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arXiv 2022年

作者： James, Jim Pruyne, Nathan Stan, Tiberiu Schwarting, Marcus Yeom, Jiwon Hong, Seungbum Voorhees, Peter Blaiszik, Ben Foster, Ian Data Science and Learning Division Argonne National Laboratory 9700 Cass Avenue LemontIL60439 United States Department of Materials Science and Engineering Northwestern University 2220 Campus Drive Cook Hall EvanstonIL60208 United States Department of Computer Science University of Chicago 5801 South Ellis Avenue ChicagoIL60637 United States Department of Materials Science and Engineering Korea Advanced Institute of Science and Technology Daejeon34141 Korea Republic of

Dendritic microstructures are ubiquitous in nature and are the primary solidification morphologies in metallic materials. Techniques such as x-ray computed tomography (XCT) have provided new insights into dendritic phase transformation phenomena. However, manual identification of dendritic morphologies in microscopy data can be both labor intensive and potentially ambiguous. The analysis of 3D datasets is particularly challenging due to their large sizes (terabytes) and the presence of artifacts scattered within the imaged volumes. In this study, we trained 3D convolutional neural networks (CNNs) to segment 3D datasets. Three CNN architectures were investigated, including a new 3D version of FCDense. We show that using hyperparameter optimization (HPO) and fine-tuning techniques, both 2D and 3D CNN architectures can be trained to outperform the previous state of the art. The 3D U-Net architecture trained in this study produced the best segmentations according to quantitative metrics (pixel-wise accuracy of 99.84% and a boundary displacement error of 0.58 pixels), while 3D FCDense produced the smoothest boundaries and best segmentations according to visual inspection. The trained 3D CNNs are able to segment entire 852 x 852 x 250 voxel 3D volumes in only ~60 seconds, thus hastening the progress towards a deeper understanding of phase transformation phenomena such as dendritic solidification. © 2022, CC BY.

关键词： Pixels

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Enabling End-to-End Secure Federated learning in Biomedical Research on Heterogeneous Computing Environments with APPFLx

arXiv

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arXiv 2023年

作者： Hoang, Trung-Hieu Fuhrman, Jordan Madduri, Ravi Li, Miao Chaturvedi, Pranshu Li, Zilinghan Kim, Kibaek Ryu, Minseok Chard, Ryan Huerta, E.A. Giger, Maryellen Department of Electrical and Computer Engineering Coordinated Science Laboratory University of Illinois at Urbana-Champaign Street UrbanaIL61801 United States University of Chicago ChicagoIL United States Data Science and Learning Division Argonne National Laboratory LemontIL United States Department of Computer Science University of Illinois at Urbana-Champaign Street UrbanaIL61801 United States School of Industrial and Systems Engineering Georgia Institute of Technology AtlantaGA United States School of Computing Augmented Intelligence Arizona State University TempeAZ United States

Facilitating large-scale, cross-institutional collaboration in biomedical machine learning projects requires a trustworthy and resilient federated learning (FL) environment to ensure that sensitive information such as protected health information is kept confidential. In this work, we introduce APPFLx, a low-code FL framework that enables the easy setup, configuration, and running of FL experiments across organizational and administrative boundaries while providing secure end-to-end communication, privacy-preserving functionality, and identity management. APPFLx is completely agnostic to the underlying computational infrastructure of participating clients. We demonstrate the capability of APPFLx as an easy-to-use framework for accelerating biomedical studies across institutions and healthcare systems while maintaining the protection of private medical data in two case studies: (1) predicting participant age from electrocardiogram (ECG) waveforms, and (2) detecting COVID-19 disease from chest radiographs. These experiments were performed securely across heterogeneous compute resources, including a mixture of on-premise high-performance computing and cloud computing, and highlight the role of federated learning in improving model generalizability and performance when aggregating data from multiple healthcare systems. Finally, we demonstrate that APPFLx serves as a convenient and easy-to-use framework for accelerating biomedical studies across institutions and healthcare system while maintaining the protection of private medical data. Copyright © 2023, The Authors. All rights reserved.

关键词： Privacy-preserving techniques

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Estimate the efficiency of multiprocessor's cash memory work algorithms

arXiv

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arXiv 2021年

作者： Hamada, Mohamed A. Abdallah, Abdelrahman International Information Technology University Almaty Almaty050000 Kazakhstan Department of Machine Learning & Data Science Satbayev University Almaty Almaty050013 Kazakhstan National Open Research Laboratory for Information and Space Technologies Satbayev University Almaty Almaty050013 Kazakhstan

Many computer systems for calculating the proper organization of memory are among the most critical issues. Using a tier cache memory (along with branching prediction) is an effective means of increasing modern multi-core processors' performance. Designing high-performance processors is a complex task and requires preliminary verification and analysis of the model level, usually used in analytical and simulation modeling. The refinement of extreme programming is an unfortunate challenge. Few experts disagree with the synthesis of access points. This article demonstrates that Internet QoS and 16-bit architectures are always incompatible, but it's the same situation for write-back caches. The solution to this problem can be implemented by analyzing simulation models of different complexity in combination with the analytical evaluation of individual algorithms. This work is devoted to designing a multi-parameter simulation model of a multi-process for evaluating the performance of cache memory algorithms and the optimality of the structure. Optimization of the structures and algorithms of the cache memory allows you to accelerate the interaction of the memory process and improve the performance of the entire system. © 2021, CC BY.

关键词： Cache memory

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A generative artificial intelligence framework based on a molecular diffusion model for the design of metal–organic frameworks for carbon capture

arXiv

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arXiv 2023年

作者： Park, Hyun Yan, Xiaoli Zhu, Ruijie Huerta, Eliu A. Chaudhuri, Santanu Cooper, Donny Foster, Ian Tajkhorshid, Emad Data Science and Learning Division Argonne National Laboratory LemontIL60439 United States Theoretical and Computational Biophysics Group NIH Resource Center for Macromolecular Modeling and Visualization Beckman Institute for Advanced Science and Technology University of Illinois at Urbana-Champaign UrbanaIL61801 United States Center for Biophysics and Quantitative Biology University of Illinois at Urbana-Champaign UrbanaIL61801 United States Multiscale Materials and Manufacturing Lab University of Illinois Chicago ChicagoIL60607 United States Department of Materials Science and Engineering Northwestern University EvanstonIL60208 United States Department of Computer Science University of Chicago ChicagoIL60637 United States Department of Physics University of Illinois at Urbana-Champaign UrbanaIL61801 United States Computational Science and Engineering Data Science and AI Department TotalEnergies EP Research & Technology USA LLC HoustonTX77002 United States Department of Biochemistry University of Illinois at Urbana-Champaign UrbanaIL61801 United States

Metal–organic frameworks (MOFs) exhibit great promise for CO2 capture. However, finding the best performing materials poses computational and experimental grand challenges in view of the vast chemical space of potential building blocks. Here, we introduce GHP-MOFassemble, a generative artificial intelligence (AI), high performance framework for the rational and accelerated design of MOFs with high CO2 adsorption capacity and synthesizable linkers. GHP-MOFassemble generates novel linkers, assembled with one of three pre-selected metal nodes (Cu paddlewheel, Zn paddlewheel, Zn tetramer) into MOFs in a primitive cubic topology. GHP-MOFassemble screens and validates AI-generated MOFs for uniqueness, synthesizability, structural validity, uses molecular dynamics simulations to study their stability and chemical consistency, and crystal graph neural networks and Grand Canonical Monte Carlo simulations to quantify their CO2 adsorption capacities. We present the top six AI-generated MOFs with CO2 capacities greater than 2m molg−1, i.e., higher than 96.9% of structures in the hypothetical MOF dataset. Copyright © 2023, The Authors. All rights reserved.

关键词： Carbon dioxide

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NGenE 2021: Electrochemistry Is Everywhere

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ACS ENERGY LETTERS 2022年第1期7卷 368-374页

作者： Cabana, Jordi Alaan, Thomas Crabtree, George W. Hatzell, Marta C. Manthiram, Karthish Steingart, Daniel A. Zenyuk, Iryna Jiao, Feng Vojvodic, Aleksandra Yang, Jenny Y. Balsara, Nitash P. Persson, Kristin A. Siegel, Donald J. Haynes, Christy L. Mauzeroll, Janine Shen, Mei Venton, B. Jill Balke, Nina Rodriguez-Lopez, Joaquin Rolison, Debra R. Shahbazian-Yassar, Reza Srinivasan, Venkat Chaudhuri, Santanu Couet, Adrien Hattrick-Simpers, Jason Department of Chemistry University of Illinois at Chicago Chicago Illinois 60607 United States Department of Physics University of Illinois at Chicago Chicago Illinois 60607 United States Joint Center for Energy Storage Research Argonne National Laboratory Lemont Illinois 60439 United States George W. Woodruff School of Mechanical Engineering Georgia Institute of Technology Atlanta Georgia 30332 United States Division of Chemistry and Chemical Engineering California Institute of Technology Pasadena California 91125 United States Department of Chemical Engineering Columbia University New York New York 10027 United States Columbia Electrochemical Energy Center Columbia University New York New York 10027 United States Department of Earth and Environmental Engineering Columbia University New York New York 10027 United States Department of Chemical and Biomolecular Engineering University of California Irvine California 92697 United States Center for Catalytic Science and Technology Department of Chemical and Biomolecular Engineering University of Delaware Newark Delaware 19716 United States Department of Chemical and Biomolecular Engineering University of Pennsylvania Philadelphia Pennsylvania 19104 United States Department of Chemistry University of California Irvine California 92697 United States Department of Chemical and Biomolecular Engineering University of California Berkeley California 94720 United States Materials Science Division Lawrence Berkeley National Laboratory Berkeley California 94720 United States Molecular Foundry Lawrence Berkeley National Laboratory Berkeley California 94720 United States Department of Materials Science and Engineering University of California Berkeley California 94720 United States Walker Department of Mechanical Engineering University of Texas at Austin Austin Texas 78712 United States Department of Chemistry University of Minnesota Minneapolis Minnesota 55455 United States Department of Chemistry McGill

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Computationally Efficient Approximations for Matrix-based Rényi's Entropy

arXiv

引用

arXiv 2021年

作者： Gong, Tieliang Dong, Yuxin Yu, Shujian Dong, Bo The School of Computer Science and Technology Xi'an Jiaotong University Shaanxi Provincial Key Laboratory of Big Data Knowledge Engineering Xi’an710049 China The Machine Learning Group UiT - The Arctic University of Norway Department of Computer Science Vrije University Amsterdam Amsterdam Netherlands

The recently developed matrix-based Rényi's αorder entropy enables measurement of information in data simply using the eigenspectrum of symmetric positive semi-definite (PSD) matrices in reproducing kernel Hilbert space, without estimation of the underlying data distribution. This intriguing property makes this new information measurement widely adopted in multiple statistical inference and learning tasks. However, the computation of such quantity involves the trace operator on a PSD matrix G to power α (i.e., tr(Gα)), with a normal complexity of nearly O(n3), which severely hampers its practical usage when the number of samples (i.e., n) is large. In this work, we present computationally efficient approximations to this new entropy functional that can reduce its complexity to even significantly less than O(n2). To this end, we leverage the recent progress on Randomized Numerical Linear Algebra, developing Taylor, Chebyshev and Lanczos approximations to tr(Gα) for arbitrary values of α by converting it into a matrix-vector multiplication problem. We also establish the connection between the matrix-based Rényi's entropy and PSD matrix approximation, which enables exploiting both clustering and block low-rank structure of G to further reduce the computational cost. We theoretically provide approximation accuracy guarantees and illustrate the properties for different approximations. Large-scale experimental evaluations on both synthetic and real-world data corroborate our theoretical findings, showing promising speedup with negligible loss in accuracy. Copyright © 2021, The Authors. All rights reserved.

关键词： Matrix algebra

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Frontal effective connectivity increases with task demands and time on task: a Dynamic Causal Model of electrocorticogram in macaque monkeys

arXiv

引用

arXiv 2022年

作者： Wegner, Katharina Wilson, Charles R.E. Procyk, Emmanuel Friston, Karl J. Van de Steen, Frederik Pinotsis, Dimitris A. Marinazzo, Daniele Department of Data Analysis Ghent University Belgium Université Claude Bernard Lyon 1 Inserm Stem Cell and Brain Research Institute U1208 France The Wellcome Centre for Human Neuroimaging London United Kingdom AIMS laboratory Vrije Universiteit Brussel Brussels Belgium Centre for Mathematical Neuroscience and Psychology Department of Psychology City-University of London London United Kingdom The Picower Institute for Learning & Memory Department of Brain and Cognitive Sciences Massachusetts Institute of Technology CambridgeMA02139 United States

We apply Dynamic Causal Models to electrocorticogram recordings from two macaque monkeys performing a problem-solving task that engages working memory, and induces time-on-task effects. We thus provide a computational account of changes in effective connectivity within two regions of the fronto-parietal network, the dorsolateral prefrontal cortex and the pre-supplementary motor area. We find that forward connections between the two regions increased in strength when task demands increased, and as the experimental session progressed. Similarities in the effects of task demands and time on task allow us to interpret changes in frontal connectivity in terms of increased attentional effort allocation that compensates cognitive fatigue. © 2022, CC BY.

关键词： Electrophysiology

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14 Examples of How LLMs Can Transform Materials Science and Chemistry: A Reflection on a Large Language Model Hackathon

arXiv

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arXiv 2023年

作者： Jablonka, Kevin Maik Ai, Qianxiang Al-Feghali, Alexander Badhwar, Shruti Bocarsly, Joshua D. Bran, Andres M. Bringuier, Stefan Brinson, L. Catherine Choudhary, Kamal Circi, Defne Cox, Sam de Jong, Wibe A. Evans, Matthew L. Gastellu, Nicolas Genzling, Jerome Gil, María Victoria Gupta, Ankur K. Hong, Zhi Imran, Alishba Kruschwitz, Sabine Labarre, Anne Lála, Jakub Liu, Tao Ma, Steven Majumdar, Sauradeep Merz, Garrett W. Moitessier, Nicolas Moubarak, Elias Mouriño, Beatriz Pelkie, Brenden Pieler, Michael Ramos, Mayk Caldas Ranković, Bojana Rodriques, Samuel G. Sanders, Jacob N. Schwaller, Philippe Schwarting, Marcus Shi, Jiale Smit, Berend Smith, Ben E. Van Herck, Joren Völker, Christoph Ward, Logan Warren, Sean Weiser, Benjamin Zhang, Sylvester Zhang, Xiaoqi Zia, Ghezal Ahmad Scourtas, Aristana Schmidt, K.J. Foster, Ian White, Andrew D. Blaiszik, Ben Sion Valais Switzerland Department of Chemical Engineering Massachusetts Institute of Technology CambridgeMA02139 United States Department of Chemistry McGill University MontrealQC Canada Reincarnate Inc. United States Yusuf Hamied Department of Chemistry University of Cambridge Lensfield Road CambridgeCB2 1EW United Kingdom Lausanne Switzerland Lausanne Switzerland San Diego CA United States Mechanical Engineering and Materials Science Duke University United States Material Measurement Laboratory National Institute of Standards and Technology MD20899 United States Department of Chemical Engineering University of Rochester United States Applied Mathematics and Computational Research Division Lawrence Berkeley National Laboratory BerkeleyCA94720 United States UCLouvain Chemin des Étoiles 8 Louvain-la-Neuve1348 Belgium Matgenix SRL 185 Rue Armand Bury Gozée 6534 Belgium CSIC Francisco Pintado Fe 26 Oviedo33011 Spain Department of Computer Science University of Chicago ChicagoIL60637 United States Computer Science University of California Berkeley BerkeleyCA94704 United States Bundesanstalt für Materialforschung und -Prüfung Unter den Eichen 87 Berlin12205 Germany Francis Crick Institute 1 Midland Rd LondonNW1 1AT United Kingdom American Family Insurance Data Science Institute University of Wisconsin-Madison MadisonWI53706 United States Department of Chemical Engineering University of Washington SeattleWA98105 United States *** Stability.AI United Kingdom Department of Chemistry and Biochemistry University of California Los AngelesCA90095 United States Department of Computer Science University of Chicago ChicagoIL60490 United States Data Science and Learning Division Argonne National Lab United States Globus University of Chicago Data Science and Learning Division Argonne National Lab United States Department of Computer Science University of Chicago Data Science and Learning Division Argonne National Lab United

Large-language models (LLMs) such as GPT-4 caught the interest of many scientists. Recent studies suggested that these models could be useful in chemistry and materials science. To explore these possibilities, we organized a hackathon. This article chronicles the projects built as part of this hackathon. Participants employed LLMs for various applications, including predicting properties of molecules and materials, designing novel interfaces for tools, extracting knowledge from unstructured data, and developing new educational applications. The diverse topics and the fact that working prototypes could be generated in less than two days highlight that LLMs will profoundly impact the future of our fields. The rich collection of ideas and projects also indicates that the applications of LLMs are not limited to materials science and chemistry but offer potential benefits to a wide range of scientific disciplines. © 2023, CC BY.

关键词： Computational linguistics

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OLSR+: A new routing method based on fuzzy logic in flying ad-hoc networks (FANETs)

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Vehicular Communications 2022年 36卷

作者： Rahmani, Amir Masoud Ali, Saqib Yousefpoor, Efat Yousefpoor, Mohammad Sadegh Javaheri, Danial Lalbakhsh, Pooia Hassan Ahmed, Omed Hosseinzadeh, Mehdi Lee, Sang-Woong Future Technology Research Center National Yunlin University of Science and Technology Yunlin Taiwan Department of Information Systems College of Economics and Political Science Sultan Qaboos University Al Khoudh Muscat Oman Department of Computer Engineering Dezful Branch Islamic Azad University Dezful Iran Department of Computer Engineering Chosun University Gwangju 61452 South Korea Department of Data Science and Artificial Intelligence Faculty of Information Technology Monash University Clayton 3800 VIC Australia Department of Information Technology University of Human Development Sulaymaniyah Iraq Pattern Recognition and Machine Learning Lab Gachon University 1342 Seongnamdaero Sujeonggu Seongnam 13120 South Korea

Flying ad-hoc networks (FANETs) have many applications in military, industrial and agricultural areas. Due to specific features of FANETs, such as high-speed nodes, low density of nodes in the network, and rapid changes in the topology, most routing protocols designed for mobile ad hoc networks (MANETs) or vehicular ad hoc networks (VANETs) are not compatible with FANETs. In this paper, we propose a fuzzy logic-based routing approach called OLSR+ for FANETs. In this scheme, we seek to improve the optimized link state routing protocol (OLSR) so that it can efficiently be used in FANETs. OLSR+ includes four main phases: 1) Discovering neighboring nodes. In this phase, we propose a new and efficient technique for estimating the lifetime of the link between two unmanned ariel vehicles (UAVs) based on the link quality, distance, relative velocity, and movement direction. 2) Selecting multipoint relays (MPRs). In this phase, we present a fuzzy mechanism for selecting a set of MPR nodes. According to this mechanism, when a node has higher residual energy, higher link lifetime, and more neighborhood degree compared to others, it achieves more fitness to be selected as MPR. 3) Discovering the network topology. In this phase, we modify the format of the topology control (TC) message and add two fields, including route energy and route lifetime to this message. 4) Calculating the routing table. In OLSR+, we consider two parameters, including route energy and route lifetime, for establishing stable paths. Finally, we simulate OLSR+ using NS3 and compare its performance with two methods, namely greedy optimized link state routing (G-OLSR) and optimized link state routing (OLSR). The simulation results show that OLSR+ successfully reduces delay compared to G-OLSR and OLSR. In addition, it has higher packet delivery rate and throughput than others. Also, it improves energy consumption in the network. However, OLSR+ has more routing overhead than G-OLSR. © 2022 Elsevier Inc.

关键词： Artificial intelligence (AI) Flying ad hoc networks (FANETs) Fuzzy logic Routing Unmanned ariel vehicles (UAVs)

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Four paradigms in learning analytics: Why paradigm convergence matters

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Computers and Education: Artificial Intelligence 2021年 2卷

作者： Baker, Ryan S. Gašević, Dragan Karumbaiah, Shamya Graduate School of Education University of Pennsylvania 3700 Walnut Street PhiladelphiaPA19104 United States Centre for Learning Analytics at Monash Faculty of Information Technology Monash University 20 Exhibition Walk ClaytonVIC3800 Australia Department of Data Science and Artificial Intelligence Faculty of Information Technology Monash University 20 Exhibition Walk ClaytonVIC3800 Australia

learning analytics has matured significantly since its early days. The field has rapidly grown in terms of the reputation of its publication venues, established a vibrant community, and has demonstrated an increasing impact on policy and practice. However, the boundaries of the field are still being explored by many researchers in a bid to determine what differentiates a contribution in learning analytics from contributions in related fields, which also center around data in education. In this paper, we propose that instead of emphasizing the examination of differences, a healthy development of the field should focus on collaboration and be informed by the developments in related fields. Specifically, the paper presents a framework for analysis how contemporary fields focused on the study of data in education influence trends in learning analytics. The framework is focused on the methodological paradigms that each of the fields is primarily based on – i.e., essentialist, entatitive/reductionst, ontological/dialectical, and existentialist. The paper uses the proposed framework to analyze how learning analytics (ontological) is being methodologically influenced by recent trends in the fields of educational data mining (entatitive), quantitative ethnography (existentialist), and learning at scale (essentialist). Based on the results of the analysis, this paper identifies gaps in the literature that warrant future research. © 2021 The Author(s)

关键词： data mining

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