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Supplementary material for 'Binding free energies for the SAMPL8 CB8 "Drugs of Abuse" challenge from umbrella sampling combined with Hamiltonian replica exchange'
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...
Visual Analytics System for Hidden States in Recurrent Neural Networks
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...
NMTVis - Trained Models for our Visual Analytics System
May 26, 2021 - PN 6-4
Munz, Tanja; Väth, Dirk; Kuznecov, Paul; Vu, Ngoc Thang; Weiskopf, Daniel, 2021, "NMTVis - Trained Models for our Visual Analytics System", https://doi.org/10.18419/darus-1850, DaRUS, V1
Trained models and vocabulary files for the use in our visual analytics system NMTVis. There are models for German to English and vice versa available for an LSTM-based and the Transformer architecture.
NMTVis - Neural Machine Translation Visualization System
May 26, 2021 - PN 6-4
Munz, Tanja; Väth, Dirk; Kuznecov, Paul; Vu, Ngoc Thang; Weiskopf, Daniel, 2021, "NMTVis - Neural Machine Translation Visualization System", https://doi.org/10.18419/darus-1849, 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...
Supplemental Material for Comparative Visual Gaze Analysis for Virtual Board Games
Supplemental Material for Comparative Visual Gaze Analysis for Virtual Board Games
Nov 2, 2020 - PN 6-4
Munz, Tanja; Schäfer, Noel; Blascheck, Tanja; Kurzhals, Kuno; Zhang, Eugene; Weiskopf, Daniel, 2020, "Supplemental Material for Comparative Visual Gaze Analysis for Virtual Board Games", https://doi.org/10.18419/darus-1130, DaRUS, V1
Supplemental material for "Comparative Visual Gaze Analysis for Virtual Board Games". Contains the source code, an executable file, an example data set, a video for demonstration of the analysis system and additional information about Go. The analysis system supports eye tracking...
Trained ANN Parameters for Physics-inspired Artificial Neural Network for Dynamic System
Jul 21, 2020 - PINN Dynamic System
Praditia, Timothy, 2020, "Trained ANN Parameters for Physics-inspired Artificial Neural Network for Dynamic System", https://doi.org/10.18419/darus-634, DaRUS, V1
This dataset contains four .xlsx files containing trained values of the ANN weights and biases, along with the hyperparameter values at the end of the training (with noisy dataset). These four files correspond to four different regularization methods.
Input-Output Dataset for Physics-inspired Artificial Neural Network for Dynamic System
Jul 21, 2020 - PINN Dynamic System
Praditia, Timothy, 2020, "Input-Output Dataset for Physics-inspired Artificial Neural Network for Dynamic System", https://doi.org/10.18419/darus-633, DaRUS, V1
This dataset contains two .mat files, one pre-processed (direct simulation results) and the other one is with added noise. The simulated problem is a thermochemical energy storage problem using CaO/Ca(OH)2 as the material choice. This dataset is used as input-output data pairs ne...
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