171 to 180 of 213 Results
Markthaler, Daniel; Kraus, Hamzeh; Hansen, Niels, 2022, "Supplementary material for 'Binding free energies for the SAMPL8 CB8 "Drugs of Abuse" challenge from umbrella sampling combined with Hamiltonian replica exchange'", https://doi.org/10.18419/DARUS-2109, DaRUS, V1
Binding affinities of seven drug molecules (G1-G7) towards a common receptor (cucurbit[8]uril, CB8) were estimated from molecular dynamics (MD) simulations in the scope of the recent SAMPL8 CB8 "Drugs of Abuse" challenge using the GROMACS MD package. To compare with experimental data, a scheme for correcting the raw simulation estimates was propose... |
Nov 25, 2021 - Molecular Simulation
Markthaler, Daniel; Hansen, Niels, 2021, "Supplementary material for 'Umbrella sampling and double decoupling data for methanol binding to Candida antarctica lipase B'", https://doi.org/10.18419/DARUS-2104, DaRUS, V1
This dataset contains all relevant simulation input files (topologies, coordinates, simulation parameters), generated simulation output (final configurations, time series of collective variables) together with scripts used for set-up and analysis of the umbrella sampling and double decoupling simulations. |
Nov 24, 2021 - tBME project
Hsueh, Han-Fang, 2021, "Code of the tBME method", https://doi.org/10.18419/DARUS-1836, DaRUS, V1
Code and data for the publication "Diagnosis of model errors with a sliding time-window Bayesian analysis" in Journal Water Resource Research (preprint https://arxiv.org/abs/2107.09399) . The folder "tau_plot" includes the files and data to generate the tBME analysis plots for Case 1, Case 2, Case 3, and real data Case as shown in the publication.... |
Schulz, Sebastian; Bringedal, Carina; Ackermann, Sina, 2021, "Code for relative permeabilities for two-phase flow between parallel plates with slip conditions", https://doi.org/10.18419/DARUS-2241, DaRUS, V1
This MATLAB code calculates relative permeabilities of two fluids flowing between two parallel plates, depending on their viscosities, saturation and boundary conditions at the top and bottom plates. The underlying assumptions behind the derivation are shown in the pdf "overview_relativepermeabilities.pdf", where also the resulting equations are li... |
Zaverkin, Viktor; Holzmüller, David; Steinwart, Ingo; Kästner, Johannes, 2021, "Code for: Fast and Sample-Efficient Interatomic Neural Network Potentials for Molecules and Materials Based on Gaussian Moments", https://doi.org/10.18419/DARUS-2136, DaRUS, V1
Code and documentation for the improved Gaussian Moments Neural Network (GM-NN). An updated version can be found on GitLab |
Oct 5, 2021 - PN 6-6
Tkachev, Gleb, 2021, "Replication Data for: "S4: Self-Supervised learning of Spatiotemporal Similarity"", https://doi.org/10.18419/DARUS-2174, DaRUS, V1
We train a self-supervised siamese model that enables querying for similar behavior on spatiotemporal volumes. Here we provide the code and data needed to reproduce the representative figures of the paper. See the notes and the included readme file for details. |
Chourdakis, Gerasimos; Davis, Kyle; Rodenberg, Benjamin; Schulte, Miriam; Simonis, Frédéric; Uekermann, Benjamin; Abrams, Georg; Bungartz, Hans-Joachim; Cheun Yau, Lucia; Desai, Ishaan; Eder, Konrad; Hertrich, Richard; Lindner, Florian; Rusch, Alexander; Sashko, Dmytro; Schneider, David; Totounferoush, Amin; Volland, Dominik; Vollmer, Peter; Ziya Koseomur, Oguz, 2021, "preCICE Distribution Version v2104.0", https://doi.org/10.18419/DARUS-2125, DaRUS, V1
The preCICE distribution is the larger ecosystem around preCICE, which includes the core library, language bindings, adapters for popular solvers, tutorials, and vagrant files to prepare a virtual machine image. The compressed source files of this data set are only meant to archive this specific version v2104.0 of the distribution. If you want to u... |
Sep 10, 2021 - PN 6-4
Munz, Tanja; Garcia, Rafael; Weiskopf, Daniel, 2021, "Visual Analytics System for Hidden States in Recurrent Neural Networks", https://doi.org/10.18419/DARUS-2052, DaRUS, V1
Source code of our visual analytics system for the interpretation of hidden states in recurrent neural networks. This project contains source code for preprocessing data and the visual analytics system. Additionally, we added precomputed data for immediate use in the visual analysis system. The sub directories contain the following: dataPreparation... |
Ruf, Matthias; Lee, Dongwon; Piotrowski, Joseph; Huisman, Johan Alexander; Steeb, Holger, 2021, "micro-XRCT data sets of subflorescent salt crusts from evaporation of MgSO4 solution with 0.96 mol/L initial concentration", https://doi.org/10.18419/DARUS-2003, DaRUS, V1
This data set contains data of scans of three separated dry salt crusts that formed by evaporation of magnesium sulfate solution with 0.96 mol/L initial concentration from F32 quartz sand at 40%, 30%, and 25% saturation inside the sand packing. The cylindrical sample holder from polymethyl methacrylat (PMMA) had a diameter of 31 mm and a wall thick... |
Ruf, Matthias; Lee, Dongwon; Piotrowski, Joseph; Huisman, Johan Alexander; Steeb, Holger, 2021, "micro-XRCT data sets of subflorescent salt crusts from evaporation of MgSO4 solution with 0.32 mol/L initial concentration", https://doi.org/10.18419/DARUS-2002, DaRUS, V1
This data set contains data of scans of three separated dry salt crusts that formed by evaporation of magnesium sulfate solution with 0.32 mol/L initial concentration from F32 quartz sand at 40%, 30%, and 20% saturation inside the sand packing. The cylindrical sample holder from polymethyl methacrylat (PMMA) had a diameter of 31 mm and a wall thick... |
