1 to 10 of 23 Results
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 analy... |
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... |
Apr 26, 2022 - Institute of Thermodynamics and Thermal Process Engineering
Kessler, Christopher; Schuldt, Robin; Emmerling, Sebastian; Lotsch, Bettina; Kästner, Johannes; Gross, Joachim; Hansen, Niels, 2022, "Supplementary material for 'Influence of Layer Slipping on Adsorption of Light Gases in Covalent Organic Frameworks: A Combined Experimental and Computational Study'", https://doi.org/10.18419/darus-2308, DaRUS, V1, UNF:6:ifmtNZEZHi+MkSvB5rd1dw== [fileUNF]
This dataset contains results from Grand Canonical Monte Carlo (GCMC) Simulation (data/isotherms_sim/) and experiment (data/isotherms/exp). All Data is presented in a jupyter notebook and for a fast overview without executing the notebook also as pdf-file. Furthermore the dataset... |
Fleck, Maximilian; Markthaler, Daniel; Stankiewicz, Bartosz; Hansen, Niels, 2022, "Supplementary material for 'Exploring the Effect of Enhanced Sampling on Protein Stability Prediction'", https://doi.org/10.18419/darus-2132, DaRUS, V1, UNF:6:8wyFNcxoOTcKA+4ZpSWLAg== [fileUNF]
Supplementary material for 'Exploring the Effect of Enhanced Sampling on Protein Stability Prediction' containing files to (re-)execute GROMACS simulations performed during the mutation study. This dataset contains simulation input files in GROMACS format accompanying the mention... |
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... |
Aug 20, 2021 - Paper Nature Materials 2021
Schlaich, Alexander, 2021, "Simulation input scripts for "Electronic screening using a virtual Thomas-Fermi fluid for predicting wetting and phase transitions of ionic liquids at metal surfaces"", https://doi.org/10.18419/darus-2115, DaRUS, V1
This dataset includes the basic simulation scripts needed in order to reproduce the data shown in "Electronic screening using a virtual Thomas-Fermi fluid for predicting wetting and phase transitions of ionic liquids at metal surfaces". The folder structure corresponds to the ind... |
Jun 24, 2021 - CAMPOS Project P8: Conceptual Model Uncertainty
Gonzalez-Nicolas Alvarez, Ana, 2021, "Sampling Strategies of the Regime-and-memory model (RMM)", https://doi.org/10.18419/darus-2035, DaRUS, V1, UNF:6:JeAvfovoq369qtbASSmQjg== [fileUNF]
This excel file includes the observation time, Q, concentration, and lag-time used by the sampling strategies. Types of sampling strategies: Time frequency sampling strategies. River discharge frequency sampling strategies. Low Q sampling strategies. High Q sampling strategies. L... |
Jun 18, 2021 - Modeling Strategies for Gas migration in Subsurface
Banerjee, Ishani, 2021, "Replication Data for: Overcoming the model-data-fit problem in porous media: A quantitative method to compare invasion-percolation models to high-resolution data", https://doi.org/10.18419/darus-1776, DaRUS, V1
This dataset contains modeling data used to obtain the results and figures in the manuscript: "Overcoming the model-data-fit problem in porous media: A quantitative method to compare invasion-percolation models to high-resolution data." In particular, the model realization data a... |
Mar 23, 2021 - PN 6-3
Holzmüller, David, 2021, "Replication Data for: On the Universality of the Double Descent Peak in Ridgeless Regression", https://doi.org/10.18419/darus-1771, DaRUS, V1
This dataset contains code used to generate the figures in the paper On the Universality of the Double Descent Peak in Ridgeless Regression, David Holzmüller, International Conference on Learning Representations 2021. The code is also provided on GitHub. Here, we additionally pro... |
Mar 29, 2022 - PN 6
Holzmüller, David, 2022, "Replication Data for: Fast Sparse Grid Operations using the Unidirectional Principle: A Generalized and Unified Framework", https://doi.org/10.18419/darus-1779, DaRUS, V1, UNF:6:aIyuHfDcWPT9LJvtkCge9w== [fileUNF]
This dataset contains supplementary code for the paper Fast Sparse Grid Operations using the Unidirectional Principle: A Generalized and Unified Framework. The code is also provided on GitHub. Here, we additionally provide the runtime measurement data generated by the code, which... |
