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Machine learning (ML) has emerged into formidable force for identifying hidden but pertinent patterns within a given data set with the objective of subsequent generation of automated predictive behavior. In the recent years, it is safe to…

Attempts to apply Neural Networks (NN) to a wide range of research problems have been ubiquitous and plentiful in recent literature. Particularly, the use of deep NNs for understanding complex physical and chemical phenomena has opened a…

Machine Learning · Computer Science 2021-12-01 Arijit Sehanobish , Hector H. Corzo , Onur Kara , David van Dijk

We perform quantum simulation on classical and quantum computers and set up a machine learning framework in which we can map out phase diagrams of known and unknown quantum many-body systems in an unsupervised fashion. The classical…

Quantum Physics · Physics 2022-10-21 Korbinian Kottmann

Quantum machine learning (QML) is a promising early use case for quantum computing. There has been progress in the last five years from theoretical studies and numerical simulations to proof of concepts. Use cases demonstrated on…

Quantum Physics · Physics 2024-04-30 Daniel Goldsmith , M M Hassan Mahmud

Quantum machine learning (QML) is rapidly transitioning from theoretical promise to practical relevance across data-intensive scientific domains. In this Review, we provide a structured overview of recent advances that bridge foundational…

Quantum Physics · Physics 2026-02-25 Vinit Singh , Amandeep Singh Bhatia , Mandeep Kaur Saggi , Manas Sajjan , Sabre Kais

Machine learning (ML) is a promising approach for performing challenging quantum-information tasks such as device characterization, calibration and control. ML models can train directly on the data produced by a quantum device while…

Quantum machine learning (QML) is an emerging field that investigates the capabilities of quantum computers for learning tasks. While QML models can theoretically offer advantages such as exponential speed-ups, challenges in data loading…

Quantum Physics · Physics 2025-11-03 Florian J. Kiwit , Bernhard Jobst , Andre Luckow , Frank Pollmann , Carlos A. Riofrío

Scientific progress is tightly coupled to the emergence of new research tools. Today, machine learning (ML)-especially deep learning (DL)-has become a transformative instrument for quantum science and technology. Owing to the intrinsic…

Quantum Physics · Physics 2025-08-15 Timothy Heightman , Marcin Płodzień

Most data in cold-atom experiments comes from images, the analysis of which is limited by our preconceptions of the patterns that could be present in the data. We focus on the well-defined case of detecting dark solitons -- appearing as…

Quantum machine learning (QML) shows promise for analyzing quantum data. A notable example is the use of quantum convolutional neural networks (QCNNs), implemented as specific types of quantum circuits, to recognize phases of matter. In…

Quantum Physics · Physics 2025-01-07 Chukwudubem Umeano , Annie E. Paine , Vincent E. Elfving , Oleksandr Kyriienko

Molecular dynamics (MD) has become a powerful tool for studying biophysical systems, due to increasing computational power and availability of software. Although MD has made many contributions to better understanding these complex…

Computational Physics · Physics 2019-09-27 Yihang Wang , Joao Marcelo Lamim Ribeiro , Pratyush Tiwary

In this paper, the application of quantum simulations and quantum machine learning to solve low-energy nuclear physics problems is explored. The use of quantum computing to deal with nuclear physics problems is, in general, in its infancy…

Quantum Physics · Physics 2023-07-17 J. E. García-Ramos , A. Sáiz , J. M. Arias , L. Lamata , P. Pérez-Fernández

The combination of modern scientific computing with electronic structure theory can lead to an unprecedented amount of data amenable to intelligent data analysis for the identification of meaningful, novel, and predictive structure-property…

Machine learning is applied to investigate the phase transition of two-dimensional complex plasmas. The Langevin dynamics simulation is employed to prepare particle suspensions in various thermodynamic states. Based on the resulted particle…

Plasma Physics · Physics 2023-07-25 He Huang , Vladimir Nosenko , Han-Xiao Huang-Fu , Hubertus M. Thomas , Cheng-Ran Du

First principles based exploration of chemical space deepens our understanding of chemistry, and might help with the design of new materials or experiments. Due to the computational cost of quantum chemistry methods and the immens number of…

Chemical Physics · Physics 2020-08-18 Bing Huang , O. Anatole von Lilienfeld

Modern machine learning (ML) systems excel in recognising and classifying images with remarkable accuracy. However, like many computer software systems, they can fail by generating confusing or erroneous outputs or by deferring to human…

Machine Learning · Computer Science 2024-12-12 Milan Maksimovic , Ivan S. Maksymov

Automated analyses of the outcome of a simulation have been an important part of atomistic modeling since the early days, addressing the need of linking the behavior of individual atoms and the collective properties that are usually the…

Chemical Physics · Physics 2019-05-22 Michele Ceriotti

Machine learning is becoming a new paradigm for scientific research in various research fields due to its exciting and powerful capability of modeling tools used for big-data processing task. In this mini-review, we first briefly introduce…

Nuclear Theory · Physics 2023-01-18 Wanbing He , Qingfeng Li , Yugang Ma , Zhongming Niu , Junchen Pei , Yingxun Zhang

Quantum matter, the research field studying phases of matter whose properties are intrinsically quantum mechanical, draws from areas as diverse as hard condensed matter physics, materials science, statistical mechanics, quantum information,…

Computational Physics · Physics 2020-08-21 Juan Carrasquilla

We introduce machine learning models of quantum mechanical observables of atoms in molecules. Instant out-of-sample predictions for proton and carbon nuclear chemical shifts, atomic core level excitations, and forces on atoms reach…

Chemical Physics · Physics 2015-08-26 Matthias Rupp , Raghunathan Ramakrishnan , O. Anatole von Lilienfeld