Related papers: Experiences with managing data parallel computatio…
Given the severity of the SARS-CoV-2 pandemic, a major challenge is to rapidly repurpose existing approved drugs for clinical interventions. While a number of data-driven and experimental approaches have been suggested in the context of…
Multi-modal MRI offers valuable complementary information for diagnosis and treatment; however, its utility is limited by prolonged scanning times. To accelerate the acquisition process, a practical approach is to reconstruct images of the…
COVID-19 has fast-paced drug re-positioning for its treatment. This work builds computational models for the same. The aim is to assist clinicians with a tool for selecting prospective antiviral treatments. Since the virus is known to…
Scientific workflows process extensive data sets over clusters of independent nodes, which requires a complex stack of infrastructure components, especially a resource manager (RM) for task-to-node assignment, a distributed file system…
In this paper, we formulate the new multi-objective coverage (MOC) problem where our goal is to identify a small set of representative samples whose predicted outcomes broadly cover the feasible multi-objective space. This problem is of…
COVID-19 has claimed more 1 million lives and resulted in over 40 million infections. There is an urgent need to identify drugs that can inhibit SARS-CoV-2. In response, the DOE recently established the Medical Therapeutics project as part…
We describe the Pan-STARRS Moving Object Processing System (MOPS), a modern software package that produces automatic asteroid discoveries and identifications from catalogs of transient detections from next-generation astronomical survey…
GROMACS is one of the most widely used HPC software packages using the Molecular Dynamics (MD) simulation technique. In this work, we quantify GROMACS parallel performance using different configurations, HPC systems, and FFT libraries…
Our understanding of the physics of biological molecules, such as proteins and DNA, is limited because the approximations we usually apply to model inert materials are not in general applicable to soft, chemically inhomogeneous systems. The…
Typical biomolecular systems such as cellular membranes, DNA, and protein complexes are highly charged. Thus, efficient and accurate treatment of electrostatic interactions is of great importance in computational modelling of such systems.…
For decades, advances in electronics were directly driven by the scaling of CMOS transistors according to Moore's law. However, both the CMOS scaling and the classical computer architecture are approaching fundamental and practical limits,…
Covalent Organic Frameworks (COFs) are versatile two-dimensional (2D) materials for flexible electronics, catalysis, and sensing, owing to their tunable architectures and large surface areas. However, like most materials, COFs inevitably…
Many forms of programmable matter have been proposed for various tasks. We use an abstract model of self-organizing particle systems for programmable matter which could be used for a variety of applications, including smart paint and…
We introduce and discuss a hybrid quantum-mechanics molecular-mechanics (QM-MM) approach for Car-Parrinello DFT simulations with pseudopotentials and planewaves basis, designed for the treatment of periodic systems. In this implementation…
For millimeter wave (mmWave) massive multiple-input multiple-output (MIMO) systems, hybrid processing architecture is usually used to reduce the complexity and cost, which poses a very challenging issue in channel estimation. In this paper,…
Cache-assisted ultra-dense mobile edge computing (MEC) networks are a promising solution for meeting the increasing demands of numerous Internet-of-Things mobile devices (IMDs). To address the complex interferences caused by small base…
This paper describes the algorithm and examines the performance of an IMRT beam-angle optimization (BAO) system. In this algorithm successive sets of beam angles are selected from a set of predefined directions using a fast simulated…
Cryptographic operations are an essential component of cloud security architectures; their comprehensive performance characterization across different cloud services, hardware architectures, and programming language implementations remains…
Optimization of materials performance for specific applications often requires balancing multiple aspects of materials functionality. Even for the cases where generative physical model of material behavior is known and reliable, this often…
With the aim of establishing a framework to efficiently perform the practical application of quantum chemistry simulation on near-term quantum devices, we envision a hybrid quantum--classical framework for leveraging problem decomposition…