scholarly journals Insights into aqueous solvation of atmospheric gases from molecular simulations with machine learning-based many-body potentials

2020 ◽  
Author(s):  
Andreas W. Goetz ◽  
Vinícius Wilian D. Cruzeiro ◽  
Ronak Roy
Keyword(s):  
Machine Learning ◽  
Molecular Simulations ◽  
Atmospheric Gases ◽  
Many Body ◽  
Aqueous Solvation

scholarly journals A transferable active-learning strategy for reactive molecular force fields

2021 ◽  
Author(s):  
Tom Young ◽  
Tristan Johnston-Wood ◽  
Volker L. Deringer ◽  
Fernanda Duarte
Keyword(s):  
Machine Learning ◽  
Active Learning ◽  
Learning Strategy ◽  
Force Fields ◽  
Molecular Simulations ◽  
Quantum Mechanical ◽  
Interatomic Potentials ◽  
Molecular Force ◽  
High Level ◽  
Active Learning Strategy

Predictive molecular simulations require fast, accurate and reactive interatomic potentials. Machine learning offers a promising approach to construct such potentials by fitting energies and forces to high-level quantum-mechanical data, but...

scholarly journals Machine learning outperforms thermodynamics in measuring how well a many-body system learns a drive

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Weishun Zhong ◽  
Jacob M. Gold ◽  
Sarah Marzen ◽  
Jeremy L. England ◽  
Nicole Yunger Halpern
Keyword(s):  
Machine Learning ◽  
Novelty Detection ◽  
Representation Learning ◽  
Many Body ◽  
Discrimination Ability ◽  
Machine Learning Model ◽  
Systems Learning ◽  
Statistical Mechanical ◽  
Far From Equilibrium ◽  
Many Body Systems

AbstractDiverse many-body systems, from soap bubbles to suspensions to polymers, learn and remember patterns in the drives that push them far from equilibrium. This learning may be leveraged for computation, memory, and engineering. Until now, many-body learning has been detected with thermodynamic properties, such as work absorption and strain. We progress beyond these macroscopic properties first defined for equilibrium contexts: We quantify statistical mechanical learning using representation learning, a machine-learning model in which information squeezes through a bottleneck. By calculating properties of the bottleneck, we measure four facets of many-body systems’ learning: classification ability, memory capacity, discrimination ability, and novelty detection. Numerical simulations of a classical spin glass illustrate our technique. This toolkit exposes self-organization that eludes detection by thermodynamic measures: Our toolkit more reliably and more precisely detects and quantifies learning by matter while providing a unifying framework for many-body learning.

Machine learning prediction of interaction energies in rigid water clusters

2018 ◽  
Vol 20 (35) ◽  
pp. 22987-22996 ◽  
Author(s):  
Samik Bose ◽  
Diksha Dhawan ◽  
Sutanu Nandi ◽  
Ram Rup Sarkar ◽  
Debashree Ghosh
Keyword(s):  
Machine Learning ◽  
Support Vector Regression ◽  
Water Clusters ◽  
High Accuracy ◽  
Support Vector ◽  
Interaction Energies ◽  
Many Body ◽  
New Machine

A new machine learning based approach combining support vector regression (SVR) and many body expansion (MBE) that can predict the interaction energies of water clusters with high accuracy (for decamers: 2.78% of QM estimates).

Machine learning interatomic potential developed for molecular simulations on thermal properties of β-Ga2O3

2020 ◽  
Vol 153 (14) ◽  
pp. 144501 ◽  
Author(s):  
Yuan-Bin Liu ◽  
Jia-Yue Yang ◽  
Gong-Ming Xin ◽  
Lin-Hua Liu ◽  
Gábor Csányi ◽  
...  
Keyword(s):  
Machine Learning ◽  
Thermal Properties ◽  
Interatomic Potential ◽  
Molecular Simulations
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