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Recent advances and applications of deep learning methods in materials science

npj Computational Materials 2022年第1期8卷 548-573页

作者： Kamal Choudhary Brian DeCost Chi Chen Anubhav Jain Francesca Tavazza Ryan Cohn Cheol Woo Park Alok Choudhary Ankit Agrawal Simon J.L.Billinge Elizabeth Holm Shyue Ping Ong Chris Wolverton Materials Science and Engineering Division National Institute of Standards and TechnologyGaithersburgMD20899USA Theiss Research La JollaCA92037USA DeepMaterials LLC Silver SpringMD20906USA Material Measurement Science Division National Institute of Standards and TechnologyGaithersburgMD20899USA Department of NanoEngineering University of California San DiegoSan DiegoCA92093USA Energy Technologies Area Lawrence Berkeley National LaboratoryBerkeleyCAUSA Department of Materials Science and Engineering Carnegie Mellon UniversityPittsburghPA15213USA Department of Materials Science and Engineering Northwestern UniversityEvanstonIL60208USA Department of Electrical and Computer Engineering Northwestern UniversityEvanstonIL60208USA Department of Applied Physics and Applied Mathematics and the Data Science Institute Fu Foundation School of Engineering and Applied SciencesColumbia UniversityNew YorkNY10027USA

Deep learning(DL)is one of the fastest-growing topics in materials data science,with rapidly emerging applications spanning atomistic,image-based,spectral,and textual data *** allows analysis of unstructured data and automated identification of *** recent development of large materials databases has fueled the application of DL methods in atomistic prediction in *** contrast,advances in image and spectral data have largely leveraged synthetic data enabled by high-quality forward models as well as by generative unsupervised DL *** this article,we present a high-level overview of deep learning methods followed by a detailed discussion of recent developments of deep learning in atomistic simulation,materials imaging,spectral analysis,and natural language *** each modality we discuss applications involving both theoretical and experimental data,typical modeling approaches with their strengths and limitations,and relevant publicly available software and *** conclude the review with a discussion of recent cross-cutting work related to uncertainty quantification in this field and a brief perspective on limitations,challenges,and potential growth areas for DL methods in materials science.

关键词： learning limitations textual

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Efficient Privacy-Preserving ML for IoT: Cluster-Based Split Federated Learning Scheme for Non-IID Data 7

Efficient Privacy-Preserving ML for IoT: Cluster-Based Split...

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7th Cyber Security in Networking Conference, CSNet 2023

作者： Arafeh, Mohamad Wazzeh, Mohamad Ould-Slimane, Hakima Talhi, Chamseddine Mourad, Azzam Otrok, Hadi Department of Software and It Engineering Montreal Canada Department of Mathematics and Computer Science Canada New York University Division of Science Abu Dhabi United Arab Emirates Cyber Security Systems and Applied Ai Research Center Lebanese American University Department of Csm Beirut Lebanon Khalifa University Department of Eecs Abu Dhabi United Arab Emirates

ISBN: (纸本)9798350342871

This paper proposes a scheme addressing the challenges of integrating privacy-preserving distributed machine learning in the Internet of Things (IoT) context while improving the efficiency of the learning process and accelerating the convergence of the model. Specifically, it addresses the presence of non-independent and identically distributed (Non-IID) data and device heterogeneity, which occurs during parallel training and are common characteristics of IoT environments. In this context, SplitFed is a privacy-preserving technique that combines Federated Learning (FL) and Split Learning (SL) to enable fast and privacy-preserving model training on IoT devices. Through parallelism, FL allows fast and parallel model training. Furthermore, SL enables weak devices to train models through model splitting. However, SplitFed suffers from the increasing convergence time due to the FL parallelism introducing Non-IID and stragglers issues. In this paper, we aim to address the aforementioned problems by proposing a clustering parallelization scheme. As such, similar clients are combined based on their weight divergence and considered a single FL unit addressing the Non-IID problem. Moreover, to improve time efficiency and overcome the stragglers' presence, we offer a second clustering stage that separates clients by efficiency and uses FedAsync for model aggregation. © 2023 IEEE.

关键词： Internet of things

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Recent advances in particle swarm optimization analysis and understanding 2021 21

Recent advances in particle swarm optimization analysis and ...

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2021 Genetic and Evolutionary Computation Conference, GECCO 2021

作者： Engelbrecht, A P Cleghorn, C W Stellenbosch University Department of Industrial Engineering South Africa Division of Computer Science Stellenbosch University South Africa University of the Witwatersrand School of Computer Science and Applied Mathematics South Africa

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Unbiased Estimation using Underdamped Langevin Dynamics

arXiv

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arXiv 2022年

作者： Ruzayqat, Hamza Chada, Neil K. Jasra, Ajay Applied Mathematics and Computational Science Program Computer Electrical and Mathematical Sciences and Engineering Division King Abdullah University of Science and Technology Thuwal23955-6900 Saudi Arabia

In this work we consider the unbiased estimation of expectations w.r.t. probability measures that have non-negative Lebesgue density, and which are known point-wise up-to a normalizing constant. We focus upon developing an unbiased method via the underdamped Langevin dynamics, which has proven to be popular of late due to applications in statistics and machine learning. Specifically in continuous-time, the dynamics can be constructed so that as the time goes to infinity they admit the probability of interest as a stationary measure. In many cases, time-discretized versions of the underdamped Langevin dynamics are used in practice which are run only with a fixed number of iterations. We develop a novel scheme based upon doubly randomized estimation as in [17, 19], which requires access only to time-discretized versions of the dynamics. The proposed scheme aims to remove the dicretization bias and the bias resulting from running the dynamics for a finite number of iterations. We prove, under standard assumptions, that our estimator is of finite variance and either has finite expected cost, or has finite cost with a high probability. To illustrate our theoretical findings we provide numerical experiments which verify our theory, which include challenging examples from Bayesian statistics and statistical *** Codes 60J22, 65C05, 65C40, 82C31, 62G08, 35Q56 © 2022, CC BY.

关键词： Dynamics

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Bayesian Spectral Graph Denoising with Smoothness Prior

Bayesian Spectral Graph Denoising with Smoothness Prior

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Annual Conference on Information sciences and Systems (CISS)

作者： Sam Leone Xingzhi Sun Michael Perlmutter Smita Krishnaswamy Program for Applied Mathematics Yale University Department of Computer Science Yale University Department of Mathematics Boise State University Department of Genetics Yale School of Medicine Wu Tsai Institute Yale University FAIR Meta AI Computational Biology and Bioinformatics Program Yale University

Here we consider the problem of denoising features associated to complex data, modeled as signals on a graph, via a smoothness prior. This is motivated in part by settings such as single-cell RNA where the data is very high-dimensional, but its structure can be captured via an affinity graph. This allows us to utilize ideas from graph signal processing. In particular, we present algorithms for the cases where the signal is perturbed by Gaussian noise, dropout, and uniformly distributed noise. The signals are assumed to follow a prior distribution defined in the frequency domain which favors signals which are smooth across the edges of the graph. By pairing this prior distribution with our three models of noise generation, we propose Maximum A Posteriori (M.A.P.) estimates of the true signal in the presence of noisy data and provide algorithms for computing the M.A.P. Finally, we demonstrate the algorithms’ ability to effectively restore signals from white noise on image data and from severe dropout in single-cell RNA sequence data.

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Automated, efficient and model-free inference for randomized clinical trials via data-driven covariate adjustment

arXiv

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arXiv 2024年

作者： Van Lancker, Kelly Díaz, Iván Vansteelandt, Stijn Department of Applied Mathematics Computer Science and Statistics Ghent University Ghent Belgium Division of Biostatistics Department of Population Health New York University School of Medicine NY United States

In May 2023, the U.S. Food and Drug Administration (FDA) released guidance for industry on "Adjustment for Covariates in Randomized Clinical Trials for Drugs and Biological Products". Covariate adjustment is a statistical analysis method for improving precision and power in clinical trials by adjusting for pre-specified, prognostic baseline variables. Though recommended by the FDA and the European Medicines Agency (EMA), many trials do not exploit the available information in baseline variables or make use only of the baseline measurement of the outcome. This is likely (partly) due to the regulatory mandate to pre-specify baseline covariates for adjustment, leading to challenges in determining appropriate covariates and their functional forms. We will explore the potential of automated data-adaptive methods, such as machine learning algorithms, for covariate adjustment, addressing the challenge of pre-specification. Specifically, our approach allows the use of complex models or machine learning algorithms without compromising the interpretation or validity of the treatment effect estimate and its corresponding standard error, even in the presence of misspecified outcome working models. This contrasts the majority of competing works which assume correct model specification for the validity of standard errors. Our proposed estimators either necessitate ultra-sparsity in the outcome model (which can be relaxed by limiting the number of predictors in the model) or necessitate integration with sample splitting to enhance their performance. As such, we will arrive at simple estimators and standard errors for the marginal treatment effect in randomized clinical trials, which exploit data-adaptive outcome predictions based on prognostic baseline covariates, and have low (or no) bias in finite samples even when those predictions are themselves biased. We provide a detailed methodology overview as well as empirical study results. The findings offer a promising avenue for impr

关键词： Specifications

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End-to-End Protocol for High-Quality QAOA Parameters with Few Shots

arXiv

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arXiv 2024年

作者： Hao, Tianyi He, Zichang Shaydulin, Ruslan Larson, Jeffrey Pistoia, Marco Global Technology Applied Research JPMorganChase New YorkNY10017 United States Mathematics and Computer Science Division Argonne National Laboratory LemontIL60439 United States

The quantum approximate optimization algorithm (QAOA) is a quantum heuristic for combinatorial optimization that has been demonstrated to scale better than state-of-the-art classical solvers for some problems. For a given problem instance, QAOA performance depends crucially on the choice of the parameters. While average-case optimal parameters are available in many cases, meaningful performance gains can be obtained by fine-tuning these parameters for a given instance. This task is especially challenging, however, when the number of circuit executions (shots) is limited. In this work, we develop an end-to-end protocol that combines multiple parameter settings and fine-tuning techniques. We use large-scale numerical experiments to optimize the protocol for the shot-limited setting and observe that optimizers with the simplest internal model (linear) perform best. We implement the optimized pipeline on a trapped-ion processor using up to 32 qubits and 5 QAOA layers, and we demonstrate that the pipeline is robust to small amounts of hardware noise. To the best of our knowledge, these are the largest demonstrations of QAOA parameter fine-tuning on a trapped-ion processor in terms of 2-qubit gate count. Copyright © 2024, The Authors. All rights reserved.

关键词： Trapped ions

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Multilevel Monte Carlo for a class of Partially Observed Processes in Neuroscience

arXiv

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arXiv 2023年

作者： Maama, Mohamed Jasra, Ajay Kamatani, Kengo Applied Mathematics and Computational Science Program Computer Electrical and Mathematical Sciences and Engineering Division King Abdullah University of Science and Technology Thuwal23955-6900 Saudi Arabia School of Data Science The Chinese University of Hong Kong CN Shenzhen China Institute of Statistical Mathematics Tokyo190-0014 Japan

In this paper we consider Bayesian parameter inference associated to a class of partially observed stochastic differential equations (SDE) driven by jump processes. Such type of models can be routinely found in applications, of which we focus upon the case of neuroscience. The data are assumed to be observed regularly in time and driven by the SDE model with unknown parameters. In practice the SDE may not have an analytically tractable solution and this leads naturally to a time-discretization. We adapt the multilevel Markov chain Monte Carlo method of [15], which works with a hierarchy of time discretizations and show empirically and theoretically that this is preferable to using one single time discretization. The improvement is in terms of the computational cost needed to obtain a pre-specified numerical error. Our approach is illustrated on models applied to examples of Bayesian inference problems using both simulated and real observed data from neuroscience. Copyright © 2023, The Authors. All rights reserved.

关键词： Stochastic systems

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Numerical evidence against advantage with quantum fidelity kernels on classical data

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Physical Review A 2023年第6期107卷 062417-062417页

作者： Lucas Slattery Ruslan Shaydulin Shouvanik Chakrabarti Marco Pistoia Sami Khairy Stefan M. Wild Department of Physics University of Illinois Urbana-Champaign Champaign Illinois 61820 USA Mathematics and Computer Science Division Argonne National Laboratory Lemont Illinois 60439 USA Global Technology Applied Research JPMorgan Chase New York New York 10017 USA Applied Mathematics and Computational Research Division Lawrence Berkeley National Laboratory Berkeley California 94720 USA

Quantum machine learning techniques are commonly considered one of the most promising candidates for demonstrating practical quantum advantage. In particular, quantum kernel methods have been demonstrated to be able to learn certain classically intractable functions efficiently if the kernel is well aligned with the target function. In the more general case, quantum kernels are known to suffer from exponential “flattening” of the spectrum as the number of qubits grows, preventing generalization and necessitating the control of the inductive bias by hyperparameters. We show that the general-purpose hyperparameter-tuning techniques proposed to improve the generalization of quantum kernels lead to the kernel becoming well approximated by a classical kernel, removing the possibility of quantum advantage. We provide extensive numerical evidence for this phenomenon utilizing multiple previously studied quantum feature maps and both synthetic and real data. Our results show that unless novel techniques are developed to control the inductive bias of quantum kernels, they are unlikely to provide a quantum advantage on classical data that lacks special structure.

关键词： Machine learning Quantum computation

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Imaging atomic-scale chemistry from fused multi-modal electron microscopy

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npj Computational Materials 2022年第1期8卷 164-171页

作者： Jonathan Schwartz Zichao Wendy Di Yi Jiang Alyssa J.Fielitz Don-Hyung Ha Sanjaya D.Perera Ismail El Baggari Richard D.Robinson Jeffrey A.Fessler Colin Ophus Steve Rozeveld Robert Hovden Department of Materials Science and Engineering University of MichiganAnn ArborMIUSA Mathematics and Computer Science Division Argonne National LaboratoryLemontILUSA Advanced Photon Source Facility Argonne National LaboratoryLemontILUSA Dow Chemical Co. MidlandMIUSA Department of Material Science and Engineering Cornell UniversityIthacaNew YorkUSA School of Integrative Engineering Chung-Ang UniversitySeoulRepublic of Korea Department of Physics Cornell UniversityIthacaNYUSA The Rowland Institute at Harvard CambridgeMAUSA Department of Electrical Engineering and Computer Science University of MichiganAnn ArborMIUSA National Center for Electron Microscopy Lawrence Berkeley National LaboratoryMolecular FoundryBerkeleyCAUSA Applied Physics Program University of MIchiganAnn ArborMIUnited States

Efforts to map atomic-scale chemistry at low doses with minimal noise using electron microscopes are fundamentally limited by inelastic ***,fused multi-modal electron microscopy offers high signal-to-noise ratio(SNR)recovery of material chemistry at nano-and atomic-resolution by coupling correlated information encoded within both elastic scattering(high-angle annular dark-field(HAADF))and inelastic spectroscopic signals(electron energy loss(EELS)or energy-dispersive x-ray(EDX)).By linking these simultaneously acquired signals,or modalities,the chemical distribution within nanomaterials can be imaged at significantly lower doses with existing detector *** many cases,the dose requirements can be reduced by over one order of *** high SNR recovery of chemistry is tested against simulated and experimental atomic resolution data of heterogeneous nanomaterials.

关键词： materials chemistry fused

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