27 papers · ranked by Valyu relevance
Florian Gerber, Reinhard Furrer
The R package optimParallel (Gerber, 2018) provides a parallel version of the gradient-based optimization methods of optim(). The main function of the package is optimParallel(), which has the same usage and output as optim(). Using optimParallel() can significantly reduce optimization times. We introduce the R package…
Guido Schryen
Solving optimization problems with parallel algorithms has a long tradition in OR. Its future relevance for solving hard optimization problems in many fields, including finance, logistics, production and design, is leveraged through the increasing availability of powerful computing capabilities. Acknowledging the…
Authors not listed
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…
Alejandro F Villaverde, Jose A Egea, Julio R Banga
Background Mathematical models play a key role in systems biology: they summarize the currently available knowledge in a way that allows to make experimentally verifiable predictions. Model calibration consists of finding the parameters that give the best fit to a set of experimental data, which entails minimizing a…
Mahmoud Assran, Arda Aytekin, Hamid Reza Feyzmahdavian, Mikael Johansson + 1 more
'Mikael Johansson' 'Michael Rabbat'] Motivated by large-scale optimization problems arising in the context of machine learning, there have been several advances in the study of asynchronous parallel and distributed optimization methods during the past decade. Asynchronous methods do not require all processors to…
Diogo Freitas, Luiz Guerreiro Lopes, Fernando Morgado-Dias
The Particle Swarm Optimisation (PSO) algorithm was inspired by the social and biological behaviour of bird flocks searching for food sources. In this nature-based algorithm, individuals are referred to as particles and fly through the search space seeking for the global best position that minimises (or maximises) a…
David R. Penas, Patricia González, Jose A. Egea, Ramón Doallo + 1 more
'Julio R. Banga'] Background The development of large-scale kinetic models is one of the current key issues in computational systems biology and bioinformatics. Here we consider the problem of parameter estimation in nonlinear dynamic models. Global optimization methods can be used to solve this type of problems but…
Claude Tadonki
The next frontier of high performance computing is the Exascale, and this will certainly stand as a noteworthy step in the quest for processing speed potential. In fact, we always get a fraction of the technically available computing power (so-called theoretical peak), and the gap is likely to go hand-to-hand with the…
Dipanwita Guhathakurta, Fatemeh Rastgar, M. Aditya Sharma, K. Madhava Krishna + 1 more
'K. Madhava Krishna' 'Arun Kumar Singh'] We present a joint multi-robot trajectory optimizer that can compute trajectories for tens of robots in aerial swarms within a small fraction of a second. The computational efficiency of our approach is built on breaking the per-iteration computation of the joint optimization…
Paweł Rościszewski
Many important computational problems require utilization of high performance computing (HPC) systems that consist of multi-level structures combining higher and higher numbers of devices with various characteristics. Utilizing full power of such systems requires programming parallel applications that are hybrid in two…
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…
David R. Penas, Meysam Hashemi, Viktor K. Jirsa, Julio R. Banga
The Virtual Epileptic Patient (VEP) refers to a computer-based representation of a patient with epilepsy that combines personalized anatomical data with dynamical models of abnormal brain activities. It is capable of generating spatio-temporal seizure patterns that resemble those recorded with invasive methods such as…
J Kyle Medley, Shaik Asifullah, Joseph Hellerstein, Herbert M Sauro
Mechanistic kinetic models of biological pathways are an important tool for understanding biological systems. Constructing kinetic models requires fitting the parameters to experimental data. However, parameter fitting on these models is a non–convex, non–linear optimization problem. Many algorithms have been proposed…
Máté Mohácsi, Márk Patrik Török, Sára Sáray, Luca Tar + 1 more
Finding optimal parameters for detailed neuronal models is a ubiquitous challenge in neuroscientific research. Recently, manual model tuning has been replaced by automated parameter search using a variety of different tools and methods. However, using most of these software tools and choosing the most appropriate…
William Pettersson, Melih Özlen
Exactly solving multi-objective integer programming (MOIP) problems is often a very time consuming process, especially for large and complex problems. Parallel computing has the potential to significantly reduce the time taken to solve such problems, but only if suitable algorithms are used. The first of our new…
Manuel Carrer, Henrique Musseli Cezar, Sigbjørn Løland Bore, Morten Ledum + 1 more
We develop #-HylleraasMD (#-HyMD), a fully end-to-end differentiable molecular dynamics software based on the Hamiltonian hybrid particle-field formalism, and use it to establish a protocol for automated optimization of force field parameters. #-HyMD is templated on the recently established HylleraaasMD software, while…
Fabian Fröhlich, Peter K. Sorger
Ordinary differential equation (ODE) models are widely used to describe biochemical processes, since they effectively represent mass action kinetics. Optimization-based calibration of ODE models on experimental data can be challenging, even for low-dimensional problems. However, reliable model calibration is 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…
Hao Li, Yi-Cheng Tu, Bo Zeng, Rashid Mehmood
The unrivaled computing capabilities of modern GPUs meet the demand of processing massive amounts of data seen in many application domains. While traditional HPC systems support applications as standalone entities that occupy entire GPUs, there are GPU-based DBMSs where multiple tasks are meant to be run at the same…
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…
Kecong Tang, Ahsan Sanaullah, Degui Zhi, Shaojie Zhang
Durbin’s positional Burrows-Wheeler transform (PBWT) enables algorithms with the optimal time complexity of O(MN) for reporting all vs all haplotype matches in a population panel with M haplotypes and N variant sites. However, even this efficiency may still be too slow when the number of haplotypes reaches millions. To…
Yifan Wu, Aron Walsh, Alex Ganose
What is the minimum number of experiments, or calculations, required to find an optimal solution? Relevant chemical problems range from identifying a compound with target functionality within a given phase space to controlling materials synthesis and device fabrication conditions. A common feature in this application…
Yann Garniron, Thomas Applencourt, Kevin Gasperich, Anouar Benali + 15 more
Quantum Package is an open-source programming environment for quantum chemistry specially designed for wave function methods. Its main goal is the development of determinant-driven selected configuration interaction (sCI) methods and multi-reference second-order perturbation theory (PT2). The determinant-driven…
Andre KY Low, Flore Mekki-Berrada, Aleksandr Ostudin, Jiaxun Xie + 7 more
The development of automated high-throughput experimental platforms has enabled fast sampling of high-dimensional decision spaces. To reach target properties efficiently, these platforms are increasingly paired with intelligent experimental design. When solving optimization problems, Bayesian-based optimizers are often…
Authors not listed
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…
Authors not listed
This study presents a novel application of Multi-Objective Bayesian Optimization (MOBO) to enhance the formulation of flame-retardant polypropylene (PP) composites. Our goal was to optimize the chemical composition of intumescent polypropylene (PP) formulations by maximizing the Limiting Oxygen Index (LOI) and…
Riley Hickman, Priyansh Parakh, Austin Cheng, Qianxiang Ai + 3 more
Experiment planning algorithms are a required component of autonomous platforms for scientific discovery. Selecting a suitable optimization algorithm for a novel application is an important yet difficult choice a researcher has to make based on past empirical performance on similar tasks. To facilitate the evaluation…