Talk: In Situ Data Analytics for Next Generation Molecular Dynamics Workflows
Dr. Michela Taufer, University of Tennessee Knoxville
Abstract: Molecular dynamics (MD) simulations study important phenomena in chemistry, materials science, molecular biology, and drug design. They are also one of the most common simulations on petascale and, it is likely they will be equally common on exascale machines as those machines become more widely available. Next-generation supercomputers will have dramatically higher performance than current systems, generating more data that needs to be analyzed (i.e., in terms of number and length of molecular dynamics trajectories). The coordination of data generation and analysis cannot rely on manual, centralized approaches as it does now.
This talk presents an interdisciplinary approach to tackle the data challenges of MD simulations. Through the creation of novel data analytics algorithms for in situ data analysis of relevant structural molecular properties, the definition of MD-based machine learning (ML) techniques to automatically identify the molecular domains where the properties reside at runtime, and the integration of both algorithms and techniques into MD workflows at the extreme scale, we revolutionize data generation and analysis. By harnessing knowledge from MD simulations in situ, we transform MD workflows on next-generation supercomputers, enabling the workflows to steer MD simulations to more promising areas of the simulation space, identify the data that should be written to disk in underprovisioned parallel file systems, and index data for retrieval and postsimulation analysis.
Bio: Michela Taufer is an ACM Distinguished Scientist and holds the Jack Dongarra Professorship in High Performance Computing in the Department of Electrical Engineering and Computer Science at the University of Tennessee Knoxville (UTK). She earned her undergraduate degrees in Computer Engineering from the University of Padova (Italy) and her doctoral degree in Computer Science from the Swiss Federal Institute of Technology or ETH (Switzerland). From 2003 to 2004 she was a La Jolla Interfaces in Science Training Program (LJIS) Postdoctoral Fellow at the University of California San Diego (UCSD) and The Scripps Research Institute (TSRI), where she worked on interdisciplinary projects in computer systems and computational chemistry. Taufer has a long history of interdisciplinary work with scientists. Her research interests include software applications and their advanced programmability in heterogeneous computing (i.e., multi-core platforms and GPUs); cloud computing and volunteer computing; and performance analysis, modeling and optimization of multi-scale applications. She has been serving as the principal investigator of several NSF collaborative projects. She also has significant experience in mentoring a diverse population of students on interdisciplinary research. Taufer’s training expertise includes efforts to spread high-performance computing participation in undergraduate education and research as well as efforts to increase the interest and participation of diverse populations in interdisciplinary studies.
Talk: Cache Efficient Computing
Dr. Sartaj Sahni, University of Florida, Gainesville
Abstract: Although data caches were introduced in the mid-sixties to hide the growing gap between processor and memory speeds, few algorithm designers account for the presence of caches in modern computers. The focus of algorithm design remains operation counts while largely ignoring memory accesses. This talk will explore the impact that caches have on the performance of applications. We shall demonstrate the effectiveness of reorganizing computations so as to reduce the number of cache misses thereby reducing the number of memory accesses. Applications such as Nussinov’s RNA folding and the Value Iteration method for reinforcement learning will be used for illustrative purposes.
Bio: Sartaj Sahni is a Distinguished Professor of Computer and Information Sciences and Engineering at the University of Florida. He is also a member of the European Academy of Sciences, a Fellow of IEEE, ACM, AAAS, and Minnesota Supercomputer Institute, and a Distinguished Alumnus of the Indian Institute of Technology, Kanpur. In 1997, he was awarded the IEEE Computer Society Taylor L. Booth Education Award “for contributions to Computer Science and Engineering education in the areas of data structures, algorithms, and parallel algorithms”, and in 2003, he was awarded the IEEE Computer Society W. Wallace McDowell Award “for contributions to the theory of NP-hard and NP-complete problems”. Dr. Sahni was awarded the 2003 ACM Karl Karlstrom Outstanding Educator Award for “outstanding contributions to computing education through inspired teaching, development of courses and curricula for distance education, contributions to professional societies, and authoring significant textbooks in several areas including discrete mathematics, data structures, algorithms, and parallel and distributed computing.” Dr. Sahni has published over three hundred research papers and written 15 texts. His research publications are on the design and analysis of efficient algorithms, parallel computing, interconnection networks, design automation, and medical algorithms. He is a past Editor-in-Chief of ACM Computing Surveys.
Talk: Managing Resource in Edge Ecosystems: Challenges and Open Issues
Dr. Albert Zomaya, University of Sydney, Sydney
Abstract: Recent technological trends such as Industry 4.0 introduced new challenges that push the limit of current computer and networking architectures. It demands the connection of thousands, if not millions, of sensors and mobile devices coupled with optimized operations to automate various operations inside factories. This led to the new era of Internet of Things (IoTs) where lightweight (possibly mobile) devices are envisaged to send vital information to cloud data centres (mobile and fixed infrastructure) for further processing and decision making.
Current cloud computing systems, however, are not able to efficiently digest and process collected information from IoT devices with strict response requests for two main reasons: (1) the round trip delay between IoT devices to the processing engines of cloud could exceed an application’s threshold, and (2) network links to cloud resources could be clogged when IoT devices flush data in an uncoordinated fashion. Fog and Edge Computing are two solutions to address both of the previous problems. Though designed to alleviate the same problem, they have fundamental differences that make adopting one more applicable than the other.
This talk will overview the practical concerns of exploiting Edge Computing to realize today’s IoT implementations through tackling the most important obstacles that hinder their adoption. First, production of applicable network (fixed and mobile) latency models to capture all elements of IoT platforms. Second, building a holistic Edge ecosystem to orchestrate various inter-related layers of IoT platforms, including connectivity, big-data analytics, and workload optimization. Third, proposing viable solutions that can actually be implemented in IoT-based applications, such as, vehicular networks, preventative maintenance, health, energy, to name a few.
Bio: Albert Y. ZOMAYA is Chair Professor of High-Performance Computing & Networking in the School of Computer Science and Director of the Centre for Distributed and High-Performance Computing at the University of Sydney. To date, he has published > 600 scientific papers and articles and is (co-)author/editor of >30 books. A sought-after speaker, he has delivered >250 keynote addresses, invited seminars, and media briefings. His research interests span several areas in parallel and distributed computing and complex systems. He is currently the Editor in Chief of the ACM Computing Surveys and served in the past as Editor in Chief of the IEEE Transactions on Computers (2010-2014) and the Founding Editor in Chief of the IEEE Transactions on Sustainable Computing (2016-2020).
Professor Zomaya is a decorated scholar with numerous accolades including Fellowship of the IEEE, the American Association for the Advancement of Science, and the Institution of Engineering and Technology (UK). Also, he is an Elected Fellow of the Royal Society of New South Wales and an Elected Foreign Member of Academia Europaea. He is the recipient of the1997 Edgeworth David Medal from the Royal Society of New South Wales for outstanding contributions to Australian Science, the IEEE Technical Committee on Parallel Processing Outstanding Service Award (2011), IEEE Technical Committee on Scalable Computing Medal for Excellence in Scalable Computing (2011), IEEE Computer Society Technical Achievement Award (2014), ACM MSWIM Reginald A. Fessenden Award (2017), and the New South Wales Premier’s Prize of Excellence in Engineering and Information and Communications Technology (2019).
Talk: to be defined.
Dr. Ricardo Bianchini, Microsoft Research
Talk: to be defined.
Dr. Leandro Marzulo and Dr. Mauricio Pilla, Google, Inc