(T) machine-learned PES reveal the leaky nature of gas-phase and ethanol conformers
Apurba Nandi, Riccardo Conte, Chen Qu +3
Ethanol is a molecule of fundamental interest in combustion, astrochemistry, and condensed phase as a solvent. It is characterized by two methyl rotors and () and $ga…
The MD17 Datasets from the Perspective of Datasets for Gas-Phase "Small" Molecule Potentials
Joel M. Bowman, Chen Qu Riccardo Conte, Apurba Nandi +2
There has been great progress in developing methods for machine-learned potential energy surfaces. There have also been important assessments of these methods by comparing so-calle…
q-AQUA: a many-body CCSD(T) water potential, including 4-body interactions, demonstrates the quantum nature of water from clusters to the liquid phase
Qi Yu, Chen Qu, Paul L. Houston +3
Many model potential energy surfaces (PESs) have been reported for water; however, none are strictly from "first principles". Here we report such a potential, based on a many-body…
Permutationally invariant polynomial regression for energies and gradients, using reverse differentiation, achieves orders of magnitude speed-up with high precision compared to other machine learning methods
Paul L. Houston, Chen Qu, Apurba Nandi +3
Permutationally invariant polynomial (PIP) regression has been used to obtain machine-learned (ML) potential energy surfaces, including analytical gradients, for many molecules and…
A CCSD(T)-based permutationally invariant polynomial 4-body potential for water
Apurba Nandi, Chen Qu, Paul L. Houston +2
We report a permutationally invariant polynomial (PIP) potential energy surface for the water 4-body interaction. This 12-atom PES is a fit to 2119, symmetry-unique, CCSD(T)-F12a/h…