Comparison of permutationally invariant polynomials, neural networks, and Gaussian approximation potentials in representing water interactions through many-body expansions
出版年份 2018 全文链接
标题
Comparison of permutationally invariant polynomials, neural networks, and Gaussian approximation potentials in representing water interactions through many-body expansions
作者
关键词
-
出版物
JOURNAL OF CHEMICAL PHYSICS
Volume 148, Issue 24, Pages 241725
出版商
AIP Publishing
发表日期
2018-04-09
DOI
10.1063/1.5024577
参考文献
相关参考文献
注意：仅列出部分参考文献，下载原文获取全部文献信息。- 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
- Machine learning for the structure–energy–property landscapes of molecular crystals
- (2018) Félix Musil et al. Chemical Science
- The many-body expansion combined with neural networks
- (2017) Kun Yao et al. JOURNAL OF CHEMICAL PHYSICS
- Many-Body Interactions in Ice
- (2017) C. Huy Pham et al. Journal of Chemical Theory and Computation
- Molecular Origin of the Vibrational Structure of Ice Ih
- (2017) Daniel R. Moberg et al. Journal of Physical Chemistry Letters
- Monitoring Water Clusters “Melt” Through Vibrational Spectroscopy
- (2017) Sandra E. Brown et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Mapping and classifying molecules from a high-throughput structural database
- (2017) Sandip De et al. Journal of Cheminformatics
- Machine learning unifies the modeling of materials and molecules
- (2017) Albert P. Bartók et al. Science Advances
- 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
- Modeling Molecular Interactions in Water: From Pairwise to Many-Body Potential Energy Functions
- (2016) Gerardo Andrés Cisneros et al. CHEMICAL REVIEWS
- Atomistic water models: Aqueous thermodynamic properties from ambient to supercritical conditions
- (2016) I. Shvab et al. FLUID PHASE EQUILIBRIA
- On the accuracy of the MB-pol many-body potential for water: Interaction energies, vibrational frequencies, and classical thermodynamic and dynamical properties from clusters to liquid water and ice
- (2016) Sandeep K. Reddy et al. JOURNAL OF CHEMICAL PHYSICS
- Exploring Electrostatic Effects on the Hydrogen Bond Network of Liquid Water through Many-Body Molecular Dynamics
- (2016) Shelby C. Straight et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Nuclear Quantum Effects in Water at the Triple Point: Using Theory as a Link Between Experiments
- (2016) Bingqing Cheng et al. Journal of Physical Chemistry Letters
- Dissecting the Molecular Structure of the Air/Water Interface from Quantum Simulations of the Sum-Frequency Generation Spectrum
- (2016) Gregory R. Medders et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Comparing molecules and solids across structural and alchemical space
- (2016) Sandip De et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- How van der Waals interactions determine the unique properties of water
- (2016) Tobias Morawietz et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
- Structure and torsional dynamics of the water octamer from THz laser spectroscopy near 215 μm
- (2016) William T. S. Cole et al. SCIENCE
- Concerted hydrogen-bond breaking by quantum tunneling in the water hexamer prism
- (2016) J. O. Richardson et al. SCIENCE
- 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
- On the representation of many-body interactions in water
- (2015) Gregory R. Medders et al. JOURNAL OF CHEMICAL PHYSICS
- Infrared and Raman Spectroscopy of Liquid Water through “First-Principles” Many-Body Molecular Dynamics
- (2015) Gregory R. Medders et al. Journal of Chemical Theory and Computation
- Development of a “First-Principles” Water Potential with Flexible Monomers. III. Liquid Phase Properties
- (2014) Gregory R. Medders et al. Journal of Chemical Theory and Computation
- Development of a “First Principles” Water Potential with Flexible Monomers. II: Trimer Potential Energy Surface, Third Virial Coefficient, and Small Clusters
- (2014) Volodymyr Babin et al. Journal of Chemical Theory and Computation
- A Critical Assessment of Two-Body and Three-Body Interactions in Water
- (2013) Gregory R. Medders et al. Journal of Chemical Theory and Computation
- Demonstrating the Transferability and the Descriptive Power of Sketch-Map
- (2013) Michele Ceriotti et al. Journal of Chemical Theory and Computation
- Development of a “First Principles” Water Potential with Flexible Monomers: Dimer Potential Energy Surface, VRT Spectrum, and Second Virial Coefficient
- (2013) Volodymyr Babin et al. Journal of Chemical Theory and Computation
- Systematic Improvement of a Classical Molecular Model of Water
- (2013) Lee-Ping Wang et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Machine-learning approach for one- and two-body corrections to density functional theory: Applications to molecular and condensed water
- (2013) Albert P. Bartók et al. PHYSICAL REVIEW B
- On representing chemical environments
- (2013) Albert P. Bartók et al. PHYSICAL REVIEW B
- Toward a Universal Water Model: First Principles Simulations from the Dimer to the Liquid Phase
- (2012) Volodymyr Babin et al. Journal of Physical Chemistry Letters
- Flexible, ab initio potential, and dipole moment surfaces for water. I. Tests and applications for clusters up to the 22-mer
- (2011) Yimin Wang et al. JOURNAL OF CHEMICAL PHYSICS
- Interaction energies of large clusters from many-body expansion
- (2011) Urszula Góra et al. JOURNAL OF CHEMICAL PHYSICS
- Atom-centered symmetry functions for constructing high-dimensional neural network potentials
- (2011) Jörg Behler JOURNAL OF CHEMICAL PHYSICS
- Benchmark Structures and Binding Energies of Small Water Clusters with Anharmonicity Corrections
- (2011) Berhane Temelso et al. JOURNAL OF PHYSICAL CHEMISTRY A
- A Refined MS-EVB Model for Proton Transport in Aqueous Environments
- (2011) Kyoyeon Park et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Simulating water with rigid non-polarizable models: a general perspective
- (2011) Carlos Vega et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Simplifying the representation of complex free-energy landscapes using sketch-map
- (2011) Michele Ceriotti et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
- Preliminary observations on a new water-water potential
- (2010) U. Niesar et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- 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
- Competing quantum effects in the dynamics of a flexible water model
- (2009) Scott Habershon 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
- CCSD(T) Complete Basis Set Limit Relative Energies for Low-Lying Water Hexamer Structures
- (2009) Desiree M. Bates et al. JOURNAL OF PHYSICAL CHEMISTRY A
- CUR matrix decompositions for improved data analysis
- (2009) Michael W. Mahoney et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
- The vibrational proton potential in bulk liquid water and ice
- (2008) C. J. Burnham et al. JOURNAL OF CHEMICAL PHYSICS
- Systematically convergent basis sets for explicitly correlated wavefunctions: The atoms H, He, B–Ne, and Al–Ar
- (2008) Kirk A. Peterson et al. JOURNAL OF CHEMICAL PHYSICS
- Development of transferable interaction potentials for water. V. Extension of the flexible, polarizable, Thole-type model potential (TTM3-F, v. 3.0) to describe the vibrational spectra of water clusters and liquid water
- (2008) George S. Fanourgakis et al. JOURNAL OF CHEMICAL PHYSICS
- Determination of Alkali and Halide Monovalent Ion Parameters for Use in Explicitly Solvated Biomolecular Simulations
- (2008) In Suk Joung et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Water as an Active Constituent in Cell Biology
- (2007) Philip Ball CHEMICAL REVIEWS
Discover Peeref hubs
Discuss science. Find collaborators. Network.
Join a conversationBecome a Peeref-certified reviewer
The Peeref Institute provides free reviewer training that teaches the core competencies of the academic peer review process.
Get Started