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08/12/2023
A Conceptual Architecture for a Quantum-HPC Middleware
Quantum computing promises potential for science and industry by solving...
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07/15/2023
PSI/J: A Portable Interface for Submitting, Monitoring, and Managing Jobs
It is generally desirable for high-performance computing (HPC) applicati...
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03/31/2023
Workflows Community Summit 2022: A Roadmap Revolution
Scientific workflows have become integral tools in broad scientific comp...
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09/30/2022
FAIR for AI: An interdisciplinary, international, inclusive, and diverse community building perspective
A foundational set of findable, accessible, interoperable, and reusable ...
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08/31/2022
RAPTOR: Ravenous Throughput Computing
We describe the design, implementation and performance of the RADICAL-Pi...
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08/27/2022
The Ghost of Performance Reproducibility Past
The importance of ensemble computing is well established. However, execu...
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08/24/2022
AI-coupled HPC Workflows
Increasingly, scientific discovery requires sophisticated and scalable w...
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08/23/2022
Asynchronous Execution of Heterogeneous Tasks in AI-coupled HPC Workflows
Heterogeneous scientific workflows consist of numerous types of tasks an...
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01/19/2022
Workflows Community Summit: Tightening the Integration between Computing Facilities and Scientific Workflows
The importance of workflows is highlighted by the fact that they have un...
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01/10/2022
A Scalable Solution for Running Ensemble Simulations for Photovoltaic Energy
This chapter proposes and provides an in-depth discussion of a scalable ...
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10/05/2021
A Community Roadmap for Scientific Workflows Research and Development
The landscape of workflow systems for scientific applications is notorio...
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09/23/2021
Optimal Decision Making in High-Throughput Virtual Screening Pipelines
Effective selection of the potential candidates that meet certain condit...
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08/30/2021
ExaWorks: Workflows for Exascale
Exascale computers will offer transformative capabilities to combine dat...
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06/13/2021
Protein-Ligand Docking Surrogate Models: A SARS-CoV-2 Benchmark for Deep Learning Accelerated Virtual Screening
We propose a benchmark to study surrogate model accuracy for protein-lig...
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06/09/2021
Workflows Community Summit: Advancing the State-of-the-art of Scientific Workflows Management Systems Research and Development
Scientific workflows are a cornerstone of modern scientific computing, a...
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05/27/2021
RADICAL-Pilot and Parsl: Executing Heterogeneous Workflows on HPC Platforms
Executing scientific workflows with heterogeneous tasks on HPC platforms...
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04/10/2021
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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04/07/2021
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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04/07/2021
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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03/16/2021
Workflows Community Summit: Bringing the Scientific Workflows Community Together
Scientific workflows have been used almost universally across scientific...
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03/04/2021
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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02/26/2021
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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10/27/2020
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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10/20/2020
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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10/13/2020
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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05/28/2020
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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02/20/2020
Methods and Experiences for Developing Abstractions for Data-intensive, Scientific Applications
Developing software for scientific applications that require the integra...
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09/17/2019
DeepDriveMD: Deep-Learning Driven Adaptive Molecular Simulations for Protein Folding
Simulations of biological macromolecules play an important role in under...
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09/13/2019
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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09/08/2019
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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09/05/2019
Understanding ML driven HPC: Applications and Infrastructure
We recently outlined the vision of "Learning Everywhere" which captures ...
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06/28/2019
Parallel Performance of Molecular Dynamics Trajectory Analysis
The performance of biomolecular molecular dynamics (MD) simulations has ...
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05/28/2019
MolSSI and BioExcel Workflow Workshop 2018 Report
Workflows in biomolecular science are very important as they are intrica...
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05/23/2019
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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04/05/2019
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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03/24/2019
Middleware Building Blocks for Workflow Systems
This paper describes a building blocks approach to the design of scienti...
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02/27/2019
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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10/06/2018
Supporting High-Performance and High-Throughput Computing for Experimental Science
The advent of experimental science facilities, instruments and observato...
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08/02/2018
Synapse: Synthetic Application Profiler and Emulator
Motivated by the need to emulate workload execution characteristics on h...
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04/20/2018
Use Cases of Computational Reproducibility for Scientific Workflows at Exascale
We propose an approach for improved reproducibility that includes captur...
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04/12/2018
Adaptive Ensemble Biomolecular Simulations at Scale
Recent advances in both theory and methods have created opportunities to...
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04/12/2018
Implementing Adaptive Ensemble Biomolecular Applications at Scale
Many scientific problems require multiple distinct computational tasks t...
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01/26/2018
Pilot-Streaming: A Stream Processing Framework for High-Performance Computing
An increasing number of scientific applications rely on stream processin...
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01/23/2018
Task-parallel Analysis of Molecular Dynamics Trajectories
Different frameworks for implementing parallel data analytics applicatio...
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01/08/2018
Towards General Distributed Resource Selection
The advantages of distributing workloads and utilizing multiple distribu...
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01/05/2018
Design and Performance Characterization of RADICAL-Pilot on Titan
Many extreme scale scientific applications have workloads comprised of a...
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01/03/2018
Rapid, concurrent and adaptive extreme scale binding free energy calculation
The recently demonstrated ability to perform accurate, precise and rapid...
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12/26/2017
High-throughput Binding Affinity Calculations at Extreme Scales
Resistance to chemotherapy and molecularly targeted therapies is a major...
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12/01/2017
Learning Neural Markers of Schizophrenia Disorder Using Recurrent Neural Networks
Smart systems that can accurately diagnose patients with mental disorder...
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10/23/2017