Search Results for author: Jumana Dakka

Found 2 papers, 1 papers with code

Concurrent and Adaptive Extreme Scale Binding Free Energy Calculations

1 code implementation3 Jan 2018 Jumana Dakka, Kristof Farkas-Pall, Matteo Turilli, David W Wright, Peter V Coveney, Shantenu Jha

This paper makes three main contributions: (1) shows the importance of adaptive execution for ensemble-based free energy protocols to improve binding affinity accuracy; (2) presents and characterizes HTBAC -- a software system that enables the scalable and adaptive execution of binding affinity protocols at scale; and (3) for a widely used free-energy protocol (TIES), shows improvements in the accuracy of simulations for a fixed amount of resource, or reduced resource consumption for a fixed accuracy as a consequence of adaptive execution.

Distributed, Parallel, and Cluster Computing

Learning Neural Markers of Schizophrenia Disorder Using Recurrent Neural Networks

no code implementations1 Dec 2017 Jumana Dakka, Pouya Bashivan, Mina Gheiratmand, Irina Rish, Shantenu Jha, Russell Greiner

Smart systems that can accurately diagnose patients with mental disorders and identify effective treatments based on brain functional imaging data are of great applicability and are gaining much attention.

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