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Machine learning (ML) empowers biomedical systems with the capability to optimize their performance through modeling of the available data extremely well, without using strong assumptions about the modeled system. Especially in nano-scale…

This paper summarizes some challenges encountered and best practices established in several years of teaching Machine Learning for the Physical Sciences at the undergraduate and graduate level. I discuss motivations for teaching ML to…

Physics Education · Physics 2021-08-20 Viviana Acquaviva

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

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

We present a taxonomy of research on Machine Learning (ML) applied to enhance simulations together with a catalog of some activities. We cover eight patterns for the link of ML to the simulations or systems plus three algorithmic areas:…

Machine Learning · Computer Science 2019-10-15 Geoffrey Fox , Shantenu Jha

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

Recent advancements in quantum computing (QC) and machine learning (ML) have fueled significant research efforts aimed at integrating these two transformative technologies. Quantum machine learning (QML), an emerging interdisciplinary…

Quantum Physics · Physics 2025-04-24 Samuel Yen-Chi Chen , Zhiding Liang

Machine learning has been applied to several problems in particle physics research, beginning with applications to high-level physics analysis in the 1990s and 2000s, followed by an explosion of applications in particle and event…

Computational Physics · Physics 2019-05-17 Kim Albertsson , Piero Altoe , Dustin Anderson , John Anderson , Michael Andrews , Juan Pedro Araque Espinosa , Adam Aurisano , Laurent Basara , Adrian Bevan , Wahid Bhimji , Daniele Bonacorsi , Bjorn Burkle , Paolo Calafiura , Mario Campanelli , Louis Capps , Federico Carminati , Stefano Carrazza , Yi-fan Chen , Taylor Childers , Yann Coadou , Elias Coniavitis , Kyle Cranmer , Claire David , Douglas Davis , Andrea De Simone , Javier Duarte , Martin Erdmann , Jonas Eschle , Amir Farbin , Matthew Feickert , Nuno Filipe Castro , Conor Fitzpatrick , Michele Floris , Alessandra Forti , Jordi Garra-Tico , Jochen Gemmler , Maria Girone , Paul Glaysher , Sergei Gleyzer , Vladimir Gligorov , Tobias Golling , Jonas Graw , Lindsey Gray , Dick Greenwood , Thomas Hacker , John Harvey , Benedikt Hegner , Lukas Heinrich , Ulrich Heintz , Ben Hooberman , Johannes Junggeburth , Michael Kagan , Meghan Kane , Konstantin Kanishchev , Przemysław Karpiński , Zahari Kassabov , Gaurav Kaul , Dorian Kcira , Thomas Keck , Alexei Klimentov , Jim Kowalkowski , Luke Kreczko , Alexander Kurepin , Rob Kutschke , Valentin Kuznetsov , Nicolas Köhler , Igor Lakomov , Kevin Lannon , Mario Lassnig , Antonio Limosani , Gilles Louppe , Aashrita Mangu , Pere Mato , Narain Meenakshi , Helge Meinhard , Dario Menasce , Lorenzo Moneta , Seth Moortgat , Mark Neubauer , Harvey Newman , Sydney Otten , Hans Pabst , Michela Paganini , Manfred Paulini , Gabriel Perdue , Uzziel Perez , Attilio Picazio , Jim Pivarski , Harrison Prosper , Fernanda Psihas , Alexander Radovic , Ryan Reece , Aurelius Rinkevicius , Eduardo Rodrigues , Jamal Rorie , David Rousseau , Aaron Sauers , Steven Schramm , Ariel Schwartzman , Horst Severini , Paul Seyfert , Filip Siroky , Konstantin Skazytkin , Mike Sokoloff , Graeme Stewart , Bob Stienen , Ian Stockdale , Giles Strong , Wei Sun , Savannah Thais , Karen Tomko , Eli Upfal , Emanuele Usai , Andrey Ustyuzhanin , Martin Vala , Justin Vasel , Sofia Vallecorsa , Mauro Verzetti , Xavier Vilasís-Cardona , Jean-Roch Vlimant , Ilija Vukotic , Sean-Jiun Wang , Gordon Watts , Michael Williams , Wenjing Wu , Stefan Wunsch , Kun Yang , Omar Zapata

Machine learning holds the promise of learning the energy functional via examples, bypassing the need to solve complicated quantum-chemical equations and realizing efficient computing of molecular electronic properties.

Chemical Physics · Physics 2018-05-25 Ruobing Wang

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

In these proceedings we perform a brief review of machine learning (ML) applications in theoretical High Energy Physics (HEP-TH). We start the discussion by defining and then classifying machine learning tasks in theoretical HEP. We then…

High Energy Physics - Phenomenology · Physics 2018-01-18 Stefano Carrazza

Machine learning (ML) methods can expand our ability to construct, and draw insight from large datasets. Despite the increasing volume of planetary observations, our field has seen few applications of ML in comparison to other sciences. To…

In this position paper, I first describe a new perspective on machine learning (ML) by four basic problems (or levels), namely, "What to learn?", "How to learn?", "What to evaluate?", and "What to adjust?". The paper stresses more on the…

Information Theory · Computer Science 2015-01-20 Bao-Gang Hu

Machine learning (ML) is shown to predict new alloys and their performances in a high dimensional, multiple-target-property design space that considers chemistry, multi-step processing routes, and characterization methodology variations. A…

Materials Science · Physics 2020-10-12 Sen Liu , Branden B. Kappes , Behnam Amin-ahmadi , Othmane Benafan , Xiaoli Zhang , Aaron P. Stebner

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

Machine learning techniques are being increasingly used as flexible non-linear fitting and prediction tools in the physical sciences. Fitting functions that exhibit multiple solutions as local minima can be analysed in terms of the…

We review recent machine-learning (ML) approaches for point defects in non-metallic materials, with an emphasis on defect formation energies. Existing studies largely fall into two categories: direct ML models that predict defect energetics…

Materials Science · Physics 2026-05-19 Yu Kumagai , Shin Kiyohara

Statistical learning theory provides the theoretical basis for many of today's machine learning algorithms. In this article we attempt to give a gentle, non-technical overview over the key ideas and insights of statistical learning theory.…

Machine Learning · Statistics 2008-10-28 Ulrike von Luxburg , Bernhard Schoelkopf

The meteoric rise of artificial intelligence in recent years has seen machine learning methods become ubiquitous in modern science, technology, and industry. Concurrently, the emergence of programmable quantum computers, coupled with the…

Quantum Physics · Physics 2025-06-17 Muhammad Usman

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…

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