A critical comparison of neural network potentials for molecular reaction dynamics with exact permutation symmetry

Abstract

Several symmetry strategies have been compared in fitting full dimensional accurate potentials for reactive systems based on a neural network approach.

Full-dimensional potential energy surface for acetylacetone and tunneling splittings

“…Several comparative studies of these methods have recently appeared. [10][11][12][13] These methods all have in common that they do not rely on a model for representing potentials, e.g., Lennard-Jones, LEPS, exp/6, force-fields, etc. In this sense they are all non-parametric in the language of machine-learning (ML).…”

“…The above ML methods have been employed over the past 10 or so years to develop high-dimensional PESs for reactive systems. 8,9,12,13,[20][21][22][23] Some time ago Fu et al reported a PIP PES for the 7-atom O( 3 P)+C 2 H 4 reaction (which included spin-orbit coupling to the singlet PES). This PES was used in quasiclassical trajectory calculations which yielded excellent agreement with experiment for the branching ratio of numerous products.…”

“…23 Recently, Li et al reported PIP-NN and HD-NN PESs for several chemical reactions. 12,13 The most recent example is the 7-atom H+CH 3 OH reaction. Although these are both neural network methods, they are different in the way the potential is represented.…”

Atomic Partitioning of the MPn (n= 2, 3, 4) Dynamic Electron Correlation Energy by the Interacting Quantum Atoms Method: A Fast and Accurate Electrostatic Potential Integral Approach

“…Atomistic force fields continue to be developed [1][2][3][4][5][6][7][8][9][10] given their growing use and impact in biological and materials science. Extensive comparisons [11][12][13][14] between, traditional force fields can offer guidance in this development, as well as comparisons [15,16] between machine-learnt potentials. Within this grand scheme of force field development, the modeling of dispersion [17] energy has received special attention over the last decade and more.…”

Less may be more: an informed reflection on molecular descriptors for drug design and discovery

“…Refs. [42][43][44]. While different flavours exist, they usually comprise sets of both radial and angular symmetry functions (SFs).…”