A transferable artificial neural network model for atomic forces in nanoparticles

An algorithm to use higher order invariants for modelling potential energy surface of nanoclusters

(2018) Shweta Jindal et al.   CHEMICAL PHYSICS LETTERS

A reactive, scalable, and transferable model for molecular energies from a neural network approach based on local information

(2018) Oliver T. Unke et al.   JOURNAL OF CHEMICAL PHYSICS

wACSF—Weighted atom-centered symmetry functions as descriptors in machine learning potentials

(2018) M. Gastegger et al.   JOURNAL OF CHEMICAL PHYSICS

Correlation of structure with UV-visible spectra by varying SH composition in Au-SH nanoclusters

(2018) Siva Chiriki et al.   JOURNAL OF CHEMICAL PHYSICS

Spherical harmonics based descriptor for neural network potentials: Structure and dynamics of Au147 nanocluster

(2017) Shweta Jindal et al.   JOURNAL OF CHEMICAL PHYSICS

Internal force corrections with machine learning for quantum mechanics/molecular mechanics simulations

(2017) Jingheng Wu et al.   JOURNAL OF CHEMICAL PHYSICS

Neural network potentials for dynamics and thermodynamics of gold nanoparticles

(2017) Siva Chiriki et al.   JOURNAL OF CHEMICAL PHYSICS

c-T phase diagram and Landau free energies of (AgAu)55 nanoalloy via neural-network molecular dynamic simulations

(2017) Siva Chiriki et al.   JOURNAL OF CHEMICAL PHYSICS

Quantum-chemical insights from deep tensor neural networks

(2017) Kristof T. Schütt et al.   Nature Communications

Machine learning of accurate energy-conserving molecular force fields

(2017) Stefan Chmiela et al.   Science Advances

Modeling of DFT quality neural network potential for sodium clusters: Application to melting of sodium clusters (Na 20 to Na 40 )

(2016) Siva Chiriki et al.   CHEMICAL PHYSICS LETTERS

Machine Learning Force Fields: Construction, Validation, and Outlook

(2016) V. Botu et al.   Journal of Physical Chemistry C

Controlling Structural Transitions in AuAg Nanoparticles through Precise Compositional Design

(2016) Anna L. Gould et al.   Journal of Physical Chemistry Letters

Constructing high-dimensional neural network potentials: A tutorial review

(2015) Jörg Behler   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Spectral neighbor analysis method for automated generation of quantum-accurate interatomic potentials

(2015) A.P. Thompson et al.   JOURNAL OF COMPUTATIONAL PHYSICS

Influence of Composition and Chemical Arrangement on the Kinetic Stability of 147-Atom Au–Ag Bimetallic Nanoclusters

(2015) Anna L. Gould et al.   Journal of Physical Chemistry C

Learning scheme to predict atomic forces and accelerate materials simulations

(2015) V. Botu et al.   PHYSICAL REVIEW B

Molecular Dynamics with On-the-Fly Machine Learning of Quantum-Mechanical Forces

(2015) Zhenwei Li et al.   PHYSICAL REVIEW LETTERS

Unraveling structures of protection ligands on gold nanoparticle Au68(SH)32

(2015) W. W. Xu et al.   Science Advances

Adaptive machine learning framework to accelerateab initiomolecular dynamics

(2014) Venkatesh Botu et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Nanothermodynamics of metal nanoparticles

(2014) Zhen Hua Li et al.   Chemical Science

Permutation invariant polynomial neural network approach to fitting potential energy surfaces

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

Effect of Alloying on the Optical Properties of Ag–Au Nanoparticles

(2013) Xóchitl López Lozano et al.   Journal of Physical Chemistry C

On representing chemical environments

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

Neural network potentials for metals and oxides - First applications to copper clusters at zinc oxide

(2012) Nongnuch Artrith et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

Finding Density Functionals with Machine Learning

(2012) John C. Snyder et al.   PHYSICAL REVIEW LETTERS

Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning

(2012) Matthias Rupp et al.   PHYSICAL REVIEW LETTERS

High-dimensional neural-network potentials for multicomponent systems: Applications to zinc oxide

(2011) Nongnuch Artrith et al.   PHYSICAL REVIEW B

Potential Energy Surfaces Fitted by Artificial Neural Networks

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

Connections between the energy functional and interaction potentials for materials simulations

(2009) Christopher D. Taylor   PHYSICAL REVIEW B

Fluxionality of gold nanoparticles investigated by Born-Oppenheimer molecular dynamics

(2009) Angelo Vargas et al.   PHYSICAL REVIEW B