检索结果-内蒙古大学图书馆

LtU-ILI: AN ALL-IN-ONE FRAMEWORK FOR IMPLICIT INFERENCE IN ASTROPHYSICS AND COSMOLOGY

学校读者我要写书评

暂无评论

arXiv 2024年

作者： Ho, Matthew Bartlett, Deaglan J. Chartier, Nicolas Cuesta-Lazaro, Carolina Ding, Simon Lapel, Axel Lemos, Pablo Lovell, Christopher C. Makinen, T. Lucas Modi, Chirag Pandya, Viraj Pandey, Shivam Perez, Lucia A. Wandelt, Benjamin Bryan, Greg L. UMR 7095 98 bis bd Arago ParisF-75014 France Center for the Gravitational-Wave Universe Astronomy Program Department of Physics and Astronomy Seoul National University Seoul08826 Korea Republic of Center for Astrophysics Harvard & Smithsonian 60 Garden St CambridgeMA02138 United States The NSF AI Institute for Artificial Intelligence and Fundamental Interactions United States Department of Physics Massachusetts Institute of Technology CambridgeMA02139 United States Department of Physics Université de Montréal Montréal Canada Mila - Quebec Artificial Intelligence Institute Montréal Canada Ciela - Montreal Institute for Astrophysical Data Analysis and Machine Learning Montréal Canada Center for Computational Astrophysics Flatiron Institute 162 5th Avenue New YorkNY10010 United States Institute of Cosmology and Gravitation University of Portsmouth Burnaby Road PortsmouthPO1 3FX United Kingdom & Astrophysics Group Imperial College London Blackett Laboratory Prince Consort Road LondonSW7 2AZ United Kingdom Center for Computational Mathematics Flatiron Institute 162 5th Avenue New YorkNY10010 United States Columbia Astrophysics Laboratory Columbia University 550 West 120th Street New YorkNY10027 United States 4 place Jussieu ParisF-75252 Cedex 5 France

This paper presents the learning the Universe Implicit Likelihood Inference (LtU-ILI) pipeline, a codebase for rapid, user-friendly, and cutting-edge machine learning (ML) inference in astrophysics and cosmology. The pipeline includes software for implementing various neural architectures, training schemata, priors, and density estimators in a manner easily adaptable to any research workflow. It includes comprehensive validation metrics to assess posterior estimate coverage, enhancing the reliability of inferred results. Additionally, the pipeline is easily parallelizable and is designed for efficient exploration of modeling hyperparameters. To demonstrate its capabilities, we present real applications across a range of astrophysics and cosmology problems, such as: estimating galaxy cluster masses from X-ray photometry;inferring cosmology from matter power spectra and halo point clouds;characterizing progenitors in gravitational wave signals;capturing physical dust parameters from galaxy colors and luminosities;and establishing properties of semi-analytic models of galaxy formation. We also include exhaustive benchmarking and comparisons of all implemented methods as well as discussions about the challenges and pitfalls of ML inference in astronomical sciences. All code and examples are made publicly available at https://***/maho3/ltu-ili. © 2024, CC BY.

关键词： Cosmology

Fuzzy multi-attribute decision making for software defect detection model evaluation

学校读者我要写书评

暂无评论

International Journal of Performability Engineering 2020年第1期16卷 78-86页

作者： Lei, Yunjie Ma, Ying Chen, Shunyi Sun, Yu Wu, Keshou Xiamen University of Technology No.600 Ligong Road Jimei District Xiamen361024 China Key Laboratory of Data Mining and Intelligent Recommendation Fujian Province University No.600 Ligong Road Jimei District Xiamen361024 China Department of Education and Learning Technology Naional Tsing Hua University Kuang-Fu Road Hsinchu Taiwan30013 Taiwan Engineering Research Center for Software Testing and Evaluation of Fujian Province No.600 Ligong Road Jimei District Xiamen361024 China

With the continuous expansion of the computer system application field, the complexity of software system is also improving. Software defect detection has gradually become an important research direction in the field of software engineering. At present, the mixed statistics and machine learning methods have been proved to be able to implement software defect detection models well. However, the evaluation index of the detection model is diverse and it is difficult to determine which model evaluation indicators are in line with the actual expectations. Aiming at this kind of problem, a software defect detection model evaluation method based on fuzzy multi-objective attribute decision making is proposed. First, extract the characteristics of software modules, use McCabe and Halstead software modules to measure attributes. Then select five common classification algorithms to establish software defect detection models, and obtain seven evaluation index values of each model. Further, based on fuzzy multi-objective attribute decision making method with fuzzy analytic hierarchy process (FAHP) to compare multiple objectives, and obtain the results of index determination. Finally, the fuzzy evaluation algorithm is used to convert the evaluation index of qualitative evaluation into quantitative evaluation to obtain the final decision evaluation value. The experimental results show the effectiveness and practicality of the method. © 2020 Totem Publisher, Inc.

关键词： Decision making

Benchmarking the CoW with the TopCoW Challenge: Topology-Aware Anatomical Segmentation of the Circle of Willis for CTA and MRA

学校读者我要写书评

暂无评论

arXiv 2023年

作者： Yang, Kaiyuan Musio, Fabio Ma, Yihui Juchler, Norman Paetzold, Johannes C. Al-Maskari, Rami Höher, Luciano Li, Hongwei Bran Hamamci, Ibrahim Ethem Sekuboyina, Anjany Shit, Suprosanna Huang, Houjing Prabhakar, Chinmay de la Rosa, Ezequiel Waldmannstetter, Diana Kofler, Florian Navarro, Fernando Menten, Martin Ezhov, Ivan Rueckert, Daniel Vos, Iris Ruigrok, Ynte Velthuis, Birgitta Kuijf, Hugo Hämmerli, Julien Wurster, Catherine Bijlenga, Philippe Westphal, Laura Bisschop, Jeroen Colombo, Elisa Baazaoui, Hakim Makmur, Andrew Hallinan, James Wiestler, Bene Kirschke, Jan S. Wiest, Roland Montagnon, Emmanuel Letourneau-Guillon, Laurent Galdran, Adrian Galati, Francesco Falcetta, Daniele Zuluaga, Maria A. Lin, Chaolong Zhao, Haoran Zhang, Zehan Ra, Sinyoung Hwang, Jongyun Park, Hyunjin Chen, Junqiang Wodzinski, Marek Müller, Henning Shi, Pengcheng Liu, Wei Ma, Ting Yalçin, Cansu Hamadache, Rachika E. Salvi, Joaquim Llado, Xavier Estrada, Uma Maria Lal-Trehan Abramova, Valeriia Giancardo, Luca Oliver, Arnau Liu, Jialu Huang, Haibin Cui, Yue Lin, Zehang Liu, Yusheng Zhu, Shunzhi Patel, Tatsat R. Tutino, Vincent M. Orouskhani, Maysam Wang, Huayu Mossa-Basha, Mahmud Zhu, Chengcheng Rokuss, Maximilian R. Kirchhoff, Yannick Disch, Nico Holzschuh, Julius Isensee, Fabian Maier-Hein, Klaus Sato, Yuki Hirsch, Sven Wegener, Susanne Menze, Bjoern Department of Quantitative Biomedicine University of Zurich Zurich Switzerland Center for Computational Health Zurich University of Applied Sciences Zurich Switzerland Department of Neuroradiology University Hospital of Zurich Zurich Switzerland Department of Neurosurgery Zhongnan Hospital of Wuhan University Wuhan China Department of Computing Imperial College London London United Kingdom Helmholtz Center Munich Germany Athinoula A. Martinos Center for Biomedical Imaging Harvard Medical School Boston United States School of Medicine Technical University of Munich Munich Germany Department of Informatics Technical University of Munich Munich Germany Helmholtz AI Helmholtz Munich Munich Germany Image Sciences Institute UMC Utrecht Utrecht Netherlands Department of Neurology UMC Utrecht Utrecht Netherlands Department of Radiology UMC Utrecht Utrecht Netherlands Department of Clinical Neurosciences Division of Neurosurgery Geneva University Hospitals Geneva Switzerland Department of Neurology University Hospital of Zurich Zurich Switzerland Department of Physiology University of Toronto Toronto Canada Department of Neurosurgery University Hospital of Zurich Zurich Switzerland Department of Diagnostic Imaging National University Hospital Singapore Department of Diagnostic and Interventional Neuroradiology University Hospital Berne University of Berne Berne Switzerland Montreal Canada Universitat Pompeu Fabra Barcelona Spain EURECOM Biot France Institute of Medical Technology Peking University Health Science Center Beijing China Hangzhou Genlight Medtech Co. Ltd. Hangzhou China Department of Artificial Intelligence Sungkyunkwan University Seoul Korea Republic of Department of Electrical and Computer Engineering Sungkyunkwan University Seoul Korea Republic of Shanghai MediWorks Precision Instruments Co. Ltd. Shanghai China Institute of Informatics HES-SO Valais-Wallis Switzerland Department of Measurement and Electronics AGH University

The Circle of Willis (CoW) is an important network of arteries connecting major circulations of the brain. Its vascular architecture is believed to affect the risk, severity, and clinical outcome of serious neuro-vascular diseases. However, characterizing the highly variable CoW anatomy is still a manual and time-consuming expert task. The CoW is usually imaged by two angiographic imaging modalities, magnetic resonance angiography (MRA) and computed tomography angiography (CTA), but there exist limited public datasets with annotations on CoW anatomy, especially for CTA. Therefore we organized the TopCoW Challenge in 2023 with the release of an annotated CoW dataset. The TopCoW dataset was the first public dataset with voxel-level annotations for thirteen possible CoW vessel components, enabled by virtual-reality (VR) technology. It was also the first large dataset with paired MRA and CTA from the same patients. TopCoW challenge formalized the CoW characterization problem as a multiclass anatomical segmentation task with an emphasis on topological metrics. We invited submissions worldwide for the CoW segmentation task, which attracted over 140 registered participants from four continents. The top performing teams managed to segment many CoW components to Dice scores around 90%, but with lower scores for communicating arteries and rare variants. There were also topological mistakes for predictions with high Dice scores. Additional topological analysis revealed further areas for improvement in detecting certain CoW components and matching CoW variant topology accurately. TopCoW represented a first attempt at benchmarking the CoW anatomical segmentation task for MRA and CTA, both morphologically and topologically. © 2023, CC BY-NC-ND.

关键词： Large datasets

Beware of "Explanations" of AI

学校读者我要写书评

暂无评论

arXiv 2025年

作者： Martens, David Shmueli, Galit Evgeniou, Theodoros Bauer, Kevin Janiesch, Christian Feuerriegel, Stefan Gabel, Sebastian Goethals, Sofie Greene, Travis Klein, Nadja Kraus, Mathias Kühl, Niklas Perlich, Claudia Verbeke, Wouter Zharova, Alona Zschech, Patrick Provost, Foster University of Antwerp Department of Engineering Management Antwerp2000 Belgium National Tsing Hua University Institute of Service Science Hsinchu30013 Taiwan INSEAD Technology and Business Fontainebleau77300 France Goethe University Frankfurt Department of Information Systems Frankfurt60629 Germany TU Dortmund University Department of Computer Science Dortmund44227 Germany LMU Munich Munich Center for Machine Learning Munich80539 Germany Erasmus University Rotterdam School of Management Rotterdam3062 Netherlands Copenhagen Business School Department of Digitalization Copenhagen2000 Denmark Karlsruhe Institute of Technology Scientific Computing Center Karlsruhe76131 Germany University of Regensburg Faculty of Informatics and Data Science Regensburg93053 Germany University of Bayreuth Faculty of Law Business and Economics Bayreuth95440 Germany New York University Department of Technology Operations and Statistics New YorkNY10012 United States KU Leuven Faculty of Economics and Business Leuven3000 Belgium Humboldt-Universität zu Berlin School of Business and Economics Berlin10099 Germany Leipzig University Faculty of Economics and Management Science Leipzig04109 Germany

Understanding the decisions made and actions taken by increasingly complex AI system remains a key challenge. This has led to an expanding field of research in explainable artificial intelligence (XAI), highlighting the potential of explanations to enhance trust, support adoption, and meet regulatory standards. However, the question of what constitutes a "good" explanation is dependent on the goals, stakeholders, and context. At a high level, psychological insights such as the concept of mental model alignment can offer guidance, but success in practice is challenging due to social and technical factors. As a result of this ill-defined nature of the problem, explanations can be of poor quality (e.g. unfaithful, irrelevant, or incoherent), potentially leading to substantial risks. Instead of fostering trust and safety, poorly designed explanations can actually cause harm, including wrong decisions, privacy violations, manipulation, and even reduced AI adoption. Therefore, we caution stakeholders to beware of explanations of AI: while they can be vital, they are not automatically a remedy for transparency or responsible AI adoption, and their misuse or limitations can exacerbate harm. Attention to these caveats can help guide future research to improve the quality and impact of AI explanations. © 2025, CC BY.

关键词：

Social stress drives the multi-wave dynamics of COVID-19 outbreaks

学校读者我要写书评

暂无评论

arXiv 2021年

作者： Kastalskiy, Innokentiy A. Pankratova, Evgeniya V. Mirkes, Evgeny M. Kazantsev, Victor B. Gorban, Alexander N. Department of Neurotechnology Lobachevsky University 23 Gagarin Ave. Nizhny Novgorod603022 Russia 46 Ulyanov St. Nizhny Novgorod603950 Russia Center for Neurotechnology and Machine Learning Immanuel Kant Baltic Federal University 14 Nevsky St. Kaliningrad236016 Russia Laboratory of Perspective Methods for Analysis of Multidimensional Data Institute of Information Technology Mathematics and Mechanics Lobachevsky University 23 Gagarin Ave. Nizhny Novgorod603022 Russia Department of Applied Mathematics Institute of Information Technology Mathematics and Mechanics Lobachevsky University 23 Gagarin Ave. Nizhny Novgorod603022 Russia Department of Mathematics University of Leicester University Rd LeicesterLE1 7RH United Kingdom Neuroscience and Cognitive Technology Laboratory Innopolis University 1 Universitetskaya St. Innopolis420500 Russia Laboratory of Neuromodeling Samara State Medical University 18 Gagarin St. Samara443079 Russia

The dynamics of epidemics depend on how people's behavior changes during an outbreak. At the beginning of the epidemic, people do not know about the virus, then, after the outbreak of epidemics and alarm, they begin to comply with the restrictions and the spreading of epidemics may decline. Over time, some people get tired/frustrated by the restrictions and stop following them (exhaustion), especially if the number of new cases drops down. After resting for a while, they can follow the restrictions again. But during this pause the second wave can come and become even stronger then the first one. Studies based on SIR models do not predict the observed quick exit from the first wave of epidemics. Social dynamics should be considered. The appearance of the second wave also depends on social factors. Many generalizations of the SIR model have been developed that take into account the weakening of immunity over time, the evolution of the virus, vaccination and other medical and biological details. However, these more sophisticated models do not explain the apparent differences in outbreak profiles between countries with different intrinsic sociocultural features. In our work, a system of models of the COVID-19 pandemic is proposed, combining the dynamics of social stress with classical epidemic models. Social stress is described by the tools of sociophysics. The combination of a dynamic SIR-type model with the classical triad of stages of the general adaptation syndrome, alarm-resistance-exhaustion, makes it possible to describe with high accuracy the available statistical data for 13 countries. The sets of kinetic constants corresponding to optimal fit of model to data were found. These constants characterize the ability of society to mobilize efforts against epidemics and maintain this concentration over time, and can further help in the development of management strategies specific to a particular society. © 2021, CC BY.

关键词： Epidemiology

Torus graphs for multivariate phase coupling analysis

学校读者我要写书评

暂无评论

arXiv 2019年

作者： Klein, Natalie Orellana, Josue Brincat, Scott Miller, Earl K. Kass, Robert E. Department of Statistics and Data Science Carnegie Mellon University Machine Learning Department Carnegie Mellon University Center for the Neural Basis of Cognition Carnegie Mellon University University of Pittsburgh Department of Brain and Cognitive Science Massachusetts Institute of Technology

Angular measurements are often modeled as circular random variables, where there are natural circular analogues of moments, including correlation. Because a product of circles is a torus, a d-dimensional vector of circular random variables lies on a d-dimensional torus. For such vectors we present here a class of graphical models, which we call torus graphs, based on the full exponential family with pairwise interactions. The topological distinction between a torus and Euclidean space has several important consequences. Our development was motivated by the problem of identifying phase coupling among oscillatory signals recorded from multiple electrodes in the brain: oscillatory phases across electrodes might tend to advance or recede together, indicating coordination across brain areas. The data analyzed here consisted of 24 phase angles measured repeatedly across 840 experimental trials (replications) during a memory task, where the electrodes were in 4 distinct brain regions, all known to be active while memories are being stored or retrieved. In realistic numerical simulations, we found that a standard pairwise assessment, known as phase locking value, is unable to describe multivariate phase interactions, but that torus graphs can accurately identify conditional associations. Torus graphs generalize several more restrictive approaches that have appeared in various scientific literatures, and produced intuitive results in the data we analyzed. Torus graphs thus unify multivariate analysis of circular data and present fertile territory for future research. Copyright © 2019, The Authors. All rights reserved.

关键词： Graphic methods

Why is the Winner the Best?

学校读者我要写书评

暂无评论

Why is the Winner the Best?

Conference on Computer Vision and Pattern Recognition (CVPR)

作者： M. Eisenmann A. Reinke V. Weru M. D. Tizabi F. Isensee T. J. Adler S. Ali V. Andrearczyk M. Aubreville U. Baid S. Bakas N. Balu S. Bano J. Bernal S. Bodenstedt A. Casella V. Cheplygina M. Daum M. De Bruijne A. Depeursinge R. Dorent J. Egger D. G. Ellis S. Engelhardt M. Ganz N. Ghatwary G. Girard P. Godau A. Gupta L. Hansen K. Harada M. Heinrich N. Heller A. Hering A. Huaulmé P. Jannin A. E. Kavur O. Kodym M. Kozubek J. Li H. Li J. Ma C. Martín-Isla B. Menze A. Noble V. Oreiller N. Padoy S. Pati K. Payette T. Rädsch J. Rafael-Patiño V. Singh Bawa S. Speidel C. H. Sudre K. Van Wijnen M. Wagner D. Wei A. Yamlahi M. H. Yap C. Yuan M. Zenk A. Zia D. Zimmerer D. Aydogan B. Bhattarai L. Bloch R. Brüngel J. Cho C. Choi Q. Dou I. Ezhov C. M. Friedrich C. Fuller R. R. Gaire A. Galdran Á. García Faura M. Grammatikopoulou S. Hong M. Jahanifar I. Jang A. Kadkhodamohammadi I. Kang F. Kofler S. Kondo H. Kuijf M. Li M. Luu T. Martinčič P. Morais M. A. Naser B. Oliveira D. Owen S. Pang J. Park S. Park S. Płotka E. Puybareau N. Rajpoot K. Ryu N. Saeed A. Shephard P. Shi D. Štepec R. Subedi G. Tochon H. R. Torres H. Urien J. L. Vilaça K. A. Wahid H. Wang J. Wang L. Wang X. Wang B. Wiestler M. Wodzinski F. Xia J. Xie Z. Xiong S. Yang Y. Yang Z. Zhao K. Maier-Hein P. F. Jäger A. Kopp-Schneider L. Maier-Hein Division of Intelligent Medical Systems German Cancer Research Center (DKFZ) Heidelberg Germany Helmholtz Imaging German Cancer Research Center (DKFZ) Heidelberg Germany Faculty of Mathematics and Computer Science Heidelberg University Heidelberg Germany Division of Biostatistics German Cancer Research Center (DKFZ) Heidelberg Germany Division of Medical Image Computing German Cancer Research Center (DKFZ) Heidelberg Germany Faculty of Engineering and Physical Sciences School of Computing University of Leeds Leeds UK Institute of Informatics School of Management HES-SO Valais-Wallis University of Applied Sciences and Arts Western Switzerland Sierre Switzerland Department of Nuclear Medicine and Molecular Imaging Lausanne University Hospital Lausanne Switzerland Technische Hochschule Ingolstadt Ingolstadt Germany Center for Artificial Intelligence and Data Science for Integrated Diagnostics (AI2D) and Center for Biomedical Image Computing and Analytics (CBICA) University of Pennsylvania Philadelphia PA USA Department of Pathology and Laboratory Medicine Perelman School of Medicine University of Pennsylvania Philadelphia PA USA Department of Radiology Perelman School of Medicine University of Pennsylvania Philadelphia PA USA Department of Radiology University of Washington Seattle WA USA Department of Computer Science Wellcome/EPSRC Centre for Interventional and Surgical Sciences (WEISS) University College London London UK Universitat Autònoma de Barcelona & Computer Vision Center Barcelona Spain Division of Translational Surgical Oncology National Center for Tumor Diseases (NCT/UCC) Dresden Dresden Germany Department of Advanced Robotics Istituto Italiano di Tecnologia Italy Department of Electronics Information and Bioengineering Politecnico di Milano Milan Italy IT University of Copenhagen Copenhagen Denmark Department of General Visceral and Transplantation Surgery Heidelberg University Hospital Heidelberg Germany Department of Radiology and Nuc

International benchmarking competitions have become fundamental for the comparative performance assessment of image analysis methods. However, little attention has been given to investigating what can be learnt from these competitions. Do they really generate scientific progress? What are common and successful participation strategies? What makes a solution superior to a competing method? To address this gap in the literature, we performed a multicenter study with all 80 competitions that were conducted in the scope of IEEE ISBI 2021 and MICCAI 2021. Statistical analyses performed based on comprehensive descriptions of the submitted algorithms linked to their rank as well as the underlying participation strategies revealed common characteristics of winning solutions. These typically include the use of multi-task learning (63%) and/or multi-stage pipelines (61%), and a focus on augmentation (100%), image preprocessing (97%), data curation (79%), and post-processing (66%). The “typical” lead of a winning team is a computer scientist with a doctoral degree, five years of experience in biomedical image analysis, and four years of experience in deep learning. Two core general development strategies stood out for highly-ranked teams: the reflection of the metrics in the method design and the focus on analyzing and handling failure cases. According to the organizers, 43% of the winning algorithms exceeded the state of the art but only 11% completely solved the respective domain problem. The insights of our study could help researchers (1) improve algorithm development strategies when approaching new problems, and (2) focus on open research questions revealed by this work.

关键词：

A practical guide to machine learning interatomic potentials – Status and future

学校读者我要写书评

暂无评论

arXiv 2025年

作者： Jacobs, Ryan Morgan, Dane Attarian, Siamak Meng, Jun Shen, Chen Wu, Zhenghao Xie, Clare Yijia Yang, Julia H. Artrith, Nongnuch Blaiszik, Ben Ceder, Gerbrand Choudhary, Kamal Csanyi, Gabor Cubuk, Ekin Dogus Deng, Bowen Drautz, Ralf Fu, Xiang Godwin, Jonathan Honavar, Vasant Isayev, Olexandr Johansson, Anders Kozinsky, Boris Martiniani, Stefano Ong, Shyue Ping Poltavsky, Igor Schmidt, K.J. Takamoto, So Thompson, Aidan Westermayr, Julia Wood, Brandon M. Department of Materials Science and Engineering University of Wisconsin-Madison MadisonWI55705 United States Harvard University Center for the Environment Harvard University CambridgeMA02138 United States John A. Paulson School of Engineering and Applied Sciences Harvard University CambridgeMA02138 United States Materials Chemistry and Catalysis Debye Institute for Nanomaterials Science Utrecht University Utrecht3584 CG Netherlands Globus University of Chicago ChicagoIL United States Data Science and Learning Division Argonne National Laboratory LemontIL United States Department of Materials Science and Engineering University of California BerkeleyCA94720 United States Materials Sciences Division Lawrence Berkeley National Laboratory CA94720 United States Material Measurement Laboratory National Institute of Standards and Technology GaithersburgMD20899 United States Department of Engineering University of Cambridge CambridgeCB2 1PZ United Kingdom Google DeepMind Mountain ViewCA United States Ruhr-Universität Bochum Bochum44780 Germany Meta United States Orbital Materials London United Kingdom Department of Computer Science and Engineering The Pennsylvania State University University ParkPA United States College of Information Sciences and Technology The Pennsylvania State University University ParkPA United States Artificial Intelligence Research Laboratory The Pennsylvania State University University ParkPA United States Center for Artificial Intelligence Foundations and Scientific Applications The Pennsylvania State University University ParkPA United States Department of Chemistry Mellon College of Science Carnegie Mellon University PittsburghPA15213 United States Computational Biology Department School of Computer Science Carnegie Mellon University PittsburghPA15213 United States Courant Institute of Mathematical Sciences New York University New YorkNY10003 United States Center for Soft Matter Research Department of P

The rapid development and large body of literature on machine learning interatomic potentials (MLIPs) can make it difficult to know how to proceed for researchers who are not experts but wish to use these tools. The spirit of this review is to help such researchers by serving as a practical, accessible guide to the state-of-the-art in MLIPs. This review paper covers a broad range of topics related to MLIPs, including (i) central aspects of how and why MLIPs are enablers of many exciting advancements in molecular modeling, (ii) the main underpinnings of different types of MLIPs, including their basic structure and formalism, (iii) the potentially transformative impact of universal MLIPs for both organic and inorganic systems, including an overview of the most recent advances, capabilities, downsides, and potential applications of this nascent class of MLIPs, (iv) a practical guide for estimating and understanding the execution speed of MLIPs, including guidance for users based on hardware availability, type of MLIP used, and prospective simulation size and time, (v) a manual for what MLIP a user should choose for a given application by considering hardware resources, speed requirements, energy and force accuracy requirements, as well as guidance for choosing pre-trained potentials or fitting a new potential from scratch, (vi) discussion around MLIP infrastructure, including sources of training data, pre-trained potentials, and hardware resources for training, (vii) summary of some key limitations of present MLIPs and current approaches to mitigate such limitations, including methods of including long-range interactions, handling magnetic systems, and treatment of excited states, and finally (viii) we finish with some more speculative thoughts on what the future holds for the development and application of MLIPs over the next 3-10+ years. © 2025, CC BY.

关键词： Digital storage

Modern applications of machine learning in quantum sciences

学校读者我要写书评

暂无评论

arXiv 2022年

作者： Dawid, Anna Arnold, Julian Requena, Borja Gresch, Alexander Plodzien, Marcin Donatella, Kaelan Nicoli, Kim A. Stornati, Paolo Koch, Rouven Büttner, Miriam Okula, Robert Muñoz–Gil, Gorka Vargas–Hernández, Rodrigo A. Cervera-Lierta, Alba Carrasquilla, Juan Dunjko, Vedran Gabrié, Marylou Huembeli, Patrick van Nieuwenburg, Evert Vicentini, Filippo Wang, Lei Wetzel, Sebastian J. Carleo, Giuseppe Greplová, Eliška Krems, Roman Marquardt, Florian Tomza, Michal Lewenstein, Maciej Dauphin, Alexandre Faculty of Physics University of Warsaw Poland ICFO - Institut de Ciències Fotòniques The Barcelona Institute of Science and Technology Castelldefels Barcelona08860 Spain Center for Computational Quantum Physics Flatiron Institute New York United States Department of Physics University of Basel Switzerland Institute for Theoretical Physics Heinrich Heine University Düsseldorf Germany Institute for Quantum Inspired and Quantum Optimization Hamburg University of Technology Germany Université de Paris CNRS Laboratoire Matériaux et Phénomènes Quantiques France Machine Learning Group Technische Universität Berlin Germany BIFOLD Berlin Institute for the Foundations of Learning and Data Berlin10587 Germany Department of Applied Physics Aalto University Espoo Finland Institute of Physics Albert-Ludwig University of Freiburg Germany International Centre for Theory of Quantum Technologies University of Gdańsk Poland Department of Algorithms and System Modeling Faculty of Electronics Faculty of Electronics Telecommunications and Informatics Gdańsk University of Technology Poland Institute for Theoretical Physics University of Innsbruck Austria Department of Chemistry University of Toronto Canada Vector Institute for Artificial Intelligence MaRS Centre Toronto Canada Department of Chemistry and Chemical Biology McMaster University Hamilton Canada Barcelona Supercomputing Center Spain LIACS Leiden University Netherlands CMAP École Polytechnique France Switzerland Menten AI Inc. Palo AltoCA United States Niels Bohr Institute Copenhagen Denmark CPHT CNRS École Polytechnique Institut Polytechnique de Paris PalaiseauF-91128 France Beijing National Lab for Condensed Matter Physics Institute of Physics Chinese Academy of Sciences Beijing China Songshan Lake Materials Laboratory Dongguan China Perimeter Institute for Theoretical Physics Waterloo Canada Kavli Institute of Nanoscience Delft University of Technology DelftNL-2600 GA Netherlands Department of

In this book, we provide a comprehensive introduction to the most recentadvances in the application of machine learning methods in quantum sciences. Wecover the use of deep learning and kernel methods in supervised, unsupervised,and reinforcement learning algorithms for phase classification, representationof many-body quantum states, quantum feedback control, and quantum circuitsoptimization. Moreover, we introduce and discuss more specialized topics suchas differentiable programming, generative models, statistical approach tomachine learning, and quantum machine learning. © 2022, CC BY.

关键词： Deep learning