Shantenu Jha

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Associate Professor at Rutgers University, a member ofthe Graduate Faculty in the School of Informatics at the University of Edinburgh (UK), and a Visiting Scientist at University College London.

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...
06/13/2021 ∙ by Austin Clyde, et al. ∙ 0 ∙ share

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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...
06/09/2021 ∙ by Rafael Ferreira da Silva, et al. ∙ 0 ∙ share

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RADICAL-Pilot and Parsl: Executing Heterogeneous Workflows on HPC Platforms

Executing scientific workflows with heterogeneous tasks on HPC platforms...
05/27/2021 ∙ by Aymen Alsaadi, et al. ∙ 0 ∙ share

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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...
04/10/2021 ∙ by Alexander Brace, et al. ∙ 20 ∙ share

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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...
04/07/2021 ∙ by Andre Luckow, et al. ∙ 0 ∙ share

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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, ...
04/07/2021 ∙ by Andre Luckow, et al. ∙ 0 ∙ share

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Workflows Community Summit: Bringing the Scientific Workflows Community Together

Scientific workflows have been used almost universally across scientific...
03/16/2021 ∙ by Rafael Ferreira da Silva, et al. ∙ 0 ∙ share

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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...
03/04/2021 ∙ by Agastya P. Bhati, et al. ∙ 0 ∙ share

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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...
02/26/2021 ∙ by Andre Merzky, et al. ∙ 0 ∙ share

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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...
10/27/2020 ∙ by Aymen Al Saadi, et al. ∙ 0 ∙ share

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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...
10/20/2020 ∙ by Hyungro Lee, et al. ∙ 0 ∙ share

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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...
10/13/2020 ∙ by Aymen Al Saadi, et al. ∙ 0 ∙ share

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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...
05/28/2020 ∙ by Yadu Babuji, et al. ∙ 57 ∙ share

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Methods and Experiences for Developing Abstractions for Data-intensive, Scientific Applications

Developing software for scientific applications that require the integra...
02/20/2020 ∙ by Andre Luckow, et al. ∙ 0 ∙ share

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DeepDriveMD: Deep-Learning Driven Adaptive Molecular Simulations for Protein Folding

Simulations of biological macromolecules play an important role in under...
09/17/2019 ∙ by Hyungro Lee, et al. ∙ 0 ∙ share

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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...
09/13/2019 ∙ by Andre Luckow, et al. ∙ 0 ∙ share

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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...
09/08/2019 ∙ by Matteo Turilli, et al. ∙ 0 ∙ share

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Understanding ML driven HPC: Applications and Infrastructure

We recently outlined the vision of "Learning Everywhere" which captures ...
09/05/2019 ∙ by Geoffrey Fox, et al. ∙ 0 ∙ share

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Parallel Performance of Molecular Dynamics Trajectory Analysis

The performance of biomolecular molecular dynamics (MD) simulations has ...
06/28/2019 ∙ by Mahzad Khoshlessan, et al. ∙ 0 ∙ share

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MolSSI and BioExcel Workflow Workshop 2018 Report

Workflows in biomolecular science are very important as they are intrica...
05/28/2019 ∙ by Levi N. Naden, et al. ∙ 0 ∙ share

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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...
05/23/2019 ∙ by Ioannis Paraskevakos, et al. ∙ 0 ∙ share

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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...
04/05/2019 ∙ by Vivek Balasubramanian, et al. ∙ 0 ∙ share

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Middleware Building Blocks for Workflow Systems

This paper describes a building blocks approach to the design of scienti...
03/24/2019 ∙ by Matteo Turilli, et al. ∙ 0 ∙ share

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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...
02/27/2019 ∙ by Geoffrey Fox, et al. ∙ 0 ∙ share

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Supporting High-Performance and High-Throughput Computing for Experimental Science

The advent of experimental science facilities, instruments and observato...
10/06/2018 ∙ by E. A. Huerta, et al. ∙ 0 ∙ share

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Synapse: Synthetic Application Profiler and Emulator

Motivated by the need to emulate workload execution characteristics on h...
08/02/2018 ∙ by Andre Merzky, et al. ∙ 0 ∙ share

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Use Cases of Computational Reproducibility for Scientific Workflows at Exascale

We propose an approach for improved reproducibility that includes captur...
04/20/2018 ∙ by Line Pouchard, et al. ∙ 0 ∙ share

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Adaptive Ensemble Biomolecular Simulations at Scale

Recent advances in both theory and methods have created opportunities to...
04/12/2018 ∙ by Vivek Balasubramanian, et al. ∙ 0 ∙ share

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Implementing Adaptive Ensemble Biomolecular Applications at Scale

Many scientific problems require multiple distinct computational tasks t...
04/12/2018 ∙ by Vivek Balasubramanian, et al. ∙ 0 ∙ share

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Pilot-Streaming: A Stream Processing Framework for High-Performance Computing

An increasing number of scientific applications rely on stream processin...
01/26/2018 ∙ by Andre Luckow, et al. ∙ 0 ∙ share

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Task-parallel Analysis of Molecular Dynamics Trajectories

Different frameworks for implementing parallel data analytics applicatio...
01/23/2018 ∙ by Ioannis Paraskevakos, et al. ∙ 0 ∙ share

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Towards General Distributed Resource Selection

The advantages of distributing workloads and utilizing multiple distribu...
01/08/2018 ∙ by Ming Tai Ha, et al. ∙ 0 ∙ share

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Design and Performance Characterization of RADICAL-Pilot on Titan

Many extreme scale scientific applications have workloads comprised of a...
01/05/2018 ∙ by Andre Merzky, et al. ∙ 0 ∙ share

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Rapid, concurrent and adaptive extreme scale binding free energy calculation

The recently demonstrated ability to perform accurate, precise and rapid...
01/03/2018 ∙ by Jumana Dakka, et al. ∙ 0 ∙ share

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High-throughput Binding Affinity Calculations at Extreme Scales

Resistance to chemotherapy and molecularly targeted therapies is a major...
12/26/2017 ∙ by Jumana Dakka, et al. ∙ 0 ∙ share

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Learning Neural Markers of Schizophrenia Disorder Using Recurrent Neural Networks

Smart systems that can accurately diagnose patients with mental disorder...
12/01/2017 ∙ by Jumana Dakka, et al. ∙ 0 ∙ share

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Harnessing the Power of Many: Extensible Toolkit for Scalable Ensemble Applications

Many scientific problems require multiple distinct computational tasks t...
10/23/2017 ∙ by Vivek Balasubramanian, et al. ∙ 0 ∙ share

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Toward Common Components for Open Workflow Systems

The role of scalable high-performance workflows and flexible workflow ma...
10/18/2017 ∙ by Jay Jay Billings, et al. ∙ 0 ∙ share

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Shantenu Jha

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