Machine Learning Science and Technology最新文献

{"title":"A comprehensive machine learning-based investigation for the index-value prediction of 2G HTS coated conductor tapes","authors":"Shahin Alipour Bonab, Giacomo Russo, Antonio Morandi and Mohammad Yazdani-Asrami","doi":"10.1088/2632-2153/ad45b1","DOIUrl":"https://doi.org/10.1088/2632-2153/ad45b1","url":null,"abstract":"Index-value, or so-called n-value prediction is of paramount importance for understanding the superconductors’ behaviour specially when modeling of superconductors is needed. This parameter is dependent on several physical quantities including temperature, the magnetic field’s density and orientation, and affects the behaviour of high-temperature superconducting devices made out of coated conductors in terms of losses and quench propagation. In this paper, a comprehensive analysis of many machine learning (ML) methods for estimating the n-value has been carried out. The results demonstrated that cascade forward neural network (CFNN) excels in this scope. Despite needing considerably higher training time when compared to the other attempted models, it performs at the highest accuracy, with 0.48 root mean squared error (RMSE) and 99.72% Pearson coefficient for goodness of fit (R-squared). In contrast, the rigid regression method had the worst predictions with 4.92 RMSE and 37.29% R-squared. Also, random forest, boosting methods, and simple feed forward neural network can be considered as a middle accuracy model with faster training time than CFNN. The findings of this study not only advance modeling of superconductors but also pave the way for applications and further research on ML plug-and-play codes for superconducting studies including modeling of superconducting devices.","PeriodicalId":33757,"journal":{"name":"Machine Learning Science and Technology","volume":null,"pages":null},"PeriodicalIF":6.8,"publicationDate":"2024-05-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140931911","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Learning a general model of single phase flow in complex 3D porous media","authors":"Javier E Santos, Agnese Marcato, Qinjun Kang, Mohamed Mehana, Daniel O’Malley, Hari Viswanathan, Nicholas Lubbers","doi":"10.1088/2632-2153/ad45af","DOIUrl":"https://doi.org/10.1088/2632-2153/ad45af","url":null,"abstract":"Modeling effective transport properties of 3D porous media, such as permeability, at multiple scales is challenging as a result of the combined complexity of the pore structures and fluid physics—in particular, confinement effects which vary across the nanoscale to the microscale. While numerical simulation is possible, the computational cost is prohibitive for realistic domains, which are large and complex. Although machine learning (ML) models have been proposed to circumvent simulation, none so far has simultaneously accounted for heterogeneous 3D structures, fluid confinement effects, and multiple simulation resolutions. By utilizing numerous computer science techniques to improve the scalability of training, we have for the first time developed a general flow model that accounts for the pore-structure and corresponding physical phenomena at scales from Angstrom to the micrometer. Using synthetic computational domains for training, our ML model exhibits strong performance (<italic toggle=\"yes\">R</italic>\u0000² = 0.9) when tested on extremely diverse real domains at multiple scales.","PeriodicalId":33757,"journal":{"name":"Machine Learning Science and Technology","volume":null,"pages":null},"PeriodicalIF":6.8,"publicationDate":"2024-05-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140931932","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Closed-loop Koopman operator approximation","authors":"Steven Dahdah, James Richard Forbes","doi":"10.1088/2632-2153/ad45b0","DOIUrl":"https://doi.org/10.1088/2632-2153/ad45b0","url":null,"abstract":"This paper proposes a method to identify a Koopman model of a feedback-controlled system given a known controller. The Koopman operator allows a nonlinear system to be rewritten as an infinite-dimensional linear system by viewing it in terms of an infinite set of lifting functions. A finite-dimensional approximation of the Koopman operator can be identified from data by choosing a finite subset of lifting functions and solving a regression problem in the lifted space. Existing methods are designed to identify open-loop systems. However, it is impractical or impossible to run experiments on some systems, such as unstable systems, in an open-loop fashion. The proposed method leverages the linearity of the Koopman operator, along with knowledge of the controller and the structure of the closed-loop (CL) system, to simultaneously identify the CL and plant systems. The advantages of the proposed CL Koopman operator approximation method are demonstrated in simulation using a Duffing oscillator and experimentally using a rotary inverted pendulum system. An open-source software implementation of the proposed method is publicly available, along with the experimental dataset generated for this paper.","PeriodicalId":33757,"journal":{"name":"Machine Learning Science and Technology","volume":null,"pages":null},"PeriodicalIF":6.8,"publicationDate":"2024-05-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140932006","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Accuracy vs memory advantage in the quantum simulation of stochastic processes","authors":"Leonardo Banchi","doi":"10.1088/2632-2153/ad444a","DOIUrl":"https://doi.org/10.1088/2632-2153/ad444a","url":null,"abstract":"Many inference scenarios rely on extracting relevant information from known data in order to make future predictions. When the underlying stochastic process satisfies certain assumptions, there is a direct mapping between its exact classical and quantum simulators, with the latter asymptotically using less memory. Here we focus on studying whether such quantum advantage persists when those assumptions are not satisfied, and the model is doomed to have imperfect accuracy. By studying the trade-off between accuracy and memory requirements, we show that quantum models can reach the same accuracy with less memory, or alternatively, better accuracy with the same memory. Finally, we discuss the implications of this result for learning tasks.","PeriodicalId":33757,"journal":{"name":"Machine Learning Science and Technology","volume":null,"pages":null},"PeriodicalIF":6.8,"publicationDate":"2024-05-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140932078","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Machine learned environment-dependent corrections for a spds∗ empirical tight-binding basis","authors":"Daniele Soccodato, Gabriele Penazzi, Alessandro Pecchia, Anh-Luan Phan, Matthias Auf der Maur","doi":"10.1088/2632-2153/ad4510","DOIUrl":"https://doi.org/10.1088/2632-2153/ad4510","url":null,"abstract":"Empirical tight-binding (ETB) methods have become a common choice to simulate electronic and transport properties for systems composed of thousands of atoms. However, their performance is profoundly dependent on the way the empirical parameters were fitted, and the found parametrizations often exhibit poor transferability. In order to mitigate some of the the criticalities of this method, we introduce a novel Δ-learning scheme, called MLΔTB. After being trained on a custom data set composed of <italic toggle=\"yes\">ab-initio</italic> band structures, the framework is able to correlate the local atomistic environment to a correction on the on-site ETB parameters, for each atom in the system. The converged algorithm is applied to simulate the electronic properties of random GaAsSb alloys, and displays remarkable agreement both with experimental and <italic toggle=\"yes\">ab-initio</italic> test data. Some noteworthy characteristics of MLΔTB include the ability to be trained on few instances, to be applied on 3D supercells of arbitrary size, to be rotationally invariant, and to predict physical properties that are not exhibited by the training set.","PeriodicalId":33757,"journal":{"name":"Machine Learning Science and Technology","volume":null,"pages":null},"PeriodicalIF":6.8,"publicationDate":"2024-05-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140931909","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Physics-informed neural networks for an optimal counterdiabatic quantum computation","authors":"Antonio Ferrer-Sánchez, Carlos Flores-Garrigos, Carlos Hernani-Morales, José J Orquín-Marqués, Narendra N Hegade, Alejandro Gomez Cadavid, Iraitz Montalban, Enrique Solano, Yolanda Vives-Gilabert, José D Martín-Guerrero","doi":"10.1088/2632-2153/ad450f","DOIUrl":"https://doi.org/10.1088/2632-2153/ad450f","url":null,"abstract":"A novel methodology that leverages physics-informed neural networks to optimize quantum circuits in systems with <inline-formula>\u0000<tex-math><?CDATA $mathrm{N}_{mathrm{Q}}$?></tex-math>\u0000<mml:math overflow=\"scroll\"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant=\"normal\">N</mml:mi></mml:mrow><mml:mrow><mml:mrow><mml:mi mathvariant=\"normal\">Q</mml:mi></mml:mrow></mml:mrow></mml:msub></mml:mrow></mml:math>\u0000<inline-graphic xlink:href=\"mlstad450fieqn1.gif\" xlink:type=\"simple\"></inline-graphic>\u0000</inline-formula> qubits by addressing the counterdiabatic (CD) protocol is introduced. The primary purpose is to employ physics-inspired deep learning techniques for accurately modeling the time evolution of various physical observables within quantum systems. To achieve this, we integrate essential physical information into an underlying neural network to effectively tackle the problem. Specifically, the imposition of the solution to meet the principle of least action, along with the hermiticity condition on all physical observables, among others, ensuring the acquisition of appropriate CD terms based on underlying physics. This approach provides a reliable alternative to previous methodologies relying on classical numerical approximations, eliminating their inherent constraints. The proposed method offers a versatile framework for optimizing physical observables relevant to the problem, such as the scheduling function, gauge potential, temporal evolution of energy levels, among others. This methodology has been successfully applied to 2-qubit representing <inline-formula>\u0000<tex-math><?CDATA $mathrm{H}_{2}$?></tex-math>\u0000<mml:math overflow=\"scroll\"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant=\"normal\">H</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>\u0000<inline-graphic xlink:href=\"mlstad450fieqn2.gif\" xlink:type=\"simple\"></inline-graphic>\u0000</inline-formula> molecule using the STO-3G basis, demonstrating the derivation of a desirable decomposition for non-adiabatic terms through a linear combination of Pauli operators. This attribute confers significant advantages for practical implementation within quantum computing algorithms.","PeriodicalId":33757,"journal":{"name":"Machine Learning Science and Technology","volume":null,"pages":null},"PeriodicalIF":6.8,"publicationDate":"2024-05-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140931908","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Towards a machine-learned Poisson solver for low-temperature plasma simulations in complex geometries","authors":"Ihda Chaerony Siffa, Markus M Becker, Klaus-Dieter Weltmann and Jan Trieschmann","doi":"10.1088/2632-2153/ad4230","DOIUrl":"https://doi.org/10.1088/2632-2153/ad4230","url":null,"abstract":"Poisson’s equation plays an important role in modeling many physical systems. In electrostatic self-consistent low-temperature plasma (LTP) simulations, Poisson’s equation is solved at each simulation time step, which can amount to a significant computational cost for the entire simulation. In this paper, we describe the development of a generic machine-learned Poisson solver specifically designed for the requirements of LTP simulations in complex 2D reactor geometries on structured Cartesian grids. Here, the reactor geometries can consist of inner electrodes and dielectric materials as often found in LTP simulations. The approach leverages a hybrid CNN-transformer network architecture in combination with a weighted multiterm loss function. We train the network using highly randomized synthetic data to ensure the generalizability of the learned solver to unseen reactor geometries. The results demonstrate that the learned solver is able to produce quantitatively and qualitatively accurate solutions. Furthermore, it generalizes well on new reactor geometries such as reference geometries found in the literature. To increase the numerical accuracy of the solutions required in LTP simulations, we employ a conventional iterative solver to refine the raw predictions, especially to recover the high-frequency features not resolved by the initial prediction. With this, the proposed learned Poisson solver provides the required accuracy and is potentially faster than a pure GPU-based conventional iterative solver. This opens up new possibilities for developing a generic and high-performing learned Poisson solver for LTP systems in complex geometries.","PeriodicalId":33757,"journal":{"name":"Machine Learning Science and Technology","volume":null,"pages":null},"PeriodicalIF":6.8,"publicationDate":"2024-05-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140888473","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Distilling particle knowledge for fast reconstruction at high-energy physics experiments","authors":"A Bal, T Brandes, F Iemmi, M Klute, B Maier, V Mikuni and T K Årrestad","doi":"10.1088/2632-2153/ad43b1","DOIUrl":"https://doi.org/10.1088/2632-2153/ad43b1","url":null,"abstract":"Knowledge distillation is a form of model compression that allows artificial neural networks of different sizes to learn from one another. Its main application is the compactification of large deep neural networks to free up computational resources, in particular on edge devices. In this article, we consider proton-proton collisions at the High-Luminosity Large Hadron Collider (HL-LHC) and demonstrate a successful knowledge transfer from an event-level graph neural network (GNN) to a particle-level small deep neural network (DNN). Our algorithm, DistillNet, is a DNN that is trained to learn about the provenance of particles, as provided by the soft labels that are the GNN outputs, to predict whether or not a particle originates from the primary interaction vertex. The results indicate that for this problem, which is one of the main challenges at the HL-LHC, there is minimal loss during the transfer of knowledge to the small student network, while improving significantly the computational resource needs compared to the teacher. This is demonstrated for the distilled student network on a CPU, as well as for a quantized and pruned student network deployed on an field programmable gate array. Our study proves that knowledge transfer between networks of different complexity can be used for fast artificial intelligence (AI) in high-energy physics that improves the expressiveness of observables over non-AI-based reconstruction algorithms. Such an approach can become essential at the HL-LHC experiments, e.g. to comply with the resource budget of their trigger stages.","PeriodicalId":33757,"journal":{"name":"Machine Learning Science and Technology","volume":null,"pages":null},"PeriodicalIF":6.8,"publicationDate":"2024-05-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140888488","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A multiscale and multicriteria generative adversarial network to synthesize 1-dimensional turbulent fields","authors":"Carlos Granero Belinchon and Manuel Cabeza Gallucci","doi":"10.1088/2632-2153/ad43b3","DOIUrl":"https://doi.org/10.1088/2632-2153/ad43b3","url":null,"abstract":"This article introduces a new neural network stochastic model to generate a 1-dimensional stochastic field with turbulent velocity statistics. Both the model architecture and training procedure ground on the Kolmogorov and Obukhov statistical theories of fully developed turbulence, so guaranteeing descriptions of (1) energy distribution, (2) energy cascade and (3) intermittency across scales in agreement with experimental observations. The model is a generative adversarial network (GAN) with multiple multiscale optimization criteria. First, we use three physics-based criteria: the variance, skewness and flatness of the increments of the generated field, that retrieve respectively the turbulent energy distribution, energy cascade and intermittency across scales. Second, the GAN criterion, based on reproducing statistical distributions, is used on segments of different length of the generated field. Furthermore, to mimic multiscale decompositions frequently used in turbulence’s studies, the model architecture is fully convolutional with kernel sizes varying along the multiple layers of the model. To train our model, we use turbulent velocity signals from grid turbulence at Modane wind tunnel.","PeriodicalId":33757,"journal":{"name":"Machine Learning Science and Technology","volume":null,"pages":null},"PeriodicalIF":6.8,"publicationDate":"2024-05-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140881389","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Atomic force microscopy simulations for CO-functionalized tips with deep learning","authors":"Jaime Carracedo-Cosme, Prokop Hapala and Rubén Pérez","doi":"10.1088/2632-2153/ad3ee6","DOIUrl":"https://doi.org/10.1088/2632-2153/ad3ee6","url":null,"abstract":"Atomic force microscopy (AFM) operating in the frequency modulation mode with a metal tip functionalized with a CO molecule is able to image the internal structure of molecules with an unprecedented resolution. The interpretation of these images is often difficult, making the support of theoretical simulations important. Current simulation methods, particularly the most accurate ones, require expertise and resources to perform ab initio calculations for the necessary inputs (i.e charge density and electrostatic potential of the molecule). Here, we propose a computationally inexpensive and fast alternative to the physical simulation of these AFM images based on a conditional generative adversarial network (CGAN), that avoids all force calculations, and uses as the only input a 2D ball–and–stick depiction of the molecule. We discuss the performance of the model when trained with different subsets extracted from the previously published QUAM-AFM database. Our CGAN reproduces accurately the intramolecular contrast observed in the simulated images for quasi–planar molecules, but has limitations for molecules with a substantial internal corrugation, due to the strictly 2D character of the input.","PeriodicalId":33757,"journal":{"name":"Machine Learning Science and Technology","volume":null,"pages":null},"PeriodicalIF":6.8,"publicationDate":"2024-05-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140840481","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}