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Neural network (NN) interatomic potentials provide fast prediction of potential energy surfaces, closely matching the accuracy of the electronic structure methods used to produce the training data. However, NN predictions are only reliable…

Machine Learning · Computer Science 2021-08-31 Daniel Schwalbe-Koda , Aik Rui Tan , Rafael Gómez-Bombarelli

We investigate how neural networks (NNs) understand physics using 1D quantum mechanics. After training an NN to accurately predict energy eigenvalues from potentials, we used it to confirm the NN's understanding of physics from four…

Computational Physics · Physics 2022-11-09 Kenzo Ogure

Deep neural networks (DNNs) have been used to successfully predict molecular properties calculated based on the Kohn--Sham density functional theory (KS-DFT). Although this prediction is fast and accurate, we believe that a DNN model for…

Chemical Physics · Physics 2020-11-17 Masashi Tsubaki , Teruyasu Mizoguchi

In this work we explore the application of deep neural networks to the optimization of atomic layer deposition processes based on thickness values obtained at different points of an ALD reactor. We introduce a dataset designed to train…

Machine Learning · Computer Science 2024-06-19 Angel Yanguas-Gil , Jeffrey W. Elam

Quantum computing is a new computational paradigm that promises applications in several fields, including machine learning. In the last decade, deep learning, and in particular Convolutional neural networks (CNN), have become essential for…

Quantum Physics · Physics 2021-06-14 Iordanis Kerenidis , Jonas Landman , Anupam Prakash

Graph neural networks (GNN) have been shown to provide substantial performance improvements for atomistic material representation and modeling compared with descriptor-based machine learning models. While most existing GNN models for…

Materials Science · Physics 2022-04-08 Kamal Choudhary , Brian DeCost

Artificial neural networks (NNs) are one of the most frequently used machine learning approaches to construct interatomic potentials and enable efficient large-scale atomistic simulations with almost ab initio accuracy. However, the…

Computational Physics · Physics 2021-10-05 Viktor Zaverkin , David Holzmüller , Ingo Steinwart , Johannes Kästner

In this work, we use the artificial neural network (ANN) method to study and predict the distribution of strong coupling constants by fitting the existing data. Our approach takes advantage of the ability of ANN to learn complex nonlinear…

High Energy Physics - Phenomenology · Physics 2023-06-12 Xiao-Yun Wang , Chen Dong , Quanjin Wang

Atomic physics techniques for the determination of ground-state properties of radioactive isotopes are very sensitive and provide accurate masses, binding energies, Q-values, charge radii, spins, and electromagnetic moments. Many fields in…

Atomic Physics · Physics 2015-06-11 Klaus Blaum , Jens Dilling , Wilfried Nörtershäuser

In this paper, we demonstrate the expressibility of artificial neural networks (ANNs) in quantum many-body physics by showing that a feed-forward neural network with a small number of hidden layers can be trained to approximate with high…

Strongly Correlated Electrons · Physics 2018-01-17 Zi Cai , Jinguo Liu

Advances in statistical learning theory present the opportunity to develop statistical models of quantum many-body systems exhibiting remarkable predictive power. The potential of such ``theory-thin'' approaches is illustrated with the…

Nuclear Theory · Physics 2008-11-26 John W. Clark , Haochen Li

Statistical modeling of nuclear data using artificial neural networks (ANNs) and, more recently, support vector machines (SVMs), is providing novel approaches to systematics that are complementary to phenomenological and semi-microscopic…

Nuclear Theory · Physics 2009-09-29 N. Costiris , E. Mavrommatis , K. A. Gernoth , J. W. Clark

Besides their intrinsic nuclear-structure value, nuclear mass models are essential for astrophysical applications, such as r-process nucleosynthesis and neutron-star structure. To overcome the intrinsic limitations of existing…

Nuclear Theory · Physics 2016-01-25 R. Utama , J. Piekarewicz , H. B. Prosper

Ab-initio calculations of nuclear masses, the binding energy and the $\alpha$ decay half-lives are intractable for heavy nucleus, because of the curse of dimensionality in many body quantum simulations as proton number($\mathrm{N}$) and…

Nuclear Theory · Physics 2022-06-29 Chen-Qi Li , Chao-Nan Tong , Hong-Jing Du , Long-Gang Pang

Artificial neural network (ANN) potentials enable highly accurate atomistic simulations of complex materials at unprecedented scales. Despite their promise, training ANN potentials to represent intricate potential energy surfaces (PES) with…

Disordered Systems and Neural Networks · Physics 2025-11-11 In Won Yeu , Annika Stuke , Jon L. pez-Zorrilla , James M. Stevenson , David R. Reichman , Richard A. Friesner , Alexander Urban , Nongnuch Artrith

Most chemical processes, such as distillation, absorption, extraction, and catalytic reactions, are extremely complex processes that are affected by multiple factors. The relationships between their input variables and output variables are…

Systems and Control · Electrical Eng. & Systems 2021-10-19 Li Sun , Fei Liang , Wutai Cui

Deep artificial neural networks are powerful tools with many possible applications in nanophotonics. Here, we demonstrate how a deep neural network can be used as a fast, general purpose predictor of the full near-field and far-field…

Computational Physics · Physics 2020-01-28 Peter R. Wiecha , Otto L. Muskens

Metasurfaces have shown promising potentials in shaping optical wavefronts while remaining compact compared to bulky geometric optics devices. Design of meta-atoms, the fundamental building blocks of metasurfaces, relies on trial-and-error…

Artificial neural networks (ANNs) are essential tools in machine learning that have drawn increasing attention in neuroscience. Besides offering powerful techniques for data analysis, ANNs provide a new approach for neuroscientists to build…

Neurons and Cognition · Quantitative Biology 2020-09-25 Guangyu Robert Yang , Xiao-Jing Wang

Machine learning techniques have proven to be effective in addressing the structure of atomic nuclei. Physics$-$Informed Neural Networks (PINNs) are a promising machine learning technique suitable for solving integro-differential problems…

Computational Physics · Physics 2026-02-13 Lorenzo Brevi , Antonio Mandarino , Carlo Barbieri , Enrico Prati