Machine learning dynamic correlation in chemical kinetics

Kim, Changhae Andrew; Ricke, Nathan D.; Van Voorhis, Troy

doi:10.1063/5.0065874

Title: Machine learning dynamic correlation in chemical kinetics

Authors:

^[1]; Ricke, Nathan D. ^[1];

^[1]

Department of Chemistry, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA

Publication Date:: 2021-10-14

Sponsoring Org.:: USDOE

OSTI Identifier:: 1825547

Grant/Contract Number:: FG02-07ER46474

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Journal of Chemical Physics

Additional Journal Information:: Journal Name: Journal of Chemical Physics Journal Volume: 155 Journal Issue: 14; Journal ID: ISSN 0021-9606

Publisher:: American Institute of Physics

Country of Publication:: United States

Language:: English

Citation Formats


                    Kim, Changhae Andrew, Ricke, Nathan D., and Van Voorhis, Troy. Machine learning dynamic correlation in chemical kinetics.  United States: N. p., 2021. 
Web.  doi:10.1063/5.0065874.

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                    Kim, Changhae Andrew, Ricke, Nathan D., & Van Voorhis, Troy. Machine learning dynamic correlation in chemical kinetics.  United States.  https://doi.org/10.1063/5.0065874

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                    Kim, Changhae Andrew, Ricke, Nathan D., and Van Voorhis, Troy. Thu .  
"Machine learning dynamic correlation in chemical kinetics".  United States.  https://doi.org/10.1063/5.0065874.

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@article{osti_1825547,

  title        = {Machine learning dynamic correlation in chemical kinetics},

  author       = {Kim, Changhae Andrew and Ricke, Nathan D. and Van Voorhis, Troy},

  abstractNote = {},

  doi          = {10.1063/5.0065874},

  journal      = {Journal of Chemical Physics},

  number       = 14,

  volume       = 155,

  place        = {United States},

  year         = {2021},

  month        = {10}

}

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Title: Machine learning dynamic correlation in chemical kinetics

Citation Formats

Spatial heterogeneity and anomalous kinetics: emergent patterns in diffusion-limited predatory-prey interaction journal, January 1995

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Machine learning of molecular electronic properties in chemical compound space journal, September 2013

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Learning from the Harvard Clean Energy Project: The Use of Neural Networks to Accelerate Materials Discovery journal, September 2015

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Hidden physics models: Machine learning of nonlinear partial differential equations journal, March 2018

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Analytical Note on Certain Rhythmic Relations in Organic Systems journal, June 1920

A Polyalgorithm for the Numerical Solution of Ordinary Differential Equations journal, March 1975

Hybrid method for the chemical master equation journal, November 2007

Generalized Neural-Network Representation of High-Dimensional Potential-Energy Surfaces journal, April 2007

A closure scheme for chemical master equations journal, August 2013

Approximating discrete probability distributions with dependence trees journal, May 1968

An extension of the moment closure method journal, September 2003

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Synchronization and spatiotemporal self‐organization in the NO+CO reaction on Pt(100). I. Unsynchronized oscillations on the 1×1 substrate journal, June 1994

Bypassing the Kohn-Sham equations with machine learning journal, October 2017

On the Use of the Normal Approximation in the Treatment of Stochastic Processes journal, July 1957

Effective degree network disease models journal, February 2010

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Beyond mean-field approximations for accurate and computationally efficient models of on-lattice chemical kinetics journal, July 2017

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Phase transitions and oscillations in a lattice prey-predator model journal, April 2001

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Multiplicative Moments and Measures of Persistence in Ecology journal, July 2000

Kinetic oscillations in the NO + CO reaction on Pt(100): Experiments and mathematical modeling journal, August 1991

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Contribution to the Theory of Periodic Reactions journal, March 1910

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Fractal Reaction Kinetics journal, September 1988

A general method for numerically simulating the stochastic time evolution of coupled chemical reactions journal, December 1976

Spatial heterogeneity and anomalous kinetics: emergent patterns in diffusion-limited predatory-prey interaction
journal, January 1995

Statistical Mechanics of Population: The Lattice Lotka-Volterra Model
journal, December 1992

Deep architectures for protein contact map prediction
journal, July 2012

Predicting protein residue–residue contacts using deep networks and boosting
journal, October 2012

Towards exact molecular dynamics simulations with machine-learned force fields
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journal, January 2006

Building and refining a knowledge base for synthetic organic chemistry via the methodology of inductive and deductive machine learning
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VODE: A Variable-Coefficient ODE Solver
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Comparison of different moment-closure approximations for stochastic chemical kinetics
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Oscillatory dynamics in low-dimensional supports: A lattice Lotka–Volterra model
journal, May 1999

Adaptive networks: Coevolution of disease and topology
journal, September 2010

Investigation of External Quantum Efficiency Roll-Off in OLEDs Using the Mean-Field Steady-State Kinetic Model
journal, June 2020

Approximate accelerated stochastic simulation of chemically reacting systems
journal, July 2001

Optimal approximation of discrete probability distribution with kth-order dependency and its application to combining multiple classifiers
journal, June 1997

Phase Transitions and Spatio-Temporal Fluctuations in Stochastic Lattice Lotka–Volterra Models
journal, June 2006

Finding Density Functionals with Machine Learning
journal, June 2012

Pair and triplet approximation of a spatial lattice population model with multiscale dispersal using Markov chains for estimating spatial autocorrelation
journal, June 2011

SPINE X: Improving protein secondary structure prediction by multistep learning coupled with prediction of solvent accessible surface area and backbone torsion angles
journal, November 2011

Machine learning of molecular electronic properties in chemical compound space
journal, September 2013

Learning moment closure in reaction-diffusion systems with spatial dynamic Boltzmann distributions
journal, June 2019

Transferable Machine-Learning Model of the Electron Density
journal, December 2018

Fractal kinetics and surface reactions
journal, March 1998

An overview of spatial microscopic and accelerated kinetic Monte Carlo methods
journal, February 2007

Learning from the Harvard Clean Energy Project: The Use of Neural Networks to Accelerate Materials Discovery
journal, September 2015

Understanding machine-learned density functionals: Understanding Machine-Learned Density Functionals
journal, November 2015

Kinetic phase transitions in a surface-reaction model: Mean-field theory
journal, November 1986

SUNDIALS: Suite of nonlinear and differential/algebraic equation solvers
journal, September 2005

Bifurcation analysis of the three‐variable model for the NO+CO reaction on Pt surfaces
journal, April 1992

Nonequilibrium phase transition in a lattice prey–predator system
journal, February 2000

Correlation models for childhood epidemics
journal, August 1997

Structure-Based Classification of Chemical Reactions without Assignment of Reaction Centers
journal, October 2005

Hidden physics models: Machine learning of nonlinear partial differential equations
journal, March 2018

Oscillatory Kinetics in Heterogeneous Catalysis
journal, May 1995

Mass fluctuation kinetics: Capturing stochastic effects in systems of chemical reactions through coupled mean-variance computations
journal, January 2007

Analytical Note on Certain Rhythmic Relations in Organic Systems
journal, June 1920

A Polyalgorithm for the Numerical Solution of Ordinary Differential Equations
journal, March 1975

Hybrid method for the chemical master equation
journal, November 2007

Generalized Neural-Network Representation of High-Dimensional Potential-Energy Surfaces
journal, April 2007

A closure scheme for chemical master equations
journal, August 2013

Approximating discrete probability distributions with dependence trees
journal, May 1968

An extension of the moment closure method
journal, September 2003

Oscillations and dynamics in a two-dimensional prey-predator system
journal, December 2002

Synchronization and spatiotemporal self‐organization in the NO+CO reaction on Pt(100). I. Unsynchronized oscillations on the 1×1 substrate
journal, June 1994

Bypassing the Kohn-Sham equations with machine learning
journal, October 2017

On the Use of the Normal Approximation in the Treatment of Stochastic Processes
journal, July 1957

Effective degree network disease models
journal, February 2010

Mean field treatment of heterogeneous steady state kinetics
journal, October 2017

Beyond mean-field approximations for accurate and computationally efficient models of on-lattice chemical kinetics
journal, July 2017

Assessment and Validation of Machine Learning Methods for Predicting Molecular Atomization Energies
journal, July 2013

Phase transitions and oscillations in a lattice prey-predator model
journal, April 2001

Learning dynamic Boltzmann distributions as reduced models of spatial chemical kinetics
journal, July 2018

Multiplicative Moments and Measures of Persistence in Ecology
journal, July 2000

Kinetic oscillations in the NO + CO reaction on Pt(100): Experiments and mathematical modeling
journal, August 1991

A generalized-constraint neural network model: Associating partially known relationships for nonlinear regressions☆
journal, May 2009

Contribution to the Theory of Periodic Reactions
journal, March 1910

Sparse representation for a potential energy surface
journal, July 2014

Fractal Reaction Kinetics
journal, September 1988

A general method for numerically simulating the stochastic time evolution of coupled chemical reactions
journal, December 1976