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Machine Learning in Quantum Sciences

Machine Learning in Quantum Sciences

Machine Learning in Quantum Sciences

Authors:
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
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
Published:
June 2025
Availability:
Available
Format:
Hardback
ISBN:
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

    Product details

    • Published: June 2025
    • Format: Hardback
    • ISBN: 9781009504935
    • Length: 330 pages
    • Dimensions: 260 × 185 × 23 mm
    • Weight: 0.81kg
    • Availability: Available

    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 Płodzień , 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 Okuła , Gdańsk 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

    Rodrigo A. Vargas-Hernández’s main research interest is the development of numerical tools that could help us crack the exponential wall to simulate quantum systems.

    Alba Cervera-Lierta , Centro Nacional de Supercomputación

    Alba Cervera-Lierta is a Senior Researcher at the Barcelona Supercomputing Center. She earned her PhD in Physics at the University of Barcelona. She works on near-term quantum algorithms and their applications. Since October 2021, she is the coordinator of the Quantum Spain project, an initiative to boost the Spanish quantum computing ecosystem.

    Juan Carrasquilla , Swiss Federal Institute of Technology in Zurich

    Juan Carrasquilla’s research interests are at the intersection of condensed matter physics, quantum computing, and ML. He completed his PhD in Physics at SISSA. Juan has recently been appointed an associate professor of computational physics at ETH Zürich.

    Vedran Dunjko , Universiteit Leiden

    Vedran Dunjko’s research interest lies in the intersection of computer science and quantum physics, including quantum computing and quantum cryptography. For over 10 years he has been focusing on the interplay between quantum computing, machine learning, and artificial intelligence, publishing over 50 research papers in this area.

    Marylou Gabrié , Institut Polytechnique de Paris

    Marylou Gabrié is assistant professor at Ecole Polytechnique since 2022. She was awarded a fellowship from L'Oréal-UNESCO For Women in Science program during her PhD in École Normale Supérieure in 2019. Her research lies at the boundary of machine learning and statistical physics.

    Patrick Huembeli

    Patrick Huembeli earned his PhD at ICFO, bridging ML with quantum information. He was a postdoctoral researcher at EPFL, combining classical ML and quantum computing. Currently, he is a staff scientist at a stealth startup focusing on probabilistic ML software and hardware.

    Evert van Nieuwenburg , Universiteit Leiden

    Evert van Nieuwenburg might be known from the “confusion scheme” or perhaps from TiqTaqToe. He researches ML for quantum systems and often tries to gamify quantum challenges so that AI can learn to play and solve them.

    Filippo Vicentini , Institut Polytechnique de Paris

    Filippo Vicentini is a computational quantum physicist who develops innovative ML-inspired algorithms. He has been awarded the ATOS-Fourier prize for AI in sciences in 2019 and has led the NetKet open software collaboration since.

    Lei Wang , Chinese Academy of Sciences, Beijing

    Lei Wang is a computational quantum physicist. His Erdős number is 2.

    Sebastian J. Wetzel , University of Waterloo, Ontario

    Sebastian Wetzel’s research interest is AI in the physical sciences, where his most important contributions are related to using ML to calculate phase diagrams and artificial scientific discovery through the interpretation of neural networks.

    Giuseppe Carleo , École Polytechnique Fédérale de Lausanne

    Giuseppe Carleo is a computational physicist, best known for pioneering ML tools for quantum systems. He holds a PhD from the International School for Advanced Studies in Italy (SISSA, 2011) and worked at the National Centre for Scientific Research (France), ETH Zürich (Switzerland), and the Flatiron Institute (USA). Since 2018, he is a professor at the Swiss Federal Institute of Technology in Lausanne (EPFL), Switzerland, leading the Computational Quantum Science Lab.

    Eliška Greplová , Technische Universiteit Delft, The Netherlands

    Eliška Greplová is an associate professor at Kavli Institute of Nanoscience at Delft University of Technology in the Netherlands. Eliška leads the QMAI group working at the intersection of quantum technologies, artificial intelligence, and condensed matter physics.

    Roman Krems , University of British Columbia, Vancouver

    Roman Krems is a professor of chemistry and Distinguished University Scholar at the University of British Columbia in Vancouver, Canada. He is also a member of the computer science department and a principal investigator at the Stewart Blusson Quantum Matter Institute.

    Florian Marquardt , Max-Planck-Institut für die Wissenschaft des Lichts

    Florian Marquardt is a theoretical physicist working at the intersection between ML and physics, as applied to nanophysics and quantum optics. Since 2016, he is a scientific director in the Max Planck Society, leading the theory division at the Max Planck Institute for the Science of Light. His long-term vision is true artificial scientific discovery.

    Michał Tomza , Uniwersytet Warszawski

    Michał Tomza is a professor of theoretical physics at the University of Warsaw. He specializes in physics of ultracold quantum matter, including interactions and collisions of ultracold atoms, ions, and molecules. He won the ERC Starting Grant and National Science Center Award in Physical Sciences and Engineering, and is a member of the Polish Young Academy.

    Maciej Lewenstein , ICFO - Institute of Photonic Sciences

    Maciej Lewenstein studied in Warsaw, was on the faculty of the Center for Theoretical Physics, Polish Academy of Sciences, French Alternative Energies and Atomic Energy Commission Paris-Saclay center, Universität Hannover, and is presently at ICFO. He is a Fellow of American Physical Society and Optica, has an H-index of 107 (WoS) and 134 (Google).

    Alexandre Dauphin , Instituto de Ciencias Fotónicas

    Alexandre Dauphin is VP quantum simulation at PASQAL, a neutral-atom quantum computing company. During his career, he has worked on a broad range of topics going from quantum simulation of many-body phases of matter to ML applied to physics and quantum machine learning. He is the recipient of the New Journal of Physics (NJP) Early Career Award 2019. He is a member of the editorial board of NJP since 2020 and a member of European Laboratory for Learning and Intelligent Systems since 2021.