14 papers · ranked by Valyu relevance
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Bayesian optimization (BO) has become increasingly important for experimental optimization across scientific domains, yet implementing BO pipelines requires significant programming expertise and familiarity with specialized frameworks. This creates a barrier for domain experts who could benefit from BO but lack the…
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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…
Xiandong Meng, Yanqing Ji
This paper focuses on the latest research and critical reviews on modern computing architectures, software and hardware accelerated algorithms for bioinformatics data analysis with an emphasis on one of the most important sequence analysis applications-hidden Markov models (HMM). We show the detailed performance…
Thomas Liphardt, Thomas Sander
We present an efficient algorithm for substructure search in combinatorial libraries defined by synthons, i.e. substructures with connection points. Our method improves on existing approaches by introducing powerful heuristics and fast fingerprint screening to quickly eliminate branches of non matching combinations of…
Ashish Chapagain, Dima Abuoliem, In Ho Cho, Tongbiao Wang
Multifunctional nanosurfaces receive growing attention due to their versatile properties. Capillary force lithography (CFL) has emerged as a simple and economical method for fabricating these surfaces. In recent works, the authors proposed to leverage the evolution strategies (ES) to modify nanosurface characteristics…
Zeyu Xia, Canqun Yang, Chenchen Peng, Yifei Guo + 3 more
'Tao Tang' 'Yingbo Cui'] Background The advent of Single Molecule Real-Time (SMRT) sequencing has overcome many limitations of second-generation sequencing, such as limited read lengths, PCR amplification biases. However, longer reads increase data volume exponentially and high error rates make many existing alignment…
Soo Hee Han, Joon Heo, Hong Gyoo Sohn, Kiyun Yu
In this study, a parallel processing method using a PC cluster and a virtual grid is proposed for the fast processing of enormous amounts of airborne laser scanning (ALS) data. The method creates a raster digital surface model (DSM) by interpolating point data with inverse distance weighting (IDW), and produces a…
Patrizio Dazzi
Embarrassingly parallel problems are characterised by a very small amount of information to be exchanged among the parts they are split in, during their parallel execution. As a consequence they do not require sophisticated, low-latency, high-bandwidth interconnection networks but can be efficiently computed in…
Ian Knight, Khanh Tang, John Irwin
Molecular docking is a widely used technique for leveraging protein structure in ligand discovery, but as a method, it remains difficult to utilize due to limitations that have not been adequately addressed. Despite some progress towards automation, docking still requires expert guidance, hindering its adoption by a…
Johann M Kraus, Hans A Kestler
Background In recent years, the demand for computational power in computational biology has increased due to rapidly growing data sets from microarray and other high-throughput technologies. This demand is likely to increase. Standard algorithms for analyzing data, such as cluster algorithms, need to be parallelized…
Sirilak Ketchaya, Apisit Rattanatranurak
Quicksort is an important algorithm that uses the divide and conquer concept, and it can be run to solve any problem. The performance of the algorithm can be improved by implementing this algorithm in parallel. In this paper, the parallel sorting algorithm named the Multi-Deque Partition Dual-Deque Merge Sorting…
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…