EXC 2075 Project Networks

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31 to 40 of 133 Results

preCICE Distribution Version v2104.0 Sep 27, 2021 - Usability and Sustainability of Simulation Software 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 archi...
PN 6-6(Universität Stuttgart) Sep 29, 2021PN 6 SimTech Project PN 6-6 "Machine Learning for Data-driven Visualization"
Replication Data for: "S4: Self-Supervised learning of Spatiotemporal Similarity" 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.
Code for: Fast and Sample-Efficient Interatomic Neural Network Potentials for Molecules and Materials Based on Gaussian Moments Oct 15, 2021 - PN 6 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
PN 1-6(Universität Stuttgart) Nov 22, 2021PN 1 SimTech Project PN 1-6 "Upscaling of two-phase porous media flow based on fluid morphology."
Code for relative permeabilities for two-phase flow between parallel plates with slip conditions Nov 24, 2021 - PN 1-6 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_...
Supplementary material for 'Umbrella sampling and double decoupling data for methanol binding to Candida antarctica lipase B' 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 doub...
Supplementary material for 'Binding free energies for the SAMPL8 CB8 "Drugs of Abuse" challenge from umbrella sampling combined with Hamiltonian replica exchange' Jan 16, 2022 - Institute of Thermodynamics and Thermal Process Engineering 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...
PyPlant: A Python Framework for Cached Function Pipelines Jan 24, 2022 - PN 6-6 Tkachev, Gleb, 2022, "PyPlant: A Python Framework for Cached Function Pipelines", https://doi.org/10.18419/darus-2249, DaRUS, V1 PyPlant is a simple coroutine-based framework for writing data processing pipelines. PyPlant's goal is to simplify caching of intermediate results in the pipeline and avoid re-running expensive early stages of the pipeline, when only the later stages have changed.
NMTVis - Extended Neural Machine Translation Visualization System Jan 26, 2022 - PN 6-4 Munz, Tanja; Väth, Dirk; Kuznecov, Paul; Vu, Ngoc Thang; Weiskopf, Daniel, 2022, "NMTVis - Extended Neural Machine Translation Visualization System", https://doi.org/10.18419/darus-2124, DaRUS, V1 NMTVis is a web-based visual analytics system to analyze, understand, and correct translations generated with neural machine translation. First, a document can be translated using a neural machine translation model (we support an LSTM-based and the Transformer architecture). Afte...

preCICE Distribution Version v2104.0

Sep 27, 2021 - Usability and Sustainability of Simulation Software

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 archi...

PN 6-6(Universität Stuttgart)

Sep 29, 2021PN 6

SimTech Project PN 6-6 "Machine Learning for Data-driven Visualization"

Replication Data for: "S4: Self-Supervised learning of Spatiotemporal Similarity"

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.

Code for: Fast and Sample-Efficient Interatomic Neural Network Potentials for Molecules and Materials Based on Gaussian Moments

Oct 15, 2021 - PN 6

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

PN 1-6(Universität Stuttgart)

Nov 22, 2021PN 1

SimTech Project PN 1-6 "Upscaling of two-phase porous media flow based on fluid morphology."

Code for relative permeabilities for two-phase flow between parallel plates with slip conditions

Nov 24, 2021 - PN 1-6

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_...

Supplementary material for 'Umbrella sampling and double decoupling data for methanol binding to Candida antarctica lipase B'

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 doub...

Supplementary material for 'Binding free energies for the SAMPL8 CB8 "Drugs of Abuse" challenge from umbrella sampling combined with Hamiltonian replica exchange'

Jan 16, 2022 - Institute of Thermodynamics and Thermal Process Engineering

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...

PyPlant: A Python Framework for Cached Function Pipelines

Jan 24, 2022 - PN 6-6

Tkachev, Gleb, 2022, "PyPlant: A Python Framework for Cached Function Pipelines", https://doi.org/10.18419/darus-2249, DaRUS, V1

PyPlant is a simple coroutine-based framework for writing data processing pipelines. PyPlant's goal is to simplify caching of intermediate results in the pipeline and avoid re-running expensive early stages of the pipeline, when only the later stages have changed.

NMTVis - Extended Neural Machine Translation Visualization System

Jan 26, 2022 - PN 6-4

Munz, Tanja; Väth, Dirk; Kuznecov, Paul; Vu, Ngoc Thang; Weiskopf, Daniel, 2022, "NMTVis - Extended Neural Machine Translation Visualization System", https://doi.org/10.18419/darus-2124, DaRUS, V1

NMTVis is a web-based visual analytics system to analyze, understand, and correct translations generated with neural machine translation. First, a document can be translated using a neural machine translation model (we support an LSTM-based and the Transformer architecture). Afte...

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