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Achieving 100X faster simulations of complex biological phenomena by coupling ML to HPC ensembles
The use of ML methods to dynamically steer ensemble-based simulations pr...
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Pilot-Edge: Distributed Resource Management Along the Edge-to-Cloud Continuum
Many science and industry IoT applications necessitate data processing a...
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Exploring Task Placement for Edge-to-Cloud Applications using Emulation
A vast and growing number of IoT applications connect physical devices, ...
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Workflows Community Summit: Bringing the Scientific Workflows Community Together
Scientific workflows have been used almost universally across scientific...
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Pandemic Drugs at Pandemic Speed: Accelerating COVID-19 Drug Discovery with Hybrid Machine Learning- and Physics-based Simulations on High Performance Computers
The race to meet the challenges of the global pandemic has served as a r...
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Design and Performance Characterization of RADICAL-Pilot on Leadership-class Platforms
Many extreme scale scientific applications have workloads comprised of a...
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Comparing Workflow Application Designs for High Resolution Satellite Image Analysis
Very High Resolution satellite and aerial imagery are used to monitor an...
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Scalable HPC and AI Infrastructure for COVID-19 Therapeutics
COVID-19 has claimed more 1 million lives and resulted in over 40 millio...
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IMPECCABLE: Integrated Modeling PipelinE for COVID Cure by Assessing Better LEads
The drug discovery process currently employed in the pharmaceutical indu...
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Targeting SARS-CoV-2 with AI- and HPC-enabled Lead Generation: A First Data Release
Researchers across the globe are seeking to rapidly repurpose existing d...
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Methods and Experiences for Developing Abstractions for Data-intensive, Scientific Applications
Developing software for scientific applications that require the integra...
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DeepDriveMD: Deep-Learning Driven Adaptive Molecular Simulations for Protein Folding
Simulations of biological macromolecules play an important role in under...
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Performance Characterization and Modeling of Serverless and HPC Streaming Applications
Experiment-in-the-Loop Computing (EILC) requires support for numerous ty...
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Characterizing the Performance of Executing Many-tasks on Summit
Many scientific workloads are comprised of many tasks, where each task i...
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Understanding ML driven HPC: Applications and Infrastructure
We recently outlined the vision of "Learning Everywhere" which captures ...
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Parallel Performance of Molecular Dynamics Trajectory Analysis
The performance of biomolecular molecular dynamics (MD) simulations has ...
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MolSSI and BioExcel Workflow Workshop 2018 Report
Workflows in biomolecular science are very important as they are intrica...
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Workflow Design Analysis for High Resolution Satellite Image Analysis
Ecological sciences are using imagery from a variety of sources to monit...
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RADICAL-Cybertools: Middleware Building Blocks for Scalable Science
RADICAL-Cybertools (RCT) are a set of software systems that serve as mid...
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Middleware Building Blocks for Workflow Systems
This paper describes a building blocks approach to the design of scienti...
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Learning Everywhere: Pervasive Machine Learning for Effective High-Performance Computation
The convergence of HPC and data-intensive methodologies provide a promis...
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Supporting High-Performance and High-Throughput Computing for Experimental Science
The advent of experimental science facilities, instruments and observato...
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Synapse: Synthetic Application Profiler and Emulator
Motivated by the need to emulate workload execution characteristics on h...
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Use Cases of Computational Reproducibility for Scientific Workflows at Exascale
We propose an approach for improved reproducibility that includes captur...
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Adaptive Ensemble Biomolecular Simulations at Scale
Recent advances in both theory and methods have created opportunities to...
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Implementing Adaptive Ensemble Biomolecular Applications at Scale
Many scientific problems require multiple distinct computational tasks t...
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Pilot-Streaming: A Stream Processing Framework for High-Performance Computing
An increasing number of scientific applications rely on stream processin...
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Task-parallel Analysis of Molecular Dynamics Trajectories
Different frameworks for implementing parallel data analytics applicatio...
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Towards General Distributed Resource Selection
The advantages of distributing workloads and utilizing multiple distribu...
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Design and Performance Characterization of RADICAL-Pilot on Titan
Many extreme scale scientific applications have workloads comprised of a...
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Rapid, concurrent and adaptive extreme scale binding free energy calculation
The recently demonstrated ability to perform accurate, precise and rapid...
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High-throughput Binding Affinity Calculations at Extreme Scales
Resistance to chemotherapy and molecularly targeted therapies is a major...
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Learning Neural Markers of Schizophrenia Disorder Using Recurrent Neural Networks
Smart systems that can accurately diagnose patients with mental disorder...
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Harnessing the Power of Many: Extensible Toolkit for Scalable Ensemble Applications
Many scientific problems require multiple distinct computational tasks t...
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Toward Common Components for Open Workflow Systems
The role of scalable high-performance workflows and flexible workflow ma...
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