Full and fragmented permutationally invariant polynomial potential energy surfaces for trans and cis N-methyl acetamide and isomerization saddle points

Using Gradients in Permutationally Invariant Polynomial Potential fitting: A Demonstration for CH4 Using as Few as 100 Configurations.

(2019) Apurba Nandi et al.   Journal of Chemical Theory and Computation

A fragmented, permutationally invariant polynomial approach for potential energy surfaces of large molecules: Application to N-methyl acetamide

(2019) Chen Qu et al.   JOURNAL OF CHEMICAL PHYSICS

PhysNet: A Neural Network for Predicting Energies, Forces, Dipole Moments, and Partial Charges

(2019) Oliver T. Unke et al.   Journal of Chemical Theory and Computation

Anharmonic Rovibrational Partition Functions at High Temperatures: Tests of Reduced-Dimensional Models for Systems with up to Three Fluxional Modes

(2019) Ahren W. Jasper et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Permutationally Invariant Potential Energy Surfaces

(2018) Chen Qu et al.   Annual Review of Physical Chemistry

SchNet – A deep learning architecture for molecules and materials

(2018) K. T. Schütt et al.   JOURNAL OF CHEMICAL PHYSICS

Neural networks vs Gaussian process regression for representing potential energy surfaces: A comparative study of fit quality and vibrational spectrum accuracy

(2018) Aditya Kamath et al.   JOURNAL OF CHEMICAL PHYSICS

Ab Initio Potential Energy Surfaces and Quantum Dynamics for Polyatomic Bimolecular Reactions

(2018) Bina Fu et al.   Journal of Chemical Theory and Computation

Assessing Gaussian Process Regression and Permutationally Invariant Polynomial Approaches To Represent High-Dimensional Potential Energy Surfaces

(2018) Chen Qu et al.   Journal of Chemical Theory and Computation

Application of Clustering Algorithms to Partitioning Configuration Space in Fitting Reactive Potential Energy Surfaces

(2018) Yafu Guan et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Interpolation of intermolecular potentials using Gaussian processes

(2017) Elena Uteva et al.   JOURNAL OF CHEMICAL PHYSICS

Getting the Right Answers for the Right Reasons: Toward Predictive Molecular Simulations of Water with Many-Body Potential Energy Functions

(2016) Francesco Paesani   ACCOUNTS OF CHEMICAL RESEARCH

Potential energy surfaces from high fidelity fitting ofab initiopoints: the permutation invariant polynomial - neural network approach

(2016) Bin Jiang et al.   INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY

Communication: Fitting potential energy surfaces with fundamental invariant neural network

(2016) Kejie Shao et al.   JOURNAL OF CHEMICAL PHYSICS

Full-dimensional global potential energy surfaces describing abstraction and exchange for the H + H2S reaction

(2016) Dandan Lu et al.   JOURNAL OF CHEMICAL PHYSICS

Unimolecular dissociation dynamics of vibrationally activated CH3CHOO Criegee intermediates to OH radical products

(2016) Nathanael M. Kidwell et al.   Nature Chemistry

An ab initio potential energy surface for the formic acid dimer: zero-point energy, selected anharmonic fundamental energies, and ground-state tunneling splitting calculated in relaxed 1–4-mode subspaces

(2016) Chen Qu et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Constructing high-dimensional neural network potentials: A tutorial review

(2015) Jörg Behler   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Gaussian approximation potentials: A brief tutorial introduction

(2015) Albert P. Bartók et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Communication: An accurate full 15 dimensional permutationally invariant potential energy surface for the OH + CH4 → H2O + CH3 reaction

(2015) Jun Li et al.   JOURNAL OF CHEMICAL PHYSICS

The Combined Fragmentation and Systematic Molecular Fragmentation Methods

(2014) Michael A. Collins et al.   ACCOUNTS OF CHEMICAL RESEARCH

Generalized Energy-Based Fragmentation Approach and Its Applications to Macromolecules and Molecular Aggregates

(2014) Shuhua Li et al.   ACCOUNTS OF CHEMICAL RESEARCH

Fragment Quantum Mechanical Calculation of Proteins and Its Applications

(2014) Xiao He et al.   ACCOUNTS OF CHEMICAL RESEARCH

Neural network-based approaches for building high dimensional and quantum dynamics-friendly potential energy surfaces

(2014) Sergei Manzhos et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

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

(2013) Jun Li et al.   JOURNAL OF CHEMICAL PHYSICS

Permutation invariant polynomial neural network approach to fitting potential energy surfaces

(2013) Bin Jiang et al.   JOURNAL OF CHEMICAL PHYSICS

On representing chemical environments

(2013) Albert P. Bartók et al.   PHYSICAL REVIEW B

High-dimensional neural network potentials for metal surfaces: A prototype study for copper

(2012) Nongnuch Artrith et al.   PHYSICAL REVIEW B

Atom-centered symmetry functions for constructing high-dimensional neural network potentials

(2011) Jörg Behler   JOURNAL OF CHEMICAL PHYSICS

High-dimensional ab initio potential energy surfaces for reaction dynamics calculations

(2011) Joel M. Bowman et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Neural network potential-energy surfaces in chemistry: a tool for large-scale simulations

(2011) Jörg Behler   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Potential Energy Surfaces Fitted by Artificial Neural Networks

(2010) Chris M. Handley et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Ab-Initio-Based Potential Energy Surfaces for Complex Molecules and Molecular Complexes

(2010) J. M. Bowman et al.   Journal of Physical Chemistry Letters

Gaussian Approximation Potentials: The Accuracy of Quantum Mechanics, without the Electrons

(2010) Albert P. Bartók et al.   PHYSICAL REVIEW LETTERS

Permutationally invariant potential energy surfaces in high dimensionality

(2009) Bastiaan J. Braams et al.   INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY

Simultaneous fitting of a potential-energy surface and its corresponding force fields using feedforward neural networks

(2009) A. Pukrittayakamee et al.   JOURNAL OF CHEMICAL PHYSICS

Permutationally Invariant Polynomial Basis for Molecular Energy Surface Fitting via Monomial Symmetrization

(2009) Zhen Xie et al.   Journal of Chemical Theory and Computation

Ensemble of Transition State Structures for the Cis−Trans Isomerization ofN-Methylacetamide

(2009) Yves A. Mantz et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Full-dimensional quantum calculations of ground-state tunneling splitting of malonaldehyde using an accurate ab initio potential energy surface

(2008) Yimin Wang et al.   JOURNAL OF CHEMICAL PHYSICS

“Roaming” Dynamics in CH3CHO Photodissociation Revealed on a Global Potential Energy Surface†

(2008) Benjamin C. Shepler et al.   JOURNAL OF PHYSICAL CHEMISTRY A