Papers matching “computational methods” 4,837
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Data and reproduction materials for COFOLDER: Toward Bias-Aware Co-Folding for Ligand Screening and Design.2026 Zenodo (CERN European Organization for Nuclear Research) dataset Pharmacology, Toxicology and Pharmaceutics Computational Drug Discovery Methods Open access
Remco L. van den Broek, José Carlos Gómez-Tamayo, Gary Tresadern, Willem Jespers, Gerard J. P. van Westen
0citations -
Personalized Algorithm Generation: A Case Study in Learning ODE Integrators2022 SIAM Journal on Scientific Computing article Mathematics Numerical methods for differential equations Open access
Y. P. Guo, Felix Dietrich, Tom Bertalan, Danimir T. Doncevic, Manuel Dahmen, Ioannis G. Kevrekidis, +1 more
13citations -
On the number of subproblem iterations per coupling step in partitioned fluid-structure interaction simulations2023 arXiv (Cornell University) preprint Engineering Advanced Numerical Methods in Computational Mathematics Open access
Thomas Spenke, Nicolas Delaissé, Joris Degroote, Norbert Hosters
1citations -
Simulation-based inference for rapid Bayesian parameter estimation in epidemiological models: a comparison with MCMC2026 arXiv (Cornell University) preprint Mathematics Markov Chains and Monte Carlo Methods Open access
Alina Bazarova, Johann F. Jadebeck, Henrik Zunker, Carolina J. Klett-Tammen, Torben Heinsohn, Wolfgang Wiechert, +2 more
0citations -
Efficient workflow for the investigation of the catalytic cycle of water oxidation catalysts: Combining GFN‐xTB and density functional theory2021 Journal of Computational Chemistry article Physics and Astronomy Advanced Chemical Physics Studies Open access
Jan Paul Menzel, M. Kloppenburg, Jelena Belić, Huub J. M. de Groot, Lucas Visscher, Francesco Buda
21citations -
A multivariate regression parametric study on DEM input parameters of free-flowing and cohesive powders with experimental data-based validation2020 Computational Particle Mechanics article Engineering Granular flow and fluidized beds Open access
Bilal El-Kassem, Nizar Salloum, Thomas Brinz, Yousef Heider, Bernd A. Markert
35citations