scholarly journals Machine-learning-based many-body energy analysis of argon clusters: Fit for size?

2022 ◽  
Vol 552 ◽  
pp. 111347
Author(s):  
Mozhdeh Shiranirad ◽  
Christian J. Burnham ◽  
Niall J. English
Author(s):  
Kristina M. Herman ◽  
Joseph P. Heindel ◽  
Sotiris S. Xantheas

We report a Many Body Energy (MBE) analysis of aqueous ionic clusters containing kosmotropic and chaotropic anions and cations at the two opposite ends of the Hofmeister series to quantify how these ions alter the interaction between the water molecules in their immediate surroundings.


2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Weishun Zhong ◽  
Jacob M. Gold ◽  
Sarah Marzen ◽  
Jeremy L. England ◽  
Nicole Yunger Halpern

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.


2007 ◽  
Vol 45 (10) ◽  
pp. 939-951 ◽  
Author(s):  
Guangqiang Wu ◽  
Jie Fang ◽  
Yun Sheng

2018 ◽  
Vol 20 (35) ◽  
pp. 22987-22996 ◽  
Author(s):  
Samik Bose ◽  
Diksha Dhawan ◽  
Sutanu Nandi ◽  
Ram Rup Sarkar ◽  
Debashree Ghosh

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).


2021 ◽  
Author(s):  
Alessandro Caruso ◽  
Francesco Paesani

<div> <div> <div> <p>We present a new data-driven potential energy function (PEF) describing chloride–water interactions which is developed within the many-body-energy (MB-nrg) theoretical framework. Besides quantitatively reproducing low-order many-body energy contributions, the new MB-nrg PEF is able to correctly predict the interaction energies of small chloride–water clusters calculated at the coupled cluster level of theory. Importantly, classical and quantum molecular dynamics simulations of a single chloride ion in water demonstrate that the new MB-nrg PEF predicts X-ray spectra in close agreement with the experimental results. Comparisons with an popular empirical model and a polarizable PEF emphasize the importance of an accurate representation of short-range many-body effect while demonstrating that pairwise additive representations of chloride–water and water–water interactions are inadequate for correctly representing the hydration structure of chloride in both gas-phase clusters and solution. We believe that the analyses presented in this study provide additional evidence for the accuracy and predictive ability of the MB-nrg PEFs which can then enable more realistic simulations of ionic aqueous systems in different environments. </p> </div> </div> </div>


Author(s):  
Ian Convy ◽  
William Huggins ◽  
Haoran Liao ◽  
K Birgitta Whaley

Abstract Tensor networks have emerged as promising tools for machine learning, inspired by their widespread use as variational ansatze in quantum many-body physics. It is well known that the success of a given tensor network ansatz depends in part on how well it can reproduce the underlying entanglement structure of the target state, with different network designs favoring different scaling patterns. We demonstrate here how a related correlation analysis can be applied to tensor network machine learning, and explore whether classical data possess correlation scaling patterns similar to those found in quantum states which might indicate the best network to use for a given dataset. We utilize mutual information as measure of correlations in classical data, and show that it can serve as a lower-bound on the entanglement needed for a probabilistic tensor network classifier. We then develop a logistic regression algorithm to estimate the mutual information between bipartitions of data features, and verify its accuracy on a set of Gaussian distributions designed to mimic different correlation patterns. Using this algorithm, we characterize the scaling patterns in the MNIST and Tiny Images datasets, and find clear evidence of boundary-law scaling in the latter. This quantum-inspired classical analysis offers insight into the design of tensor networks which are best suited for specific learning tasks.


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