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921 results for “neural networks”

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OpenNeuro52/100

Reconstructing Faces from fMRI Patterns using Deep Generative Neural Networks.

Open the record for dataset details and reuse information.

openCC0Jan 2019View details →
zenodo52/100

On-the-Fly Syntax Highlighting Using Neural Networks - Replication Package (Data)

<p>This dataset includes the data to replicate&nbsp;the study&nbsp;for the paper&nbsp;<em>On-the-Fly Syntax Highlighting Using Neural Networks</em>. It can be reused for future research in the field. We also include the detailed results obtained by executing our approach.</p> <p>HLNN-Resources.zip includes the input data already formatted to be directly used with the shared source code.</p> <p>The paper is published in the proceeding of the&nbsp;<em>30th ACM Joint European Software Engineering Conference and Symposium on the Foundations of Software Engineering (ESEC/FSE)</em>.</p>

opencc-by-4.0Jul 2022View details →
zenodo52/100

Fast and long-term super-resolution imaging of ER nano-structural dynamics in living cells using a neural network

<p>Datasets acquired and generated for the manuscript "Fast and long-term super-resolution imaging of ER nano-structural dynamics in living cells using a neural network". The datasets include test, training and time series datasets each containing the raw data and the predicted data where it applies.&nbsp;</p>

opencc-by-4.0Jul 2024View details →
zenodo48/100

Supplementary data (CC BY-NC-SA 4.0): A reactive neural network framework for water-loaded acidic zeolites

<p><strong>Content (Creative Commons Attribution Non Commercial Share Alike 4.0 International):</strong></p><p>This dataset provides supplementary data to "A reactive neural network framework for water-loaded acidic zeolites". It contains trained Neural Network Potentials (NNP and ΔNNP model), scripts, and all energy and force data used in this work at the (Δ)NNP, ReaxFF, and DFT (SCAN+D3(BJ) and ωB97X-D3(BJ)) level. Energy and forces are stored as ASE trajectory files (traj), readable by the <a href="https://wiki.fysik.dtu.dk/ase/index.html">Atomic Simulation Environment </a>(ASE). In addition, this repository contains the generated training database with DFT (SCAN+D3(BJ)) energies and forces as SchNetPack1.0 database (SiAlOH.db) file readable by ASE and <a href="https://github.com/atomistic-machine-learning/schnetpack/tree/schnetpack1.0">SchNetPack version 1.0</a>.</p><ol><li>"aimd_simulations.zip" - VASP INCAR file, XDATCAR and traj file for 10 ps AIMD run (Supplementary Figure 6) and NNP level (re-)calculated energies/forces ("aimd_nnp_recalc.traj")</li><li>"biased_dynamics.zip" - VASP/Plumed input and output files for DFT (SCAN+D3(BJ)) and NNP level biased dynamics including traj files (Supplementary Figure 12)</li><li>"database_input.zip" - structure (cif) files of the initial structures used for database generation (Supplementary Table 1)</li><li>"delta_nnp.zip" - (pytorch) ΔNNP model (compatible with <a href="https://github.com/atomistic-machine-learning/schnetpack/tree/schnetpack1.0">SchNetPack version 1.0</a>) together with example scripts&nbsp;</li><li>"error_stats.zip" - traj files of all generalization tests (Figure 1 and Supplementary Figure 4) storing energies/forces at the SCAN+D3(BJ), ReaxFF, and NNP level as well as traj files with ΔNNP and ωB97X-D3(BJ) energies/forces for a subset taken from biased dynamics runs (Supplementary Figure 11)</li><li>"md_simulations.zip" - NNP level MD trajectories of all generalization test (Figure 1 and Supplementary Figure 4) runs including an example script for an MD run</li><li>"neb_calculations.zip" - traj files and example scripts for NEB calculations at the (Δ)NNP along with the corresponding DFT energy/force data (SCAN+D3(BJ) and ωB97X-D3(BJ))</li><li>"nnps.zip" - (pytorch) NNP model files (compatible with <a href="https://github.com/atomistic-machine-learning/schnetpack/tree/schnetpack1.0">SchNetPack version 1.0</a>)</li><li>"silica_database.zip" - output files of the single-point (SP) and optimization test runs (Supplementary Figure 1) of pure silica structures together with an example structure optimization script&nbsp;</li><li>"SiAlOH.db" - DFT (SCAN+D3(BJ)) training database as SchNetPack1.0 database file readable by ASE and <a href="https://github.com/atomistic-machine-learning/schnetpack/tree/schnetpack1.0">SchNetPack version 1.0</a></li></ol>

opencc-by-nc-sa-4.0Jul 2023View details →
zenodo48/100

Charting nanocluster structures via convolutional neural networks

<p>The repository contains a notebook for the training of the autoencoder for the RDFs for structural classification. The notebook describes the procedure going from RDFs calculation to clustering of the reduced space. In the folder are contained Au147 structures, together with the associated pretrained AE, the 3D chart and the different clustering performed varying mean shift bandwidth.</p> <p>Files:</p> <p>- &nbsp;ChartAu147.ipynb: notebook</p> <p>- Configurations: directory with the dataset divided according to the CNA classification of the structures, xyz format with no headers, every 147 lines is a single structure</p> <p>- Libraries: directory with functions imported in the notebook</p> <p>- Precomputed: directory with the precomputed outputs</p> <p>&nbsp;&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; - rdfs.npy: preocmputed RDFs of the data stored in configurations, npy format to load with NumPy</p> <p>&nbsp;&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; - labels.npy: CNA labels of the RDFs, npy format to load with NumPy</p> <p>&nbsp;&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; - model_au147.pth:&nbsp; pretrained model for au147</p> <p>&nbsp;&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; - scaler_au147.pkl: minmax scaler of the RDFs</p> <p>&nbsp;&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; - chart_3d.dat: 3d space generated via the encoder on the au147 dataset</p> <p>&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;- ae_reconstructions.npy: reconstructions of the rdfs of the model (model_au147.pth)</p> <p>&nbsp;&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; - MSscanbw: pretrained mean shift clustering with different bandwidths, the file "clus_vs_bw.dat"&nbsp; reports the number of clusters associated to each &nbsp;bandwidth</p>

opencc-by-4.0Oct 2023View details →
zenodo48/100

Training Images for "ImmuNet" Convolutional Neural Network

<p>This dataset contains all annotations and images for training the machine learning architecture presented in this manscript:</p> <p>Shabaz Sultan, Mark A. J. Gorris, Lieke L. van der Woude, Franka Buytenhuijs, Evgenia Martynova, Sandra van Wilpe, Kiek Verrijp, Carl G. Figdor, I. Jolanda M. de Vries, Johannes Textor:<br>ImmuNet: a segmentation-free machine learning pipeline for immune landscape phenotyping in tumors by multiplex imaging.<br>Biology Methods and Protocols 10(1), bpae094, 2025. doi: 10.1093/biomethods/bpae094</p> <p>The .tar.gz file contains several multichannel images stored as TIFF files, and arranged in a folder structure that is convenient for matching the files to the annotations provided in the .json.gz file.&nbsp;We also provide an .h5 file that contains the final trained network that was used to generate the figures in this manuscript.</p> <p>Further information on the data can be found in the manuscript cited above. Instructions on how to use the annotations and the code can be found on our GitHub page at:&nbsp;https://github.com/jtextor/immunet</p>

opencc-by-4.0Nov 2021View details →
zenodo48/100

Data for paper "Convolutional neural network-based statistical post-processing of ensemble precipitation forecasts"

<p>The forecasts and observation datasets are used in the paper &quot;Convolutional neural network-based statistical post-processing of ensemble precipitation forecasts&quot;.&nbsp;https://doi.org/10.1016/j.jhydrol.2021.127301</p> <p>The forecast&nbsp;data is a subset of the &quot;ensemble for machine learning dataset (ENS4ML)&quot; from ECMWF.&nbsp;</p> <p>The Python codes are stored in Github: https://github.com/wentao-bnu/LeNet_CSG_Precip</p>

opencc-by-4.0Jan 2022View details →
zenodo48/100

Supplementary data: Accurate large-scale simulations of siliceous zeolites by neural network potentials

<p><strong>Content</strong></p> <p><em>1. Zeolite databases</em></p> <ul> <li>Deem database containing&nbsp;331170 hypothetical zeolite frameworks [Deem09, Pophale11] geometrically optimized at the NNPscan level (note, the first row of the database is alpha-quartz): &quot;DEEM_NNPscan.db&quot;</li> <li>Database of 236 exiting zeolite frameworks of the <a href="http://www.iza-structure.org/databases/">International Zeolite Association (IZA)&nbsp;</a>optimized at the NNPscan level: &quot;IZA_NNPscan.db&quot;</li> <li>Both databases are&nbsp;<a href="https://wiki.fysik.dtu.dk/ase/ase/db/db.html">ASE SQLite database files</a> of the <a href="https://wiki.fysik.dtu.dk/ase/index.html">Atomic Simulation Environment</a>&nbsp;containing the ASE&nbsp;<a href="https://wiki.fysik.dtu.dk/ase/ase/atoms.html">Atoms objects</a> with&nbsp;energies&nbsp;and forces (NNPscan level); readable with ASE&#39;s <a href="https://wiki.fysik.dtu.dk/ase/ase/io/io.html">I/O module</a></li> <li>Additionally, relevant quantities can be extracted with, e.g., the following queries (further information: ase db --help):</li> </ul> <pre><code class="language-bash">ase db DEEM_NNPscan.db -c id,formula,natoms,volume,mass,density,energy_per_tsite,n_tsites,relative_energy # Output id|formula|natoms| volume| mass|density|energy_per_tsite|n_tsites|relative_energy 1|O6Si3 | 9|111.161|180.249| 26.988| -31.796| 3| 0.000 2|O16Si8 | 24|433.858|480.664| 18.439| -31.638| 8| 15.265 3|O16Si8 | 24|421.114|480.664| 18.997| -31.596| 8| 19.359 4|O16Si8 | 24|426.557|480.664| 18.755| -31.614| 8| 17.613 5|O16Si8 | 24|412.410|480.664| 19.398| -31.613| 8| 17.677 6|O16Si8 | 24|393.544|480.664| 20.328| -31.594| 8| 19.546 7|O16Si8 | 24|422.400|480.664| 18.939| -31.657| 8| 13.476 8|O16Si8 | 24|394.405|480.664| 20.284| -31.581| 8| 20.797 9|O12Si6 | 18|265.201|360.498| 22.624| -31.611| 6| 17.868 10|O16Si8 | 24|357.047|480.664| 22.406| -31.581| 8| 20.785 11|O16Si8 | 24|434.894|480.664| 18.395| -31.621| 8| 16.911 12|O16Si8 | 24|384.158|480.664| 20.825| -31.657| 8| 13.448 13|O12Si6 | 18|258.977|360.498| 23.168| -31.679| 6| 11.278 14|O16Si8 | 24|466.429|480.664| 17.152| -31.593| 8| 19.588 15|O16Si8 | 24|423.469|480.664| 18.892| -31.639| 8| 15.179 16|O16Si8 | 24|450.716|480.664| 17.750| -31.628| 8| 16.219 17|O16Si8 | 24|331.528|480.664| 24.131| -31.642| 8| 14.857 18|O16Si8 | 24|458.573|480.664| 17.445| -31.635| 8| 15.572 19|O16Si8 | 24|359.298|480.664| 22.266| -31.655| 8| 13.636 20|O16Si8 | 24|464.264|480.664| 17.232| -31.612| 8| 17.750 Rows: 331171 (showing first 20) Keys: density, energy_per_tsite, n_tsites, relative_energy ase db IZA_NNPscan.db -c id,formula,natoms,volume,mass,density,energy_per_tsite,n_tsites,relative_energy,iza_code # Output id|formula |natoms| volume| mass|density|energy_per_tsite|n_tsites|relative_energy|iza_code 1|O16Si8 | 24| 435.488| 480.664| 18.370| -31.676| 8| 11.594|ABW 2|O32Si16 | 48| 961.419| 961.328| 16.642| -31.645| 16| 14.612|ACO 3|O96Si48 | 144|3154.579|2883.984| 15.216| -31.664| 48| 12.810|AEI 4|O80Si40 | 120|2102.921|2403.320| 19.021| -31.703| 40| 9.021|AEL 5|O96Si48 | 144|2417.286|2883.984| 19.857| -31.666| 48| 12.586|AEN 6|O144Si72| 216|4075.300|4325.976| 17.667| -31.674| 72| 11.831|AET 7|O96Si48 | 144|2786.810|2883.984| 17.224| -31.675| 48| 11.716|AFG 8|O48Si24 | 72|1400.247|1441.992| 17.140| -31.690| 24| 10.268|AFI 9|O64Si32 | 96|1764.823|1922.656| 18.132| -31.653| 32| 13.809|AFN 10|O80Si40 | 120|2080.330|2403.320| 19.228| -31.707| 40| 8.632|AFO 11|O64Si32 | 96|2097.384|1922.656| 15.257| -31.655| 32| 13.622|AFR 12|O112Si56| 168|3820.116|3364.648| 14.659| -31.650| 56| 14.150|AFS 13|O144Si72| 216|4732.720|4325.976| 15.213| -31.664| 72| 12.793|AFT 14|O60Si30 | 90|1897.074|1802.490| 15.814| -31.659| 30| 13.268|AFV 15|O96Si48 | 144|3154.885|2883.984| 15.214| -31.664| 48| 12.776|AFX 16|O32Si16 | 48|1137.335| 961.328| 14.068| -31.591| 16| 19.790|AFY 17|O48Si24 | 72|1283.812|1441.992| 18.694| -31.620| 24| 17.034|AHT 18|O96Si48 | 144|2479.287|2883.984| 19.360| -31.681| 48| 11.155|ANA 19|O64Si32 | 96|1797.086|1922.656| 17.807| -31.662| 32| 12.924|APC 20|O64Si32 | 96|1751.393|1922.656| 18.271| -31.678| 32| 11.422|APD Rows: 236 (showing first 20) Keys: density, energy_per_tsite, iza_code, n_tsites, relative_energy # Filtering of the database, e.g., for structures with relative energies &lt; 10 kJ/(mol Si) ase db IZA_NNPscan.db relative_energy\&lt;10 -c density,energy_per_tsite,n_tsites,relative_energy,iza_code # Output density|energy_per_tsite|n_tsites|relative_energy|iza_code 19.021| -31.703| 40| 9.021|AEL 19.228| -31.707| 40| 8.632|AFO 19.385| -31.695| 24| 9.802|ATV 18.778| -31.702| 34| 9.061|DOH 19.570| -31.693| 24| 9.959|EWO 18.401| -31.698| 32| 9.451|GON 18.551| -31.695| 112| 9.807|IHW 17.778| -31.693| 288| 9.972|IMF 19.154| -31.695| 6| 9.762|JBW 18.187| -31.695| 96| 9.734|MFI 19.278| -31.709| 48| 8.443|MRE 18.035| -31.698| 90| 9.481|MSO 20.417| -31.724| 44| 7.003|MTF 19.227| -31.704| 136| 8.898|MTN 18.542| -31.693| 28| 9.966|MTW 19.137| -31.695| 60| 9.798|PCR 20.037| -31.709| 144| 8.464|PSI 18.843| -31.703| 64| 9.004|SAF 18.371| -31.703| 112| 8.975|STO 19.894| -31.706| 17| 8.671|VET Rows: 20 (showing first 20) Keys: density, energy_per_tsite, iza_code, n_tsites, relative_energy</code></pre> <ul> <li>The quantities shown above&nbsp;are available with the&nbsp;keys (besides standard ASE database keys):</li> </ul> <table> <thead> <tr> <th scope="col">Key</th> <th scope="col">Quantity</th> <th scope="col">Unit</th> </tr> </thead> <tbody> <tr> <td>id</td> <td>Identifier</td> <td>&nbsp;</td> </tr> <tr> <td>formula</td> <td>Chemical formula of the unit cell</td> <td>&nbsp;</td> </tr> <tr> <td>natoms</td> <td>Number of atoms</td> <td>&nbsp;</td> </tr> <tr> <td>volume</td> <td>Unti cell volume</td> <td>&Aring;<sup>3</sup></td> </tr> <tr> <td>mass</td> <td>Atomic mass of the unit cell</td> <td>amu</td> </tr> <tr> <td>density</td> <td>Framework density</td> <td>Si/nm<sup>3</sup></td> </tr> <tr> <td>energy_per_tsite</td> <td>NNPscan energy</td> <td>eV</td> </tr> <tr> <td>n_tsites</td> <td>Number of T-sites</td> <td>&nbsp;</td> </tr> <tr> <td>relative_energy</td> <td>Energy with respect to quartz</td> <td>kJ/(mol Si)</td> </tr> <tr> <td>iza_code</td> <td>only for &#39;IZA_NNPscan.db&#39;</td> <td>&nbsp;</td> </tr> </tbody> </table> <ul> <li>&nbsp;Comma separated csv files for the&nbsp;quantities listed above:&nbsp;&quot;DEEM_NNPscan.csv&quot; and&nbsp; &quot;IZA_NNPscan.csv&quot;</li> </ul> <p><em>2. Neural network potentials (NNP) for silica</em></p> <ul> <li>SchNet&nbsp;[Sch&uuml;tt18,Sch&uuml;tt19]&nbsp;NNP files trained on DFT data at the PBE+D3 (NNPpbe) and SCAN+D3 level (NNPscan)</li> <li>Simulations can be performed using <a href="https://schnetpack.readthedocs.io/en/stable/getstarted/getstarted.html#references">SchNetPack</a> with its&nbsp;ASE calculator</li> <li>This example shows a simple single-point calculation</li> </ul> <pre><code class="language-python">import ase.io import torch from schnetpack.interfaces import SpkCalculator from schnetpack.environment import AseEnvironmentProvider # check if GPU(s) are available if torch.cuda.is_available(): device = "cuda" else: device = "cpu" # load the NNP model model = torch.load('SiOscan1', map_location=device) # read some structure atoms = ase.io.read( ... ) # define SchNetPack calculator calc = SpkCalculator(model=model, device=device, energy='energy', forces='forces', environment_provider=AseEnvironmentProvider(6.) ) # attach calculator to atoms object atoms.set_calculator(calc) # perform simulations, e.g., single-point calculation energy = atoms.get_potential_energy() print(energy)</code></pre> <p><em>3. Test set used for accuracy evaluation (ASE database: test_set_NNPscan.db)</em></p>

opencc-by-4.0Jan 2022View details →
zenodo48/100

Convolutional Neural Networks for Classifying Combinatorial Metamaterials

<p>This dataset contains the training and test data, as well as the trained neural networks&nbsp;as used for the paper &#39;Machine Learning of Implicit Combinatorial Rules in Mechanical Metamaterials&#39;, as published in Physical Review Letters.</p> <p>In this paper, a neural network is used to classify each&nbsp;<span class="math-tex">\(k \times k\)</span> unit cell design of metamaterial M1 and M2&nbsp;into one of two classes (C or I).&nbsp;Additionally, the performance of the trained networks is analysed in detail. A more detailed description of the contents of the dataset follows below.</p> <p><strong>NeuralNetwork_train_and_test_data.zip</strong></p> <p>This file contains the train and test data used to train the Convolutional Neural Networks (CNNs) of the paper. Each unit cell size has its own file, and is saved in a zipped numpy file type (.npz). It contains data for metamaterial M1 (&quot;smiley_cube&quot;), and metamaterial M2 classification (i) (&quot;prek_xy&quot;) and (ii) (&quot;unimodal_vs_oligomodal_inc_stripmodes&quot;).</p> <p><strong>CNN_saves_kxk.zip</strong></p> <p>This file contains the parameter configurations of the CNNs trained on <span class="math-tex">\(k \times k\)</span>&nbsp;unit cells for metamaterial M2 classification (ii). Classification (i) is denoted by an additional M2ii in the file name. Metamaterial M1 is denoted by an extra M1 in the file name.&nbsp;Every hyperparameter (number of filters<em> nf,</em> number of hidden neurons<em> nh</em>, learning rate<em> lr</em>) combination is saved separately. The neural networks can be loaded using Google&#39;s TensorFlow package in Python, specifically using the &#39;tf.keras.models.load_model&#39; function.&nbsp;</p>

opencc-by-4.0Feb 2022View details →
zenodo48/100

HEroBM: a deep equivariant graph neural network for high-fidelity backmapping from coarse-grained to all-atom structures

<p><span>Molecular simulations play a pivotal role in chemistry, biology, and material sciences, enabling the</span><br><span>study of complex dynamic properties within systems. Coarse-grained (CG) techniques have emerged</span><br><span>as indispensable tools in this domain, facilitating the sampling of large-scale systems and extending</span><br><span>simulation timescales by simplifying system representation. However, CG approaches involve a trade-</span><br><span>off: they sacrifice atomistic details that may be crucial for understanding the underlying processes.</span><br><span>To address this challenge, a recommended strategy is to identify key CG conformations and employ</span><br><span>backmapping methods to retrieve atomistic coordinates. Currently, rule-based methods often yield</span><br><span>suboptimal geometries and rely on energy relaxation, resulting in less-than-optimal outcomes. In</span><br><span>contrast, machine learning techniques offer higher accuracy but may lack transferability between</span><br><span>systems or be tied to specific CG mappings. In this study, we present HEroBM, a dynamic and scalable</span><br><span>method that utilizes deep equivariant graph neural networks and a hierarchical approach to achieve</span><br><span>high-resolution backmapping. HEroBM is capable of handling any type of CG mapping, providing a</span><br><span>versatile and efficient protocol for reconstructing atomistic structures with high accuracy. Grounded</span><br><span>in local principles, HEroBM spans the entire chemical space and can be applied across systems of</span><br><span>varying composition and sizes. We demonstrate the versatility of our framework through a range of</span><br><span>biological systems, including a complex real-case scenario. Here, our end-to-end backmapping approach</span><br><span>accurately generates atomistic coordinates for a G protein-coupled receptor bound to an organic small</span><br><span>molecule within a cholesterol/phospholipid bilayer. The high-fidelity HEroBM backmapping enables</span><br><span>researchers to effortlessly transition between CG and all-atom simulations, opening unprecedented</span><br><span>avenues for molecular investigations.</span></p>

opencc-by-4.0Jun 2024View details →
zenodo48/100

Data from Automated plankton image analysis using convolutional neural networks

<p>Datasets and code from Luo et al., &quot;Automated plankton image analysis using convolutional neural networks.&quot; Limnology and Oceanography Methods.</p> <p>Data include:</p> <p>1) 42,564 item training library, sorted in 108 classes,</p> <p>2) 42,548 item test set for filtering thresholds, sorted into 38 groups. These images are independent from the training library, and are used for setting the thresholds for post-classification filtering.<br> CSV file:&nbsp;Luo_etal_FT_images_pred.csv&nbsp;contains the image name, predicted class, predicted probability, and validated group. Note that the file class_to_group.csv is needed to match up the class names to the group names.</p> <p>3) 75,000 item fully random, validated set for confusion matrix calculations, sorted into 38 groups. This set is a representation of the full dataset, selected at random after classification.&nbsp;<br> CSV file:&nbsp;Luo_etal_confusionmatrix_images.csv&nbsp;contains the image name, predicted class, predicted probability, and validated group. Note that the file class_to_group.csv is needed to match up the class names to the group names.</p> <p>&nbsp;</p> <p>Scripts and programs:</p> <p>1) Segmentation.zip contains the scripts and executables for the segmentation program.</p> <p>2) Plankton_template.zip contains the archived version of the SparseConvNet program used in manuscript&nbsp;(current version available at:&nbsp;https://github.com/btgraham/SparseConvNet or&nbsp;https://github.com/facebookresearch/SparseConvNet)<br> Note that google-sparsehash is necessary for running SparseConvNet.<br> Also,&nbsp;plankton_epoch-150.cnn are the weights from the training used in the manuscript, and should be placed in the /weights folder if you want&nbsp;to replicate the classifications.</p>

opencc-by-4.0Oct 2018View details →
zenodo48/100

SCG Dataset from Graph Neural Networks in Supply Chain Analytics and Optimization: Concepts, Perspectives, Dataset and Benchmarks

<p><strong>Abstract:</strong> Graph Neural Networks (GNNs) have recently gained traction in transportation, bioinformatics, language and image processing, but research on their application to supply chain management remains limited. Supply chains are inherently graph-like, making them ideal for GNN methodologies, which can optimize and solve complex problems. The barriers include a lack of proper conceptual foundations, familiarity with graph applications in SCM, and real-world benchmark datasets for GNN-based supply chain research. To address this, we discuss and connect supply chains with graph structures for effective GNN application, providing detailed formulations, examples, mathematical definitions, and task guidelines. Additionally, we present a multi-perspective real-world benchmark dataset from a leading FMCG company in Bangladesh, focusing on supply chain planning. We discuss various supply chain tasks using GNNs and benchmark several state-of-the-art models on homogeneous and heterogeneous graphs across six supply chain analytics tasks. Our analysis shows that GNN-based models consistently outperform statistical ML and other deep learning models by around 10-30% in regression, 10-30% in classification and detection tasks, and 15-40% in anomaly detection tasks on designated metrics. With this work, we lay the groundwork for solving supply chain problems using GNNs, supported by conceptual discussions, methodological insights, and a comprehensive dataset.</p>

opencc-by-4.0Sep 2024View details →
zenodo48/100

Input Dataset for Estimating Continuous Soil Water Retention Curves Using Physics-Informed Neural Networks

<p>This dataset was used as input to a physics-informed neural network (PINN) model developed to estimate continuous soil water retention curves (SWRCs). It includes basic soil properties such as particle-size distribution (sand, silt, clay), organic carbon content (OC), bulk density (BD), and measurements of soil water retention at various matric potentials. These inputs allow the model to learn the relationship between soil properties and water retention, via both data and embedded physical constraints. This data set consists of 4,200 Danish soil samples with measurements spanning the wet and dry ends of the SWRC.&nbsp;</p>

opencc-by-4.0Nov 2024View details →
zenodo48/100

Training data for neural network-based determination of nematic elastic constants

<p>Neural network training data packets (<strong><em>intensities_{i}.csv, K1K3_{i}.csv</em></strong>), each consisting of 1000 training data pairs, used in a machine learning-based method for determination of&nbsp;Frank elastic constants of nematic liquid crystals, experimental measurements of time-dependent light intensities&nbsp;(<strong><em>experimental_time</em></strong>_<strong><em>{i}.csv, experimental_intensity_{i}.csv</em></strong>), diode spectrum data (<strong><em>diode_lbd</em></strong><strong><em>.csv, diode_w.csv</em></strong>).</p> <p>These data sets are associated with the paper <a href="https://www.nature.com/articles/s41598-023-33134-x"><strong><em>[Zaplotnik et al. SciRep, 2023]</em></strong></a></p> <p>This is supplementary material for a Jupyter Notebook uploaded on&nbsp;<a href="https://zenodo.org/record/7368828">Zenodo</a>.</p>

opencc-by-4.0Nov 2022View details →
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Ecological Niche Models, in 2019 and across RCP 2.6, 4.5, and 8.5 scenarios in 2050 and 2100, of 1508 European Marine Species, developed with Artificial Neural Networks, Maximum Entropy, Support Vector Machines, and AquaMaps at 0.5° Resolution

<p>Native ecological niche models of 1508 European species (894 fish and 614 non fish) developed with AquaMaps, Artificial Neural Networks, Maximum Entropy, and Support Vector Machines, for 2019 and under RCP 2.6, 4.5, and 8.5 scenarios in 2050 and 2100, at 0.5&deg; spatial resolution.</p>

opencc-by-4.0Nov 2022View details →
zenodo48/100

ICELEARNING - Detection of ice core particles via deep neural networks

<p>This dataset refers to the ICELEARNING project -&nbsp;Detection of ice core particles via deep neural networks, by Maffezzoli N. et al., <em>The Cryosphere</em>, 10.5194/tc-17-539-2023, 2023.</p> <p>The main folder contains all TRAINING data.&nbsp;</p> <p>The TEST data are contained in the folder /test.&nbsp;</p> <p>Please refer to the&nbsp;<a href="https://github.com/nmaffe/icelearning">icelearning GitHub</a>&nbsp;repository for instructions.&nbsp;</p>

opencc-by-4.0Mar 2023View details →
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Dataset and supplemental codes for : "Referenceless characterisation of complex media using physics-informed neural networks"

<p>Dataset and associated supplemental codes for :&nbsp;&quot;Referenceless characterisation of complex media using physics-informed neural networks&quot;.</p>

opencc-by-4.0Mar 2023View details →
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Advection datasets from "Multi-scale rotation-equivariant graph neural networks for unsteady Eulerian fluid dynamics"

<p>Advection datasets from the paper:<br> &nbsp;&nbsp; &nbsp;Multi-scale rotation-equivariant graph neural networks for unsteady Eulerian fluid dynamics (https://doi.org/10.1063/5.0097679)</p> <p>The datasets are:<br> &nbsp; - AdvBox<br> &nbsp; - AdvInBox<br> &nbsp; - AdvTaylor<br> &nbsp; - AdvCircle<br> &nbsp; - AdvCircleAng<br> &nbsp; - AdvSquare<br> &nbsp; - AdvEllipseH<br> &nbsp; - AdvEllipseV<br> &nbsp; - AdvSpline<br> &nbsp; - AdvSquareAndCircle<br> &nbsp; - Adv3Circles</p> <p>Check the &quot;README.txt&quot; file for information on how the simulations are organised. The features of each dataset and how they were generated are explained in the journal publication.</p> <p>&nbsp;</p> <p>To cite these datasets, use the following reference:</p> <p>Mario Lino, Stathi Fotiadis, Anil A. Bharath, and Chris Cantwell. &quot;Multi-scale rotation-equivariant graph neural networks for unsteady Eulerian fluid dynamics&quot;. Physics of Fluids, 34 (2022).</p> <pre><code>@article{lino2022multi,     author = {Lino, Mario and Fotiadis, Stathi and Bharath, Anil A. and Cantwell, Chris},     title = {{Multi-scale rotation-equivariant graph neural networks for unsteady Eulerian fluid dynamics}},     journal = {Physics of Fluids},     volume = {34},     year = {2022},     url = {https://doi.org/10.1063/5.0097679}, }</code></pre> <p><br> &nbsp;</p>

opencc-by-4.0Apr 2023View details →
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Biodiversity Index, in 2019 and across RCP 4.5, and 8.5 scenarios in 2050 and 2100 of 1508 European Marine Species based on ensemble Ecological Niche Models developed with Artificial Neural Networks, Maximum Entropy, Support Vector Machines, and AquaMaps at 0.5° Resolution

<p>Biodiversity Index in 2019 and across RCP 4.5, and 8.5 scenarios in 2050 and 2100 of 1508 European marine species based on ensemble Ecological Niche Models developed with Artificial Neural Networks, Maximum Entropy, Support Vector Machines, and AquaMaps at 0.5&deg; Resolution. The Index counts the number of species (among the 1508) potentially present in each 0.5&deg; cell according to the ensemble models. For each ensemble model, a threshold of at least 3 models agreeing on species presence in the cell was used to indicate species presence.</p>

opencc-by-4.0Dec 2022View details →
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Ecological Niche Models of 96 European Marine Species, for 2019, developed with AquaMaps, Artificial Neural Networks, Maximum Entropy, and Support Vector Machines at 0.1° Resolution

<p>Native ecological niche models of 96 European marine species of particular commercial and conservation interest developed with AquaMaps, Artificial Neural Networks, Maximum Entropy, and Support Vector Machines, for 2019 at 0.1&deg; spatial resolution.</p>

opencc-by-4.0Nov 2022View details →

ScienceDex guides

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These curated guides explain access requirements, typical timelines, costs, and reuse considerations for widely used research datasets.

Compare curated datasets

Allen Brain Atlas

Allen Brain Atlas is an Allen Institute collection of brain map atlases, datasets, APIs, and analysis tools covering mouse, human, and non-human primate brain resources.

allen-brain-atlas
neuroscienceopenDocumentation, web resources, and API references are available online.
Last verified 2026-04-30Open record

Annotated Behaviour and Observability Dataset (ABODe)

ABODe is a University of Edinburgh DataShare dataset for behavior classification in group-housed mice using home-cage video, identities, bounding boxes, ground-plate positions, and annotator labels.

abode-home-cage
behavioral-neuroscienceopenThe DataShare record exposes download links for annotations, documentation, license text, and the zipped per-snippet data directory.
Last verified 2026-04-30Open record

DANDI Archive for NWB datasets

DANDI is a BRAIN Initiative archive for publishing and sharing neurophysiology data, including electrophysiology, optophysiology, and behavioral data packaged as NWB and related standards.

dandi-nwb
electrophysiologyopenPublished Dandiset metadata and archive endpoints are available through the production DANDI API.
Last verified 2026-04-30Open record

International Brain Laboratory public data

The International Brain Laboratory public data releases expose standardized mouse decision-making experiments, including Neuropixels recordings, widefield calcium imaging, behavior, and session metadata accessed through the ONE API.

ibl
behavioral-neuroscienceopenPublic sessions can be searched and loaded from the IBL public data server through ONE.
Last verified 2026-04-29Open record

OpenNeuro

OpenNeuro is a free, open platform for sharing neuroimaging datasets, with public search, dataset pages, and download paths for web, S3, DataLad, and the OpenNeuro CLI.

openneuro
neuroscienceopenPublished datasets are available on demand over the internet.
Last verified 2026-04-29Open record