Machine learning for chemical reactions

M Meuwly - Chemical Reviews, 2021 - ACS Publications
Machine learning (ML) techniques applied to chemical reactions have a long history. The
present contribution discusses applications ranging from small molecule reaction dynamics …

Potential energy surfaces from high fidelity fitting of ab initio points: the permutation invariant polynomial - neural network approach

B Jiang, J Li, H Guo - International Reviews in Physical Chemistry, 2016 - Taylor & Francis
With advances in ab initio theory, it is now possible to calculate electronic energies within
chemical (< 1 kcal/mol) accuracy. However, it is still challenging to represent faithfully a …

High-fidelity potential energy surfaces for gas-phase and gas–surface scattering processes from machine learning

B Jiang, J Li, H Guo - The Journal of Physical Chemistry Letters, 2020 - ACS Publications
In this Perspective, we review recent advances in constructing high-fidelity potential energy
surfaces (PESs) from discrete ab initio points, using machine learning tools. Such PESs …

Rate effects in hypersonic flows

GV Candler - Annual Review of Fluid Mechanics, 2019 - annualreviews.org
Hypersonic flows are energetic and result in regions of high temperature, causing internal
energy excitation, chemical reactions, ionization, and gas-surface interactions. At typical …

Diabatic states of molecules

Y Shu, Z Varga, S Kanchanakungwankul… - The Journal of …, 2022 - ACS Publications
Quantitative simulations of electronically nonadiabatic molecular processes require both
accurate dynamics algorithms and accurate electronic structure information. Direct …

Permutation invariant polynomial neural network approach to fitting potential energy surfaces. II. Four-atom systems

J Li, B Jiang, H Guo - The Journal of chemical physics, 2013 - pubs.aip.org
A rigorous, general, and simple method to fit global and permutation invariant potential
energy surfaces (PESs) using neural networks (NNs) is discussed. This so-called …

[HTML][HTML] An improved potential energy surface and multi-temperature quasiclassical trajectory calculations of N2+ N2 dissociation reactions

JD Bender, P Valentini, I Nompelis, Y Paukku… - The Journal of …, 2015 - pubs.aip.org
Accurate modeling of high-temperature hypersonic flows in the atmosphere requires
consideration of collision-induced dissociation of molecular species and energy transfer …

[HTML][HTML] The relentless pursuit of hypersonic flight

IA Leyva - Physics Today, 2017 - pubs.aip.org
In the early afternoon of Tuesday, 3 October 1967, a ramjet engine fell out of the southern
California sky. Moments earlier, it had been attached to the underbelly of an experimental …

PESPIP: Software to fit complex molecular and many-body potential energy surfaces with permutationally invariant polynomials

PL Houston, C Qu, Q Yu, R Conte, A Nandi… - The Journal of …, 2023 - pubs.aip.org
We wish to describe a potential energy surface by using a basis of permutationally invariant
polynomials whose coefficients will be determined by numerical regression so as to …

Toolkit for the construction of reproducing kernel-based representations of data: Application to multidimensional potential energy surfaces

OT Unke, M Meuwly - Journal of chemical information and …, 2017 - ACS Publications
In the early days of computation, slow processor speeds limited the amount of data that
could be generated and used for scientific purposes. In the age of big data, the limiting factor …