12 papers · ranked by Valyu relevance
A. V. Baranov, E. A. Kiselev, B. M. Shabanov, A. A. Sorokin + 1 more
'P. N. Telegin'] Abstract—Performance of supercomputer depends on the quality of resource manager, one of its functions is assignment of jobs to the nodes of clusters or MPP computers. Parts of parallel programs interact with each other with different intensity, and mapping of program to supercomputer nodes influence…
Valerie Engelmayer, Dobrik Georgiev, Petar Veličković
Neural algorithmic reasoners are parallel processors. Teaching them sequential algorithms contradicts this nature, rendering a significant share of their computations redundant. Parallel algorithms however may exploit their full computational power, therefore requiring fewer layers to be executed. This drastically…
Donald S. Ene, V.I.E Anireh
- Evaluating how well a whole system or set of subsystems performs is one of the primary objectives of performance testing. We can tell via performance assessment if the architecture implementation meets the design objectives. Performance evaluations of several parallel algorithms are compared in this study. Both…
Jesper Larsson Träff
These lecture notes are designed to accompany an imaginary, virtual, undergraduate, one or two semester course on fundamentals of Parallel Computing as well as to serve as background and reference for graduate courses on High-Performance Computing, parallel algorithms and shared-memory multiprocessor programming. They…
Michael T. Goodrich, Vinesh Sridhar
Embedded systems and Internet of Things (IoT) applications motivate in-place parallel algorithms, which avoid allocating additional shared memory past the input. Work by Gu, Obeya, and Shun [APOCS '21] defines a family of PIP (parallel in-place) models and parallel algorithms that eschew auxiliary memory at high…
Rajendra Purohit, K. R. Chowdhary, Sunıl Dutt Purohıt
—Arrival of multicore systems has enforced a new scenario in computing, the parallel and distributed algorithms are fast replacing the older sequential algorithms, with many challenges of these techniques. The distributed algorithms provide distributed processing using distributed file systems and processing units…
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Recent advances in machine learning force fields (MLFF) have significantly extended the reach of atomistic simulations. Continuous progress in this field requires reliable reference datasets, accurate MLFF architectures, and efficient active learning strategies to enable robust modeling of complex molecular and…
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With the ever-increasing demand for atomistic structures representative of real-life systems as well as the ad-vent of exascale computers, it has now become necessary and possible to use advanced global optimization (GO) techniques to intelligently sample the potential energy surface (PES). Given the previous studies…
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Protein conformational landscapes contain the functionally relevant information useful for understanding biological processes. Mapping out conformational landscapes provides valuable insights into protein behaviors and biological phenomena, and has relevance to therapeutic design. While experimental structural biology…
Qi Zhang, Chang Liu, Stephen Wu, Ryo Yoshida
In the last few years, de novo molecular design using machine learning has made great technical progress but its practical deployment has not been as successful. This is mostly owing to the cost and technical difficulty of synthesizing such computationally designed molecules. To overcome such barriers, various methods…
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Background: Pharmaceutical batch scheduling in multi-reactor configurations presents complex optimization challenges under operational uncertainty, yet limited research addresses how parallel processing capacity affects heuristic performance and predictive modeling. Objectives: This study investigated scheduling…
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Automated chemistry platforms hold the potential to enable large-scale organic synthesis campaigns, such as producing a library of compounds for biological evaluation. The efficiency of such platforms will depend on the schedule according to which the synthesis operations are executed. In this work, we study the…