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Interatomic potentials learned using machine learning methods have been successfully applied to atomistic simulations. However, accurate models require large training datasets, while generating reference calculations is computationally…

Machine Learning · Computer Science 2024-01-23 John Falk , Luigi Bonati , Pietro Novelli , Michele Parrinello , Massimiliano Pontil

Current Deep Learning approaches have been very successful using convolutional neural networks (CNN) trained on large graphical processing units (GPU)-based computers. Three limitations of this approach are: 1) they are based on a simple…

Neural and Evolutionary Computing · Computer Science 2017-07-17 Thomas E. Potok , Catherine Schuman , Steven R. Young , Robert M. Patton , Federico Spedalieri , Jeremy Liu , Ke-Thia Yao , Garrett Rose , Gangotree Chakma

Machine learning is employed to build an energy density functional for self-bound nuclear systems for the first time. By learning the kinetic energy as a functional of the nucleon density alone, a robust and accurate orbital-free density…

Nuclear Theory · Physics 2022-03-21 X. H. Wu , Z. X. Ren , P. W. Zhao

Neural network potentials (NNPs) enable large-scale molecular dynamics (MD) simulations of systems containing >10,000 atoms with the accuracy comparable to ab initio methods and play a crucial role in material studies. Although NNPs are…

Predicting the structure of multi-protein complexes is a grand challenge in biochemistry, with major implications for basic science and drug discovery. Computational structure prediction methods generally leverage pre-defined structural…

Biomolecules · Quantitative Biology 2021-01-26 Stephan Eismann , Raphael J. L. Townshend , Nathaniel Thomas , Milind Jagota , Bowen Jing , Ron O. Dror

Machine learning methods and uncertainty quantification have been gaining interest throughout the last several years in low-energy nuclear physics. In particular, Gaussian processes and Bayesian Neural Networks have increasingly been…

Nuclear Theory · Physics 2022-07-27 A. E. Lovell , A. T. Mohan , T. M. Sprouse , M. R. Mumpower

Accurately calibrated effective field theories are used to compute atomic parity non-conserving (APNC) observables. Although accurately calibrated, these effective field theories predict a large spread in the neutron skin of heavy nuclei.…

Nuclear Theory · Physics 2010-12-23 Tapas Sil , M. Centelles , X. Vinas , J. Piekarewicz

Applications of neural networks to condensed matter physics are becoming popular and beginning to be well accepted. Obtaining and representing the ground and excited state wave functions are examples of such applications. Another…

Disordered Systems and Neural Networks · Physics 2019-12-30 Tomi Ohtsuki , Tomohiro Mano

A Kohn-Sham scheme based multi-task neural network is elaborated for the supervised learning of nuclear shell evolution. The training set is composed of the single-particle wave functions and occupation probabilities of 320 nuclei,…

Nuclear Theory · Physics 2023-11-23 Zu-Xing Yang , Xiao-Hua Fan , Zhi-Pan Li , Haozhao Liang

Neural networks are computing models that have been leading progress in Machine Learning (ML) and Artificial Intelligence (AI) applications. In parallel, the first small scale quantum computing devices have become available in recent years,…

Quantum Physics · Physics 2021-05-21 Stefano Mangini , Francesco Tacchino , Dario Gerace , Daniele Bajoni , Chiara Macchiavello

Constructing the outer crust of the neutron stars requires the knowledge of the Binding Energy (BE) of the atomic nuclei. Although the BE of a lot of the nuclei is experimentally determined and can be obtained from the AME data table, for…

Computational Physics · Physics 2022-04-21 Murarka Utsav Anil , Kinjal Banerjee , Tuhin Malik , Constança Providência

We present a novel approach to modeling the ground state mass of atomic nuclei based directly on a probabilistic neural network constrained by relevant physics. Our Physically Interpretable Machine Learning (PIML) approach incorporates…

Nuclear Theory · Physics 2022-08-17 M. R. Mumpower , T. M. Sprouse , A. E. Lovell , A. T. Mohan

We show that deep convolutional neural networks (CNN) can massively outperform traditional densely-connected neural networks (both deep or shallow) in predicting eigenvalue problems in mechanics. In this sense, we strike out in a new…

Computational Physics · Physics 2018-07-19 David Finol , Yan Lu , Vijay Mahadevan , Ankit Srivastava

A microscopic description of the interaction of atomic nuclei with external electroweak probes is required for elucidating aspects of short-range nuclear dynamics and for the correct interpretation of neutrino oscillation experiments.…

Machine Learning (ML) has the potential to accelerate discovery of new materials and shed light on useful properties of existing materials. A key difficulty when applying ML in Materials Science is that experimental datasets of material…

We present a simple, yet general, end-to-end deep neural network representation of the potential energy surface for atomic and molecular systems. This methodology, which we call Deep Potential, is "first-principle" based, in the sense that…

Computational Physics · Physics 2020-07-20 Jiequn Han , Linfeng Zhang , Roberto Car , Weinan E

We analyse and compare various empirical models of wall pressure spectra beneath turbulent boundary layers and propose an alternative machine learning approach using Artificial Neural Networks (ANN). The analysis and the training of the ANN…

Fluid Dynamics · Physics 2022-03-14 J. Dominique , J. Van den Berghe , C. Schram , M. A. Mendez

Advanced atomic magnetometers have made it possible to acquire nuclear magnetic resonance spectra in zero to ultralow magnetic fields. This regime carries the benefit of compact, low-cost instrumentation with reduced spin relaxation effects…

Quantum Physics · Physics 2026-04-10 Justin E. Elenewski , Christina M. Camara , Amir Kalev

ANN (Artificial Neural Networks) modeling methodology was adopted for predicting mechanical properties of aluminum cast composite materials. For this purpose aluminum alloy were developed using conventional foundry method. The composite…

Materials Science · Physics 2016-06-01 Muhammad Hayat Jokhio , Muhammad Ibrahim Panhwer , Mukhtiar Ali Unar

Quantum sensors leverage matter's quantum properties to enable measurements with unprecedented spatial and spectral resolution. Among these sensors, those utilizing nitrogen-vacancy (NV) centers in diamond offer the distinct advantage of…