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Machine Learning in Quantum Sciences

Machine Learning in Quantum Sciences

Machine Learning in Quantum Sciences

Anna Dawid , Uniwersytet Warszawski, Poland
Julian Arnold , Universität Basel, Switzerland
Borja Requena , ICFO - The Institute of Photonic Sciences
Alexander Gresch , Heinrich-Heine-Universität Düsseldorf
Marcin Płodzień , ICFO - The Institute of Photonic Sciences
Kaelan Donatella , Université de Paris VII (Denis Diderot)
Kim A. Nicoli , University of Bonn
Paolo Stornati , ICFO - The Institute of Photonic Sciences
Rouven Koch , Aalto University, Finland
Miriam Büttner , Albert-Ludwigs-Universität Freiburg, Germany
Robert Okuła , Gdańsk University of Technology
Gorka Muñoz-Gil , Universität Innsbruck, Austria
Rodrigo A. Vargas-Hernández , McMaster University, Ontario
Alba Cervera-Lierta , Centro Nacional de Supercomputación
Juan Carrasquilla , Swiss Federal Institute of Technology in Zurich
Vedran Dunjko , Universiteit Leiden
Marylou Gabrié , Institut Polytechnique de Paris
Patrick Huembeli
Evert van Nieuwenburg , Universiteit Leiden
Filippo Vicentini , Institut Polytechnique de Paris
Lei Wang , Chinese Academy of Sciences, Beijing
Sebastian J. Wetzel , University of Waterloo, Ontario
Giuseppe Carleo , École Polytechnique Fédérale de Lausanne
Eliška Greplová , Technische Universiteit Delft, The Netherlands
Roman Krems , University of British Columbia, Vancouver
Florian Marquardt , Max-Planck-Institut für die Wissenschaft des Lichts
Michał Tomza , Uniwersytet Warszawski
Maciej Lewenstein , ICFO - Institute of Photonic Sciences
Alexandre Dauphin , Instituto de Ciencias Fotónicas
June 2025
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9781009504935

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    Artificial intelligence is dramatically reshaping scientific research and is coming to play an essential role in scientific and technological development by enhancing and accelerating discovery across multiple fields. This book dives into the interplay between artificial intelligence and the quantum sciences; the outcome of a collaborative effort from world-leading experts. After presenting the key concepts and foundations of machine learning, a subfield of artificial intelligence, its applications in quantum chemistry and physics are presented in an accessible way, enabling readers to engage with emerging literature on machine learning in science. By examining its state-of-the-art applications, readers will discover how machine learning is being applied within their own field and appreciate its broader impact on science and technology. This book is accessible to undergraduates and more advanced readers from physics, chemistry, engineering, and computer science. Online resources include Jupyter notebooks to expand and develop upon key topics introduced in the book.

    • Accessible to readers without prior knowledge of machine learning
    • Readers will be equipped with the tools to engage with emerging literature
    • Online resources include coding exercises in the form of Jupyter notebooks for self-study of key topics in the book

    Reviews & endorsements

    'The book gives a fantastic overview of an emerging research landscape where quantum sciences and machine learning meet. A good place to start for young researchers who want to help shape this exciting intersection.' Maria Schuld, Xanadu, Canada

    'Imagine trying to learn quantum mechanics without knowing differential equations and linear algebra. A daunting task, since these are the mathematical languages behind the Schrödinger and Heisenberg pictures! Now imagine trying to do cutting-edge research in the quantum sciences without knowing artificial intelligence (AI) and machine learning (ML). Similarly daunting, since AI/ML is fast becoming the language of scientific discovery! This book will teach you the pillars of AI/ML through the lens of the quantum sciences, offering insights to novices and experts alike about how you can apply AI/ML in a scientifically rigorous way to various quantum systems.' Jesse Thaler, Massachusetts Institute of Technology, USA

    'This book is a valuable contribution to the field, striking a thoughtful balance between being self-contained and providing a broad survey of the different research directions. For physics students new to machine learning, the book can serve as an excellent entry point as it covers the essential foundational concepts. Likewise, experienced physicists already incorporating machine learning into their research will benefit from its well-curated overview of this rapidly evolving field.' Miranda Cheng, University of Amsterdam, Netherlands and Academia Sinica, Taiwan

    See more reviews

    Product details

    May 2025
    Adobe eBook Reader
    9781009504928
    0 pages
    This ISBN is for an eBook version which is distributed on our behalf by a third party.

    Table of Contents

    • Preface
    • Acknowledgments
    • List of acronyms
    • Nomenclature
    • 1. Introduction
    • 2. Basics of machine learning
    • 3. Phase classification
    • 4. Gaussian processes and other kernel methods
    • 5. Neural-network quantum states
    • 6. Reinforcement learning
    • 7. Deep learning for quantum sciences-selected topics
    • 8. Physics for deep learning
    • 9. Conclusion and outlook
    • A. Mathematical details on principal component analysis
    • B. Derivation of the kernel trick
    • C. Choosing the kernel matrix as the covariance matrix for a Gaussian process
    • References
    • Index.
    Resources for
    Type
    README
    Size: 2.17 KB
    Type: application/zip
    A - Phase Classification
    Size: 30.47 MB
    Type: application/zip
    B - Gaussian Process Regression
    Size: 2.32 MB
    Type: application/zip
    C - Neural-Network Quantum States
    Size: 468.9 KB
    Type: application/zip
    D - Reinforcement Learning
    Size: 341.64 KB
    Type: application/zip
      Authors
    • Anna Dawid , Uniwersytet Warszawski, Poland

      Anna Dawid just transitioned from a research fellow at the Flatiron Institute, New York, to an assistant professor at Leiden University. She holds a PhD in quantum physics awarded by the University of Warsaw and the Institute of Photonic Sciences (ICFO). Her research spans interpretable ML for scientific discovery, quantum simulations, and foundations of deep learning.

    • Julian Arnold , Universität Basel, Switzerland

      Julian Arnold is a theoretical physicist working at the interface between the quantum sciences, information theory, and machine learning (ML). His research includes the design of methods for the automated detection of phase transitions and the application of differentiable programming to solve inverse design problems in quantum many-body physics.

    • Borja Requena , ICFO - The Institute of Photonic Sciences

      Borja Requena develops ML algorithms for scientific and engineering applications. He received his PhD at ICFO in 2024 with contributions spanning multiple fields, from quantum to biophysics. Borja has experience in deep-tech and AI companies such as Axiomatic AI, Xanadu Quantum Technologies, and Telefonica R&D, and he has been highly ranked in ML and quantum computing competitions.

    • Alexander Gresch , Heinrich-Heine-Universität Düsseldorf

      Alexander Gresch (PhD student at the universities of Düsseldorf and Hamburg) is a theoretical physicist specializing in mathematical and machine learning methods in the context of quantum technologies. This includes, in particular, the efficient and accurate read-out of hybrid quantum algorithms and the role of quantum data for machine learning.

    • Marcin PÅ‚odzieÅ„ , ICFO - The Institute of Photonic Sciences

      Marcin Płodzień (PhD, 2014, Jagiellonian University) is Research Fellow at ICFO, specializing in theoretical physics with a focus on many-body quantum systems and quantum information theory. His research interests include quantum simulators and quantum metrology, entanglement and Bell correlations, quantum reservoir computing, and applications of ML to quantum mechanics.

    • Kaelan Donatella , Université de Paris VII (Denis Diderot)

      Kaelan Donatella is a Franco-Irish physicist trained at Ecole Normale Supérieure and the University of Paris. His interests range from quantum computing to the history and philosophy of science, with recent work being focused on analog computing for artificial intelligence.

    • Kim A. Nicoli , University of Bonn

      Kim A. Nicoli is a postdoctoral researcher at the Helmholtz Institute for Radiation and Nuclear Physics and the University of Bonn. He got his PhD in ML from Technical University of Berlin in 2023. His research interests extend across probabilistic modeling, variational inference, generative models, lattice quantum field theory, quantum computing, and neuromorphic computing.

    • Paolo Stornati , ICFO - The Institute of Photonic Sciences

      Paolo Stornati is a postdoctoral researcher in quantum simulation and quantum many-body theory. He has a deep interest in the development of novel numerical tools to study exotic phases of matter and lattice gauge theories.

    • Rouven Koch , Aalto University, Finland

      Rouven Koch is a doctoral researcher at Aalto University, working at the intersection of condensed matter theory and ML. His research focuses on the combination of theory and experiments with the help of AI. Personally, he is interested in daily-life applications of AI.

    • Miriam Büttner , Albert-Ludwigs-Universität Freiburg, Germany

      Miriam Büttner earned her MSc in molecular science at the Friedrich-Alexander University of Erlangen-Nuremberg. In 2017, she went to Shenzhen, China, for an elective Master's project on ML in quantum chemistry and has since then been growing her ML knowledge. She is currently doing her PhD in many-body physics.

    • Robert OkuÅ‚a , GdaÅ„sk University of Technology

      Robert Okuła is a PhD student interested in all things quantum, especially quantum cryptography and quantum Darwinism. He considers ML to be a useful tool in that regard.

    • Gorka Muñoz-Gil , Universität Innsbruck, Austria

      Gorka Muñoz-Gil is a Marie Skłodowska-Curie fellow in Innsbruck University. Before, he received his PhD at ICFO (Spain) for the study of stochastic processes and their connection to ML. His research focuses on the application of ML techniques to a variety of topics, with a special interest in interpretable solutions.

    • Rodrigo A. Vargas-Hernández , McMaster University, Ontario
    • Alba Cervera-Lierta , Centro Nacional de Supercomputación
    • Juan Carrasquilla , Swiss Federal Institute of Technology in Zurich
    • Vedran Dunjko , Universiteit Leiden
    • Marylou Gabrié , Institut Polytechnique de Paris
    • Patrick Huembeli
    • Evert van Nieuwenburg , Universiteit Leiden
    • Filippo Vicentini , Institut Polytechnique de Paris
    • Lei Wang , Chinese Academy of Sciences, Beijing
    • Sebastian J. Wetzel , University of Waterloo, Ontario
    • Giuseppe Carleo , École Polytechnique Fédérale de Lausanne
    • EliÅ¡ka Greplová , Technische Universiteit Delft, The Netherlands
    • Roman Krems , University of British Columbia, Vancouver
    • Florian Marquardt , Max-Planck-Institut für die Wissenschaft des Lichts
    • MichaÅ‚ Tomza , Uniwersytet Warszawski
    • Maciej Lewenstein , ICFO - Institute of Photonic Sciences
    • Alexandre Dauphin , Instituto de Ciencias Fotónicas