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ADMET-AI: A machine learning ADMET platform for evaluation of large-scale chemical libraries – Data and Models
<p>This repository contains data and models used in the following paper.</p> <p> </p> <p>Swanson, K., Walther, P., Leitz, J., Mukherjee, S., Wu, J. C., Shivnaraine, R. V., & Zou, J. ADMET-AI: A machine learning ADMET platform for evaluation of large-scale chemical libraries. In review.</p> <p> </p> <p>The data and models are meant to be used with the <a href="https://github.com/swansonk14/admet_ai">ADMET-AI</a> code, which runs the ADMET-AI web server at <a href="https://admet.ai.greenstonebio.com/">admet.ai.greenstonebio.com</a>.</p> <p> </p> <p>The data.zip file has the following structure.</p> <p>data</p> <p> drugbank: Contains files with drugs from the <a href="https://go.drugbank.com/">DrugBank</a> that have received regulatory approval. drugbank_approved.csv contains the full set of approved drugs along with ADMET-AI predictions, while the other files contain subsets of these molecules used for testing the speed of ADMET prediction tools.</p> <p> tdc_admet_all: Contains the data (.csv files) and RDKit features (.npz files) for all 41 single-task ADMET datasets from the <a href="https://tdcommons.ai/">Therapeutics Data Commons</a> (TDC).</p> <p> tdc_admet_multitask: Contains the data (.csv files) and RDKit features (.npz files) for the two multi-task datasets (one regression and one classification) constructed by combining the tdc_admet_all datasets.</p> <p> tdc_admet_all.csv: A CSV file containing all 41 ADMET datasets from tdc_admet_all. This can be used to easily look up all ADMET properties for a given molecule in the TDC.</p> <p> tdc_admet_group: Contains the data (.csv files) and RDKit features (.npz files) for the 22 TDC ADMET Benchmark Group datasets with five splits per dataset.</p> <p> tdc_admet_group_raw: Contains the raw data (.csv files) used to construct the five splits per dataset in tdc_admet_group.</p> <p> </p> <p>The models.zip file has the following structure. Note that the ADMET-AI website and Python package use the multi-task Chemprop-RDKit models below.</p> <p>models</p> <p> tdc_admet_all: Contains Chemprop and Chemprop-RDKit models trained on all 41 single-task TDC ADMET datasets.</p> <p> tdc_admet_all_multitask: Contains Chemprop and Chemprop-RDKit models trained on the two multi-task TDC ADMET datasets (one regression and one classification).</p> <p> tdc_admet_group: Contains Chemprop and Chemprop-RDKit models trained on the 22 TDC ADMET Benchmark Group datasets.</p>
Machine Learning Classification Workflow and Datasets for Ionospheric VLF Data Exclusion
<p><span>This data includes the pre-processed dataset, along with a novel workflow that utilizes the PyCaret library and a post-processing workflow. The code and data serve educational purposes in the interdisciplinary field of machine learning and ionospheric physics science, as well as being useful to other researchers for diverse objectives. </span></p> <p><span><span>Acknowledgements:</span></span></p> <p><span><span>The WALDO database (<a href="https://waldo.world"><span>https://waldo.world</span></a>, accessed on October 1, 2023) provides VLF data. It is run collaboratively by the University of Colorado Denver and the Georgia Institute of Technology, utilizing data gathered from Stanford University and those two institutions. It has been made possible by numerous grants from the Department of Defense, NASA, and the NSF.<span> </span></span></span></p> <p> </p> <p> </p>
Data for simultaneous inference of sea ice state and surface emissivity model using machine learning and data assimilation
<h2>Overview</h2> <p>This dataset supports the draft manuscript "Simultaneous inference of sea ice state and surface emissivity model using machine learning and data assimilation" which describes a way to infer the daily maps of the sea ice concentration and empirical properties of the sea ice (relating to its snow cover and its physical properties, such as air inclusions) along with the creation of a new empirical model for the sea ice surface emissivity. This is done using knowledge of the atmosphere state, skin temperature and ocean water emissivity from the European Centre for Medium-range Weather Forecasts (ECMWF) weather forecasting model and the observed radiances at microwave frequencies from the Advanced Microwave Scanning Radiometer 2 (AMSR2). The inverse modelling and state estimation is achieved by combining empirical machine learning elements in a Bayesian-inspired network along with a number of physical components. The work also introduces the idea of an "empirical state", in this case describing the aspects of the sea ice physical state which affect the observations, and which is defined by the inputs to the new empirical model component (in machine learning terms, it is defined by the latent input state of a neural network). This dataset includes the data used in training the model and inferring the sea ice parameters, as well as the outputs from that training process. The software used to perform the training is in Python and uses the Keras and Tensorflow software. See the draft manuscript for full details of this data.</p> <p>The code used in the draft manuscript is archived at <a href="https://doi.org/10.5281/zenodo.10013542">https://doi.org/10.5281/zenodo.10013542</a></p> <p>The data used in the draft manuscript is archived at <a href="https://doi.org/10.5281/zenodo.10033377">https://doi.org/10.5281/zenodo.10033377</a></p> <h2>Training data </h2> <h3>Observation space training and ancillary data</h3> <p>Training is done at the location of AMSR2 superobservations (superobs) over ocean with less than 1% land contamination and polewards of 45 degrees latitude, between 1st July 2020 and 30th June 2021. There are 64,184,021 superobs used. A superob is the average of all raw JAXA level 1B observations from one orbit falling into a grid box on an approximately constant area (reduced Gaussian) grid at approximately 40 km by 40 km resolution (noting that polar regions can thus have up to around 7 superobs per day). The superobs have been computed using the field of view central locations for each channel as derived from the JAXA level 1B data. A subset of 10 of the AMSR2 channels is used, from 10 GHz, V polarised, to 89 GHz, H polarised.</p> <p>At each superob location, the relevant fields from the ECMWF 12 hour 'background' forecast are interpolated to the observation time and location. The atmosphere is represented indirectly by the relevant radiative transfer terms from a scattering radiative transfer model. The sea ice concentration from the ECMWF OCEAN5 analysis is included as a validation reference but is not used in the training itself, except to provide a monthly mean first guess to speed up the training. Each field is provided in a separate netCDF file:</p> <ul> <li>field_v2_JULIAN_DAY.nc - superob time in days since 12 UTC on Nov 24th 4714 BC on the proleptic Gregorian calendar</li> <li>field_v2_LAT.nc - superob central latitude in degrees</li> <li>field_v2_LON.nc - superob central longitude in degrees</li> <li>field_v2_IGRID.nc - corresponding grid number on the map grid used in this work (see below)</li> <li>field_v2_OBSVALUE.nc - observed superob brightness temperature at each of 10 AMSR2 channels.</li> <li>field_v2_TSFC.nc - skin temperature computed by the ECMWF forecast model</li> <li>field_v2_WINDSPEED10M.nc - 10m wind speed computed by the ECMWF forecast model</li> <li>field_v2_EMIS_WATER.nc - Ocean water surface emissivity at 10 AMSR2 channels, simulated from the ECMWF forecast fields using the FASTEM-6 model</li> <li>field_v2_CLOUD_FRACTION.nc - Effective cloud fraction used in the atmospheric radiative transfer model at each of 10 AMSR2 channels</li> <li>field_v2_TAUSFC_CLD.nc - Surface to space transmittance in the cloudy column at each of 10 AMSR2 channels</li> <li>field_v2_TUP_CLD.nc - Upwelling brightness temperature from the atmosphere in the cloudy column at each of 10 AMSR2 channels</li> <li>field_v2_TDOWN_CLD.nc - Downwelling brightness temperature from the atmosphere in the cloudy column at each of 10 AMSR2 channels</li> <li>field_v2_TAUSFC.nc - Equivalently for the clear column</li> <li>field_v2_TUP.nc - Equivalently for the clear column</li> <li>field_v2_TDOWN.nc - Equivalently for the clear column</li> <li>field_v2_SEAICE.nc - Sea ice concentration from the ECMWF OCEAN5 analysis, for validation only (not used in training)</li> </ul> <h3>Grid space data: initial data for training; validation sea ice data</h3> <p>A number of properties are provided to the hybrid physical-empirical model that is being trained, on a special map grid defined in this project, including all 62,499 of the reduced Gaussian 40km grid points that have at least one superob at some point during the year of training data. These are:</p> <ul> <li>ifs_seaice_initials_year.nc - sea ice concentration from OCEAN5, monthly averaged on the grid, and then provided on all days of the relevant month as initial conditions (technically, first guess) for the training. This includes an additional day before the beginning of the training, used for time-lagging (see draft paper).</li> <li>ifs_tsfc_year_dailyx.nc - skin temperature from ECMWF forecast fields at observation locations, averaged onto the daily grid, to help provide constraints on the likelihood of sea ice as part of a sea ice loss function.</li> </ul> <p>For diagnostic and validation purposes, the ECMWF OCEAN5 analysis is also provided on the grid:</p> <ul> <li>ifs_seaice_year.nc - sea ice concentration from OCEAN5 at observation locations, averaged onto the daily grid</li> </ul> <p>All these fields are provided on the following dimensions:</p> <ul> <li>LON - the longitude of the grid point in degrees</li> <li>DAY - the day through the training year (0-364, 1st July 2020 to 30th June 2021) or through the training year extended forward by one day (30th June 2020) for the sea ice (0-365). In practice the days are offset by 3 hours from the UTC day to match the ECMWF data assimilation windows, which start at 21 UTC the day before.</li> </ul> <p>The latitude is also provided</p> <ul> <li>LAT - the latitude of the grid point in degrees</li> </ul> <p>Note that the observation location IGRID is on the custom grid of the ML model that is defined implicitly in these gridded files. The LON and LAT vectors in these files are the longitude and latitude points of the grid and are of 62499 in length. The IGRID number for an observation is the index into these arrays from 0-62498.</p> <h2>Outputs from training</h2> <p>The following files are the output and diagnostics from the year-long training. The python code and the draft paper are the primary documentation for these:</p> <ul> <li>models_year.nc - settings of the model are recorded here, along with the trained values of the smaller empirical components/layers within the hybrid model. For example, the layer weights of the wind speed bias correction, the observation space bias correction, and the empirical surface emissivity model are recorded here. The values of the loss function at each epoch are also recorded here.</li> <li>properties_year.nc - trained values of each of 3 empirical properties of sea ice on the map grid (3 properties by 62499 locations by 365 days from 1st July 2020)</li> <li>seaice_year.nc - inferred values of sea ice fraction on the map grid (62499 locations by 365 days from 1st July 2020, discarding the additional day at the start)</li> <li>tbsim_year.nc - simulated AMSR2 brightness temperatures from the trained network</li> <li>tbsim_initial_year.nc - simulated AMSR2 brightness temperatures using the untrained network</li> </ul> <p>The longitude and latitude of the map grid is found in any of the initial data files described in the previous section. The days are 0-364 corresponding to 1st July 2020 to 30th June 2021.</p> <h3>Sea ice surface emissivity at grid locations</h3> <p>A packaged version of the sea ice surface emissivity is provided at grid locations, alongside the surface emissivity model, the sea ice concentration and the four inputs to the model, i.e. the normalised skin temperature and the three empirical variables:</p> <ul> <li>emissivity_grid_year.nc</li> </ul> <p>Note that in the training, the surface emissivity is computed at observation locations and has not been stored due to memory limitations. For easier comparison to other datasets, the surface emissivity has been recomputed on grid locations in this package, using the year-long trained emissivity model and its trained inputs. The sea ice surface emissivity is only physically meaningful for sea ice concentrations above around 0.25. Also be aware of the "hole at the pole" which is the small region of the Arctic ocean that is sometimes not covered by an AMSR2 overpass, and which is found from 88 degrees N. On days where the hole or part of the hole exists, the sea ice emissivity on the grid is not valid at these locations. These locations can be identified by having all values of the empirical properties zero (because the empirical properties were never constrained by any observations on that day, and remain at their initial values before training).</p> <h2>Sensitivity tests</h2> <p>Extensive sensitivity tests were carried out, as described in the appendices of the draft paper and as documented in the Python code, using the month of August 2020 as an example. These required equivalent month-long training and initial data similar to those described above, but all observation space fields are contained within the same file in this case. Output files follow similar principles to those described above. The full package is provided as a tar file:</p> <ul> <li>sensitivity.tar</li> </ul> <p>This contains the training and initial files:</p> <ul> <li>amsr2_v2_202008.nc</li> <li>ifs_tsfc_dailyx_202008.nc</li> <li>ifs_seaice_202008.nc</li> </ul> <p>as well as directories containing the trained model outputs and diagnostics at each of the sensitivity tests, using the same formats as described for the yearly training, with these names:</p> <ul> <li>nprop - number of empirical properties</li> <li>epoch - number of epochs</li> <li>deep - configuration of the empirical sea ice emissivity model, including multiple layers of nonlinear dense neural network</li> <li>bseaice - background error for the sea ice physical bounds background error (loss) term</li> <li>bemis - background error for the sea ice emissivity background error (loss) term</li> <li>bbias - background error for the bias correction background error (loss) term</li> <li>batchsize - batch size used in training</li> <li>bbatchsize - extended epochs testing of batch size used in training</li> </ul> <h2>Licensing</h2> <p>This data product is published under a Creative Commons Attribution 4.0 International (CC BY 4.0). To view a copy of this licence, visit <a href="https://creativecommons.org/licenses/by/4.0/">https://creativecommons.org/licenses/by/4.0/</a></p> <p>You are free to:</p> <ul> <li>Share — copy and redistribute the material in any medium or format</li> <li>Adapt — remix, transform, and build upon the material for any purpose, even commercially.</li> </ul> <p>Under the following terms:</p> <ul> <li>You must give appropriate credit (attribution) to ECMWF as outlined below, provide a link to the licence, and indicate if changes were made.</li> <li>No additional restrictions — You may not apply legal terms or technological measures that legally restrict others from doing anything the licence permits.</li> </ul> <p>The following wording shall be attached to the use of this ECMWF data product: </p> <ol> <li>Copyright statement: Copyright "© 2023 European Centre for Medium-Range Weather Forecasts (ECMWF)".</li> <li>Source <a href="http://www.ecmwf.int/">www.ecmwf.int </a>and <a href="https://doi.org/10.5281/zenodo.10009497">https://doi.org/10.5281/zenodo.10009497</a></li> <li>Licence Statement: This data is published under a Creative Commons Attribution 4.0 International (CC BY 4.0). <a href="https://creativecommons.org/licenses/by/4.0/">https://creativecommons.org/licenses/by/4.0/</a></li> <li>Disclaimer: ECMWF does not accept any liability whatsoever for any error or omission in the data, their availability, or for any loss or damage arising from their use.</li> <li>Where applicable, an indication if the material has been modified and an indication of previous modifications.</li> <li>DOI: 10.5281/zenodo.10009498</li> </ol> <p>Original data for this value-added product was provided by Japan Aerospace Exploitation Agency (JAXA). Specifically, this dataset builds on the Advanced Microwave Scanning Radiometer 2 (AMSR2) level 1B data available from the JAXA G-Portal, https://gportal.jaxa.jp/gpr/, which has the following attribution and licensing:</p> <ol> <li>Give credit for the original data to JAXA, i.e. "Original data for this value added data product was provided by Japan Aerospace Exploration Agency"</li> <li>DOI for original JAXA data is L1B-Brightness temperature (TB) GCOM-W/AMSR2 L1B Brightness Temperature: <a href="https://doi.org/10.57746/EO.01gs73ans548qghaknzdjyxd2h">https://doi.org/10.57746/EO.01gs73ans548qghaknzdjyxd2h</a></li> <li>Original terms of data service from JAXA, with highlighted extracts: <ul> <li><a href="https://gportal.jaxa.jp/gpr/index/eula?lang=en">https://gportal.jaxa.jp/gpr/index/eula</a> <ol> <li>The user is entitled to use G-Portal data free of charge without any restrictions (including commercial use) except for the condition about acknowledgement of data credit as stipulated in Article 7.(2). (see above)</li> <li>JAXA is collecting results (papers, theses, reports, etc.) using G-Portal data. If you have any results using G-Portal data, please mail/e-mail a copy of the result to G-Portal Support Desk (Contact Information written at the end of the Terms of Use). We appreciate your cooperation very much.</li> </ol> </li> </ul> </li> </ol>
Supplementary material: Machine learning and phylogenetic models identify predictors of genetic variation in Neotropical amphibians
<p><strong>Aim: </strong>Intraspecific genetic variation is key for adaptation and survival in changing environments and is known to be influenced by many factors, including population size, dispersal, and life history traits. We investigated genetic variation within Neotropical amphibian species to provide insights into how natural history traits, phylogenetic relatedness, climatic, and geographic characteristics can explain intraspecific genetic diversity.</p> <p><strong>Location:</strong> Neotropics.</p> <p><strong>Taxon:</strong> Amphibians.</p> <p><strong>Methods: </strong>We assembled datasets using open-access databases for natural history traits, genetic sequences, phylogenetic trees, climatic, and geographic data. For each species, we calculated overall nucleotide diversity (<em>π</em>) and tested for isolation by distance (IBD) and isolation by environment (IBE). We then identified predictors of <em>π</em>, IBD, and IBE using Random Forest (RF) regression or RF classification. We also fitted phylogenetic generalized linear mixed models (PGLMMs) to predict<em> π</em>, IBD, and IBE.</p> <p><strong>Results:</strong> We compiled 4,052 mitochondrial DNA sequences from 256 amphibian species (230 frogs and 26 salamanders), georeferencing 2,477 sequences from 176 species that were not linked to occurrence data. RF regressions and PGLMMs were congruent in identifying range size and precipitation (σ) as the most important predictors of <em>π</em>, influencing it positively. RF classification and PGLMMs identified minimum elevation as an important predictor of IBD; most species without IBD tended to occur at higher elevations. Maximum latitude and precipitation (σ) were the best predictors of IBE, and most species without IBE occur at lower latitudes and in areas with more variable precipitation.</p> <p><strong>Main conclusions: </strong>This study identified predictors of genetic variation in Neotropical amphibians using both machine learning and phylogenetic methods. This approach was valuable to determine which predictors were congruent between methods. We found that species with small ranges or living in zones with less variable precipitation tended to have low genetic diversity. We also showed that Western Mesoamerica, Andes, and Atlantic Forest biogeographic units harbor high diversity across many species that should be prioritized for protection. These results could play a key role in the development of conservation strategies for Neotropical amphibians.</p>
PPARδ dataset curated and enriched using the Enalos tools and Enalos KNIME nodes for machine learning analysis (SCENARIOS project)
<p><span>A curated and enriched dataset for PPAR</span>δ<span>, suitable for in silico model development, was obtained from PubChem BioAssay under the numeric identifier AID 469785 using Enalos tools and Enalos KNIME nodes. This dataset comprises 136 compounds that induce luciferase activity, serving as an indicator of agonist activity against the human PPAR</span>δ<span> ligand-binding domain. These molecules were tested in a human embryonic kidney cell line (293T), co-transfected with a chimeric plasmid containing the yeast GAL4 DNA-binding domain (DBD). All 136 oxazole-based compounds retrieved from the dataset are accompanied by their half-maximal effective concentration (EC50) and enriched with 777 molecular descriptors extracted from their 2D structure using EnalosMold2 KNIME nodes</span></p>
Tandem Mass Spectrometry Dataset for Machine Learning in Metabolomics
<p>This dataset contains tandem mass spectrometry data cleaned and processed from the publicly available GNPS Spectral Library. We aim to continuously update this dataset with new data points as the spectral libraries expand.</p>
RAM-SCB ROPE Dataset and Machine Learning Models with Code
<p>This repository contains the machine learning datasets and programs used in the development of the RAM-SCB ROPE.</p>
dataset for Machine Learning Surrogates for Surface Complexation Model of Uranium Sorption to Oxides
<p>The data sets are used to train, validate, and test SCM surrogates for uranium sorption on oxide surfaces. </p> <p>train_norm.csv, val_norm.csv, and test_norm.csv are used to train, validate, and evaluate DNN-SCM surrogate. </p> <p>test_set1.csv and test_set2.csv are two additional datasets to evaluate the model's performance. </p>
Engineering Machine Learning features to predict adsorption of carbon dioxide and nitrogen in metal-organic frameworks
<p>This repository contains CIF files for metal-organic frameworks and Grand canonical Monte Carlo (GCMC) simulation results for the article <em>Engineering Machine Learning features to predict adsorption of carbon dioxide and nitrogen in metal-organic frameworks</em> by Zijun Deng and Lev Sarkisov.</p>
Thermal conductivity analysis of polymer-derived nano-composite via image-base structure reconstruction, computational homogenization and machine learning
<p>This dataset includes supplementary data and utilities for validating simulation results and training machine learning models as outlined in the publication titled "Thermal Conductivity Analysis of Polymer-Derived Nanocomposite via Image-Based Structure Reconstruction, Computational Homogenization, and Machine Learning" (<a href="https://doi.org/10.1002/adem.202302021">Fathidoost, 2024</a>).</p> <p>This dataset containes the microstructure images (identified by particle diameters size \(D_1\) and \(D_2\) volume fraction \(V_\mathrm{f}\) and aspect ratio \(A_\mathrm{r}\)) (see Table 1) and their corresponding homogenized thermal conductivity. these images resemble the microstructure of the monolithic \(\mathrm{(Hf,Ta)C/SiC}\) ceramic following FAST sintering, the material system of this work (<a href="https://doi.org/10.1002/adem.202302021">Fathidoost, 2024</a>). White and black colors within the images represent distinct regions of the material system, respectively referring to former powder particles (FPPs) and sinter necks (SNs), which is explained in this work.</p> <p>Table 1. Parameterized descriptors extracted from the mesoscale SEM image analysis</p> <table> <tbody> <tr> <td>Param.</td> <td>Mean [unit]</td> <td>Std.</td> </tr> <tr> <td>\(D_{1}\)</td> <td>40, 50, 60 [μm]</td> <td>20%</td> </tr> <tr> <td>\(D_{2}\)</td> <td>20, 25, 26, 30, 33, 40 [μm]</td> <td>30%</td> </tr> <tr> <td>\(V_\mathrm{f}\)</td> <td>1.5, 2.0</td> <td>-</td> </tr> <tr> <td>\(A_\mathrm{r}\)</td> <td>35, 40, 45, 55, 60 [%]</td> <td>-</td> </tr> </tbody> </table> <p>This dataset contains:</p> <ul> <li><em>dataset.csv: </em>containing a summary of data including the names of microstructure images, their corresponding geometric details, as well as the first and third principal components of two-point statistics for all images, along with the effective thermal conductivity of the corresponding microstructures. Further details can be found in the associated publication.</li> <li><em>microstructures_images.zip</em>: containing binary cross-section images of the RVEs from synthetic microstructures。</li> <li><em>results.zip:</em> contains all the simulation results based on digitized diffuse-interface microstructures, which can be opened by the post-processing software, such as ParaView.</li> </ul>
Data-Driven Discovery of Carbonyl Organic Electrode Molecules: Machine Learning and Experiment
<p>Prediction model of organic molecular electrode</p>
Source data for graphs and charts used in the paper "A machine learning-based estimator for real-time earthquake ground-shaking predictions in Southern California"
<h1>DESCRIPTION:</h1> <h3>This repository contains the source data for graphs and charts used in the paper "A machine learning-based estimator for real-time earthquake ground-shaking predictions in Southern California" submitted and accepted at "Communications Earth & Environment journal" </h3> <h3>Marisol Monterrubio-Velasco, Scott Callaghan, David Modesto, Jose Carlos Carrasco, Rosa M. Badi , Pablo Pallares, Fernando Vázquez-Novoa, Enrique S. Quintana-Ortı́, Marta Pienkowska, and Josep de la Puente</h3> <h2><strong>DATA FOR FIGURES: </strong></h2> <h3><strong>Figure 1 : </strong></h3> <p>The data used in this figure comes from the CyberShake Study 15.4. Seismogram, intensity measure, and duration data from CyberShake Study 15.4 is available through the SCEC CyberShake Study 15.4 Globus Collection, served by the University of Southern California's Center for Advanced Research Computing. Direct link:<a href="https://g-46eaba.a78b8.36fe.data.globus.org/ACTN/3886/PeakVals_ACTN_10_0.bsa">https://g-46eaba.a78b8.36fe.data.globus.org</a>."</p> <h3><strong>Figure 2:</strong></h3> <p><strong>Model evaluation on the validation dataset for T = 2s</strong></p> <p>1. Random Forest predictions using the optimized hyperparameters depth=30, n_estimators=30 for the validation dataset at T=2s</p> <p><a href="../records/10640493/files/y_pred_dislib_T2s_depth-30_n_estimators-30_val_MODEL_ORIGINAL_Dataset_ORIGINAL_ALL_log10.dat?download=1&preview=1">y_pred_dislib_T2s_depth-30_n_estimators-30_val_MODEL_ORIGINAL_Dataset_ORIGINAL_ALL_log10.dat</a></p> <p>2. Artificial Neural Network predictions using the optimized hyperparameters 9layer and 256 neurons for the validation dataset at T=2s</p> <p><a href="../api/records/10640493/draft/files/Prediction_NN_BS_256_9capas_DataSet_AllRuptureVariations_OneRuptureID_Period2.0_ALL_Validation_log10.csv/content" target="_blank" rel="noopener noreferrer">Prediction_NN_BS_256_9capas_DataSet_AllRuptureVariations_OneRuptureID_Period2.0_ALL_Validation_log10.csv</a></p> <p>3. True values for the validation dataset at T=2s</p> <p><a href="../records/10640493/files/y_pred_dislib_T2s_depth-30_n_estimators-30_val_MODEL_ORIGINAL_Dataset_ORIGINAL_ALL_log10.dat?download=1&preview=1">y_true_dislib_T2s_depth-30_n_estimators-30_val_MODEL_ORIGINAL_Dataset_ORIGINAL_ALL_log10.dat</a></p> <h3><strong>Figure 3:</strong></h3> <p><strong>Error metrics obtained for each simulated scenario using:</strong></p> <p><strong>- Artificial Neural Networks</strong></p> <p><a href="../api/records/10640493/draft/files/Test_Results_metrics_paper_5.0_NN.csv/content" target="_blank" rel="noopener noreferrer">Test_Results_metrics_paper_2.0_NN.csv</a>, <a href="../api/records/10640493/draft/files/Test_Results_metrics_paper_5.0_NN.csv/content" target="_blank" rel="noopener noreferrer">Test_Results_metrics_paper_3.0_NN.csv</a>, <a href="../api/records/10640493/draft/files/Test_Results_metrics_paper_5.0_NN.csv/content" target="_blank" rel="noopener noreferrer">Test_Results_metrics_paper_5.0_NN.csv</a>, <a href="../api/records/10640493/draft/files/Test_Results_metrics_paper_5.0_NN.csv/content" target="_blank" rel="noopener noreferrer">Test_Results_metrics_paper_10.0_NN.csv</a></p> <p><strong>- Random Forest regressor</strong></p> <p><a href="../api/records/10640493/draft/files/Test_Results_metrics_paper_5.0_NN.csv/content" target="_blank" rel="noopener noreferrer">Test_Results_metrics_paper_2.0_RF.csv</a>, <a href="../api/records/10640493/draft/files/Test_Results_metrics_paper_5.0_NN.csv/content" target="_blank" rel="noopener noreferrer">Test_Results_metrics_paper_3.0_RF.csv</a>, <a href="../api/records/10640493/draft/files/Test_Results_metrics_paper_5.0_NN.csv/content" target="_blank" rel="noopener noreferrer">Test_Results_metrics_paper_5.0_RF.csv</a>, <a href="../api/records/10640493/draft/files/Test_Results_metrics_paper_5.0_NN.csv/content" target="_blank" rel="noopener noreferrer">Test_Results_metrics_paper_10.0_RF.csv</a></p> <p><strong>- ASK14 GMPE</strong></p> <p><a href="../api/records/10640493/draft/files/Results_metrics_paper_3.0_GMPE.csv/content" target="_blank" rel="noopener noreferrer">Results_metrics_paper_2.0_GMPE.csv</a>, <a href="../api/records/10640493/draft/files/Results_metrics_paper_3.0_GMPE.csv/content" target="_blank" rel="noopener noreferrer">Results_metrics_paper_3.0_GMPE.csv</a>, <a href="../api/records/10640493/draft/files/Results_metrics_paper_3.0_GMPE.csv/content" target="_blank" rel="noopener noreferrer">Results_metrics_paper_5.0_GMPE.csv, </a><a href="../api/records/10640493/draft/files/Results_metrics_paper_3.0_GMPE.csv/content" target="_blank" rel="noopener noreferrer">Results_metrics_paper_10.0_GMPE.csv</a></p> <h3>Figure 4:</h3> <p><strong>MLESmap RotD50 predictions on a validation event of magnitude 6.85</strong></p> <p><a href="../api/records/10640493/draft/files/RF_predictions_T10s_map_2748.csv/content" target="_blank" rel="noopener noreferrer">RF_predictions_T2s_map_2748.csv, </a><a href="../api/records/10640493/draft/files/ASK_14_prediction_T10s_map_2748.csv/content" target="_blank" rel="noopener noreferrer">ASK_14_prediction_T2s_map_2748.csv </a>, <a href="../api/records/10640493/draft/files/ANN_predictions_T10s_map_2748.csv/content" target="_blank" rel="noopener noreferrer">ANN_predictions_T2s_map_2748.csv</a></p> <p><a href="../api/records/10640493/draft/files/RF_predictions_T10s_map_2748.csv/content" target="_blank" rel="noopener noreferrer">RF_predictions_T3s_map_2748.csv, </a><a href="../api/records/10640493/draft/files/ASK_14_prediction_T10s_map_2748.csv/content" target="_blank" rel="noopener noreferrer">ASK_14_prediction_T3s_map_2748.csv </a>, <a href="../api/records/10640493/draft/files/ANN_predictions_T10s_map_2748.csv/content" target="_blank" rel="noopener noreferrer">ANN_predictions_T3s_map_2748.csv</a></p> <p><a href="../api/records/10640493/draft/files/RF_predictions_T10s_map_2748.csv/content" target="_blank" rel="noopener noreferrer">RF_predictions_T5s_map_2748.csv, </a><a href="../api/records/10640493/draft/files/ASK_14_prediction_T10s_map_2748.csv/content" target="_blank" rel="noopener noreferrer">ASK_14_prediction_T5s_map_2748.csv </a>, <a href="../api/records/10640493/draft/files/ANN_predictions_T10s_map_2748.csv/content" target="_blank" rel="noopener noreferrer">ANN_predictions_T5s_map_2748.csv</a></p> <p><a href="../api/records/10640493/draft/files/RF_predictions_T10s_map_2748.csv/content" target="_blank" rel="noopener noreferrer">RF_predictions_T10s_map_2748.csv, </a><a href="../api/records/10640493/draft/files/ASK_14_prediction_T10s_map_2748.csv/content" target="_blank" rel="noopener noreferrer">ASK_14_prediction_T10s_map_2748.csv </a>, <a href="../api/records/10640493/draft/files/ANN_predictions_T10s_map_2748.csv/content" target="_blank" rel="noopener noreferrer">ANN_predictions_T10s_map_2748.csv</a></p> <h3>Figure 5:</h3> <p><strong>Spatial configuration of five historical earthquakes and BBP stations also including the coordinates of synthetic stations from the CS_15_4 study</strong></p> <p><a href="../api/records/10640493/draft/files/SyntheticStationsCoordinates_CS_15.4.csv/content" target="_blank" rel="noopener noreferrer">SyntheticStationsCoordinates_CS_15.4.csv, </a><a href="../api/records/10640493/draft/files/Whittier_BBP_sites.csv/content" target="_blank" rel="noopener noreferrer">Whittier_BBP_sites.csv</a>, <a href="../api/records/10640493/draft/files/Northridge_BBP_sites.csv/content" target="_blank" rel="noopener noreferrer">Northridge_BBP_sites.csv</a>, <a href="../api/records/10640493/draft/files/North_Palm_Springs_BBP_sites.csv/content" target="_blank" rel="noopener noreferrer">North_Palm_Springs_BBP_sites.csv</a>, <a href="../api/records/10640493/draft/files/Landers_BBP_sites.csv/content" target="_blank" rel="noopener noreferrer">Landers_BBP_sites.csv</a>, <a href="../api/records/10640493/draft/files/Hector_Mine_BBP_sites.csv/content" target="_blank" rel="noopener noreferrer">Hector_Mine_BBP_sites.csv</a></p> <h3><strong>Figure 6:</strong></h3> <p><strong>RotD50 predictions for real events for the ‘inside’ stations </strong></p> <p>NN_layers9North_Palm_Springs_IN_event_metrics-T_10.csv, NN_layers9Northridge_IN_event_metrics-T_10.csv, NN_layers9Landers_IN_event_metrics-T_10.csv, NN_layers9Hector_Mine_IN_event_metrics-T_10.csv, <a href="../api/records/10640493/draft/files/NN_layers9Whittier_IN_event_metrics-T_2.csv/content" target="_blank" rel="noopener noreferrer">NN_layers9Whittier_IN_event_metrics-T_10.csv</a></p> <p>NN_layers9North_Palm_Springs_IN_event_metrics-T_5.csv, NN_layers9Northridge_IN_event_metrics-T_5.csv, NN_layers9Landers_IN_event_metrics-T_5.csv, NN_layers9Hector_Mine_IN_event_metrics-T_5.csv, <a href="../api/records/10640493/draft/files/NN_layers9Whittier_IN_event_metrics-T_2.csv/content" target="_blank" rel="noopener noreferrer">NN_layers9Whittier_IN_event_metrics-T_5.csv</a></p> <p>NN_layers9North_Palm_Springs_IN_event_metrics-T_3.csv, NN_layers9Northridge_IN_event_metrics-T_3.csv, NN_layers9Landers_IN_event_metrics-T_3.csv, NN_layers9Hector_Mine_IN_event_metrics-T_3.csv, <a href="../api/records/10640493/draft/files/NN_layers9Whittier_IN_event_metrics-T_2.csv/content" target="_blank" rel="noopener noreferrer">NN_layers9Whittier_IN_event_metrics-T_3.csv</a></p> <p>NN_layers9North_Palm_Springs_IN_event_metrics-T_2.csv, NN_layers9Northridge_IN_event_metrics-T_2.csv, NN_layers9Landers_IN_event_metrics-T_2.csv, NN_layers9Hector_Mine_IN_event_metrics-T_2.csv, <a href="../api/records/10640493/draft/files/NN_layers9Whittier_IN_event_metrics-T_2.csv/content" target="_blank" rel="noopener noreferrer">NN_layers9Whittier_IN_event_metrics-T_2.csv</a></p> <h2>Supplementary material:</h2> <h3>Supplementary Fig 2</h3> <p><strong>Boxplots comparing ML models and "true" values</strong></p> <p><strong>- DNN</strong></p> <p><a href="10640493" target="_blank" rel="noopener noreferrer">Prediction_NN_BS_256_9capas_DataSet_AllRuptureVariations_OneRuptureID_Period2.0_ALL_Validation_log10.csv</a></p> <p><a href="10640493" target="_blank" rel="noopener noreferrer">Prediction_NN_BS_256_9capas_DataSet_AllRuptureVariations_OneRuptureID_Period3.0_ALL_Validation_log10.csv</a></p> <p><a href="10640493" target="_blank" rel="noopener noreferrer">Prediction_NN_BS_256_9capas_DataSet_AllRuptureVariations_OneRuptureID_Period5.0_ALL_Validation_log10.csv</a></p> <p><a href="10640493" target="_blank" rel="noopener noreferrer">Prediction_NN_BS_256_9capas_DataSet_AllRuptureVariations_OneRuptureID_Period10.0_ALL_Validation_log10.csv</a></p> <p>- RF</p> <p><a href="../api/records/10640493/draft/files/y_pred_dislib_T2s_depth-30_n_estimators-30_val_MODEL_ORIGINAL_Dataset_ORIGINAL_ALL_log10_8Feat_Plus_RealData.dat/content" target="_blank" rel="noopener noreferrer">y_pred_dislib_T2s_depth-30_n_estimators-30_val_MODEL_ORIGINAL_Dataset_ORIGINAL_ALL_log10_8Feat_Plus_RealData.dat</a></p> <p><a href="../api/records/10640493/draft/files/y_pred_dislib_T2s_depth-30_n_estimators-30_val_MODEL_ORIGINAL_Dataset_ORIGINAL_ALL_log10_8Feat_Plus_RealData.dat/content" target="_blank" rel="noopener noreferrer">y_pred_dislib_T3s_depth-30_n_estimators-30_val_MODEL_ORIGINAL_Dataset_ORIGINAL_ALL_log10_8Feat_Plus_RealData.dat</a></p> <p><a href="../api/records/10640493/draft/files/y_pred_dislib_T2s_depth-30_n_estimators-30_val_MODEL_ORIGINAL_Dataset_ORIGINAL_ALL_log10_8Feat_Plus_RealData.dat/content" target="_blank" rel="noopener noreferrer">y_pred_dislib_T5s_depth-30_n_estimators-30_val_MODEL_ORIGINAL_Dataset_ORIGINAL_ALL_log10_8Feat_Plus_RealData.dat</a></p> <p><a href="../api/records/10640493/draft/files/y_pred_dislib_T2s_depth-30_n_estimators-30_val_MODEL_ORIGINAL_Dataset_ORIGINAL_ALL_log10_8Feat_Plus_RealData.dat/content" target="_blank" rel="noopener noreferrer">y</a><a href="../api/records/10640493/draft/files/y_pred_dislib_T2s_depth-30_n_estimators-30_val_MODEL_ORIGINAL_Dataset_ORIGINAL_ALL_log10_8Feat_Plus_RealData.dat/content" target="_blank" rel="noopener noreferrer">_pred_dislib_T10s_depth-30_n_estimators-30_val_MODEL_ORIGINAL_Dataset_ORIGINAL_ALL_log10_8Feat_Plus_RealData.dat</a></p> <p>- TRUE VALUES FROM CYBERSHAKE SIMULATIONS</p> <p><a href="../api/records/10640493/draft/files/y_pred_dislib_T2s_depth-30_n_estimators-30_val_MODEL_ORIGINAL_Dataset_ORIGINAL_ALL_log10_8Feat_Plus_RealData.dat/content" target="_blank" rel="noopener noreferrer">y_true_dislib_T2s_depth-30_n_estimators-30_val_MODEL_ORIGINAL_Dataset_ORIGINAL_ALL_log10_8Feat_Plus_RealData.dat</a></p> <p><a href="../api/records/10640493/draft/files/y_pred_dislib_T2s_depth-30_n_estimators-30_val_MODEL_ORIGINAL_Dataset_ORIGINAL_ALL_log10_8Feat_Plus_RealData.dat/content" target="_blank" rel="noopener noreferrer">y_true_dislib_T3s_depth-30_n_estimators-30_val_MODEL_ORIGINAL_Dataset_ORIGINAL_ALL_log10_8Feat_Plus_RealData.dat</a></p> <p><a href="../api/records/10640493/draft/files/y_pred_dislib_T2s_depth-30_n_estimators-30_val_MODEL_ORIGINAL_Dataset_ORIGINAL_ALL_log10_8Feat_Plus_RealData.dat/content" target="_blank" rel="noopener noreferrer">y_true_dislib_T5s_depth-30_n_estimators-30_val_MODEL_ORIGINAL_Dataset_ORIGINAL_ALL_log10_8Feat_Plus_RealData.dat</a></p> <p><a href="../api/records/10640493/draft/files/y_pred_dislib_T2s_depth-30_n_estimators-30_val_MODEL_ORIGINAL_Dataset_ORIGINAL_ALL_log10_8Feat_Plus_RealData.dat/content" target="_blank" rel="noopener noreferrer">y_true_dislib_T10s_depth-30_n_estimators-30_val_MODEL_ORIGINAL_Dataset_ORIGINAL_ALL_log10_8Feat_Plus_RealData.dat</a></p> <p> </p> <h3>Supplementary Fig 3</h3> <p><strong>Error metrics obtained for each simulated scenario:</strong></p> <p><strong>Artificial Neural Networks:</strong></p> <p><a href="../api/records/10640493/draft/files/Test_Results_metrics_paper_5.0_NN.csv/content" target="_blank" rel="noopener noreferrer">Test_Results_metrics_paper_2.0_NN.csv</a>, <a href="../api/records/10640493/draft/files/Test_Results_metrics_paper_5.0_NN.csv/content" target="_blank" rel="noopener noreferrer">Test_Results_metrics_paper_3.0_NN.csv</a>, <a href="../api/records/10640493/draft/files/Test_Results_metrics_paper_5.0_NN.csv/content" target="_blank" rel="noopener noreferrer">Test_Results_metrics_paper_5.0_NN.csv</a>, <a href="../api/records/10640493/draft/files/Test_Results_metrics_paper_5.0_NN.csv/content" target="_blank" rel="noopener noreferrer">Test_Results_metrics_paper_10.0_NN.csv</a></p> <p><strong> Random Forest regressor:</strong></p> <p><a href="../api/records/10640493/draft/files/Test_Results_metrics_paper_5.0_NN.csv/content" target="_blank" rel="noopener noreferrer">Test_Results_metrics_paper_2.0_RF.csv</a>, <a href="../api/records/10640493/draft/files/Test_Results_metrics_paper_5.0_NN.csv/content" target="_blank" rel="noopener noreferrer">Test_Results_metrics_paper_3.0_RF.csv</a>, <a href="../api/records/10640493/draft/files/Test_Results_metrics_paper_5.0_NN.csv/content" target="_blank" rel="noopener noreferrer">Test_Results_metrics_paper_5.0_RF.csv</a>, <a href="../api/records/10640493/draft/files/Test_Results_metrics_paper_5.0_NN.csv/content" target="_blank" rel="noopener noreferrer">Test_Results_metrics_paper_10.0_RF.csv</a></p> <p><strong>ASK14 GMPE</strong></p> <p><a href="../api/records/10640493/draft/files/Results_metrics_paper_3.0_GMPE.csv/content" target="_blank" rel="noopener noreferrer">Results_metrics_paper_2.0_GMPE.csv</a>, <a href="../api/records/10640493/draft/files/Results_metrics_paper_3.0_GMPE.csv/content" target="_blank" rel="noopener noreferrer">Results_metrics_paper_3.0_GMPE.csv</a>, <a href="../api/records/10640493/draft/files/Results_metrics_paper_3.0_GMPE.csv/content" target="_blank" rel="noopener noreferrer">Results_metrics_paper_5.0_GMPE.csv, </a><a href="../api/records/10640493/draft/files/Results_metrics_paper_3.0_GMPE.csv/content" target="_blank" rel="noopener noreferrer">Results_metrics_paper_10.0_GMPE.csv</a></p> <h3>Supplementary Fig 4</h3> <p><strong>Predictions for the Synthetic event of magnitude 7.45</strong></p> <p>RF_predictions_T2s_map_3.csv, ASK_14_prediction_T2s_map_3.csv , ANN_predictions_T2s_map_3.csv</p> <p>RF_predictions_T3s_map_3.csv, ASK_14_prediction_T3s_map_3.csv , ANN_predictions_T3s_map_3.csv</p> <p>RF_predictions_T5s_map_3.csv, ASK_14_prediction_T5s_map_3.csv , ANN_predictions_T5s_map_3.csv</p> <p>RF_predictions_T10s_map_3.csv, ASK_14_prediction_T10s_map_3.csv , ANN_predictions_T10s_map_3.csv</p> <h3>Supplementary Fig 5</h3> <p><strong>Predictions for the Synthetic event of magnitude 8.05</strong></p> <p>RF_predictions_T2s_map_1240.csv, ASK_14_prediction_T2s_map_1240.csv , ANN_predictions_T2s_map_1240.csv</p> <p>RF_predictions_T1240s_map_1240.csv, ASK_14_prediction_T1240s_map_1240.csv , ANN_predictions_T1240s_map_1240.csv</p> <p>RF_predictions_T5s_map_1240.csv, ASK_14_prediction_T5s_map_1240.csv , ANN_predictions_T5s_map_1240.csv</p> <p>RF_predictions_T10s_map_1240.csv, ASK_14_prediction_T10s_map_1240.csv , ANN_predictions_T10s_map_1240.csv</p> <h3>Supplementary Fig 6</h3> <p><a href="../api/records/10640493/draft/files/NN_layers9North_Palm_Springs_OUT_event_metrics-T_10.csv/content" target="_blank" rel="noopener noreferrer">NN_layers9North_Palm_Springs_OUT_event_metrics-T_10.csv</a>, <a href="../api/records/10640493/draft/files/NN_layers9North_Palm_Springs_OUT_event_metrics-T_10.csv/content" target="_blank" rel="noopener noreferrer">NN_layers9Northridge_OUT_event_metrics-T_10.csv</a>, <a href="../api/records/10640493/draft/files/NN_layers9North_Palm_Springs_OUT_event_metrics-T_10.csv/content" target="_blank" rel="noopener noreferrer">NN_layers9Landers_OUT_event_metrics-T_10.csv</a>, <a href="../api/records/10640493/draft/files/NN_layers9North_Palm_Springs_OUT_event_metrics-T_10.csv/content" target="_blank" rel="noopener noreferrer">NN_layers9Hector_Mine_OUT_event_metrics-T_10.csv</a></p> <p>NN_layers9North_Palm_Springs_OUT_event_metrics-T_5.csv, NN_layers9Northridge_OUT_event_metrics-T_5.csv, NN_layers9Landers_OUT_event_metrics-T_5.csv, NN_layers9Hector_Mine_OUT_event_metrics-T_5.csv</p> <p>NN_layers9North_Palm_Springs_OUT_event_metrics-T_3.csv, NN_layers9Northridge_OUT_event_metrics-T_3.csv, NN_layers9Landers_OUT_event_metrics-T_3.csv, NN_layers9Hector_Mine_OUT_event_metrics-T_3.csv</p> <p>NN_layers9North_Palm_Springs_OUT_event_metrics-T_2.csv, NN_layers9Northridge_OUT_event_metrics-T_2.csv, NN_layers9Landers_OUT_event_metrics-T_2.csv, NN_layers9Hector_Mine_OUT_event_metrics-T_2.csv</p> <p> </p> <h3>Supplementary Fig 7</h3> <p>ASK-14 GMPE's</p> <p>df_InputDataPred_EQreal_Whittier_plus_CS_sites_Scott_REVIEW_ASK_2014.csv</p> <p>df_InputDataPred_EQreal_Landers_plus_CS_sites_Scott_REVIEW_ASK_2014.csv</p> <p>df_InputDataPred_EQreal_Northridge_plus_CS_sites_Scott_REVIEW_ASK_2014.csv</p> <p>df_InputDataPred_EQreal_North_Palm_Springs_plus_CS_sites_Scott_REVIEW_ASK_2014.csv</p> <p>df_InputDataPred_EQreal_Hector_Mine_plus_CS_sites_Scott_REVIEW_ASK_2014.csv</p> <p> </p> <p>RF and DNN</p> <p>Prediction_NN_BS_256_9capas_Northridge_3s_log10_Review_ALL.csv</p> <p>Prediction_NN_BS_256_9capas_Landers_3s_log10_Review_ALL.csv</p> <p>Prediction_NN_BS_256_9capas_Whittier_3s_log10_Review_ALL.csv</p> <p>Prediction_NN_BS_256_9capas_North_Palm_Springs_3s_log10_Review_ALL.csv</p> <p>Prediction_NN_BS_256_9capas_Hector_Mine_3s_log10_Review_ALL.csv</p> <h3>Suplementary Fig 8</h3> <p>ASK-14 GMPE's</p> <p>df_InputDataPred_EQreal_Whittier_plus_CS_sites_Scott_REVIEW_ASK_2014.csv</p> <p>df_InputDataPred_EQreal_Landers_plus_CS_sites_Scott_REVIEW_ASK_2014.csv</p> <p>df_InputDataPred_EQreal_Northridge_plus_CS_sites_Scott_REVIEW_ASK_2014.csv</p> <p>df_InputDataPred_EQreal_North_Palm_Springs_plus_CS_sites_Scott_REVIEW_ASK_2014.csv</p> <p>df_InputDataPred_EQreal_Hector_Mine_plus_CS_sites_Scott_REVIEW_ASK_2014.csv</p> <p> </p> <p>RF and DNN</p> <p>Prediction_NN_BS_256_9capas_Northridge_5s_log10_Review_ALL.csv</p> <p>Prediction_NN_BS_256_9capas_Landers_5s_log10_Review_ALL.csv</p> <p>Prediction_NN_BS_256_9capas_Whittier_5s_log10_Review_ALL.csv</p> <p>Prediction_NN_BS_256_9capas_North_Palm_Springs_5s_log10_Review_ALL.csv</p> <p>Prediction_NN_BS_256_9capas_Hector_Mine_5s_log10_Review_ALL.csv</p> <p> </p> <h3>Suplementary Fig 9</h3> <p>ASK-14 GMPE's</p> <p>df_InputDataPred_EQreal_Whittier_plus_CS_sites_Scott_REVIEW_ASK_2014.csv</p> <p>df_InputDataPred_EQreal_Landers_plus_CS_sites_Scott_REVIEW_ASK_2014.csv</p> <p>df_InputDataPred_EQreal_Northridge_plus_CS_sites_Scott_REVIEW_ASK_2014.csv</p> <p>df_InputDataPred_EQreal_North_Palm_Springs_plus_CS_sites_Scott_REVIEW_ASK_2014.csv</p> <p>df_InputDataPred_EQreal_Hector_Mine_plus_CS_sites_Scott_REVIEW_ASK_2014.csv</p> <p> </p> <p>RF and DNN</p> <p>Prediction_NN_BS_256_9capas_Northridge_10s_log10_Review_ALL.csv</p> <p>Prediction_NN_BS_256_9capas_Landers_10s_log10_Review_ALL.csv</p> <p>Prediction_NN_BS_256_9capas_Whittier_10s_log10_Review_ALL.csv</p> <p>Prediction_NN_BS_256_9capas_North_Palm_Springs_10s_log10_Review_ALL.csv</p> <p>Prediction_NN_BS_256_9capas_Hector_Mine_10s_log10_Review_ALL.csv</p> <p> </p> <h3>Suplementary Fig 10</h3> <p><a href="../api/records/10640493/draft/files/HyperParameters_T2s_log10.csv/content" target="_blank" rel="noopener noreferrer">HyperParameters_T2s_log10.csv</a></p>
Quantum mechanical electronic and geometric parameters for DNA k-mers as features for machine learning
<p>With the development of advanced predictive modelling techniques, we are witnessing a steep increase in model development initiatives in genomics that employ high-end machine learning methodologies. Of particular interest are models that predict certain genomic or biological characteristics based solely on DNA sequence information. These models, however, treat the DNA sequence as a mere collection of four, A, T, G and C, letters, thus dismissing the past physico-chemical advancements in science that can enable the use of more intricate information about nucleic acid sequences. Here, we provide a comprehensive database of quantum mechanical and geometric features for all the permutations of 7-meric DNA in their representative B, A and Z conformations. The database is generated by employing the applicable high-cost and time-consuming quantum mechanical methodologies. This can thus make it seamless to associate a wealth of novel molecular features to any DNA sequence, by scanning it with a matching k-meric window and pulling the pre-computed values from our database for further use in modelling. We demonstrate the usefulness of our deposited features through their exclusive use in developing a model for A to C mutation rate constants.</p> <p>The DNA k-mer quantum mechanical parameters can also be found <a href="https://github.com/SahakyanLab/DNAkmerQM" target="_blank" rel="noopener">https://github.com/SahakyanLab/DNAkmerQM</a>, the corresponding research and development code from <a href="https://github.com/SahakyanLab/NucleicAcidsQM" target="_blank" rel="noopener">https://github.com/SahakyanLab/NucleicAcidsQM</a>, and the associated pre-print from <a href="https://doi.org/10.1101/2023.01.25.525597" target="_blank" rel="noopener">https://doi.org/10.1101/2023.01.25.525597</a>.</p>
Machine Learning applied to the Crime scenario in the city of Chicago
<ul> <li> <pre><span>This set of databases is acquired through public data from the city of Chicago, <br>and with this, several pre-processing processes were developed to result in an <br>analysis to study security patterns and social behavior in the city.</span></pre> </li> <li> <p><code>CPD_Parks.csv</code>:Contains detailed information about Chicago Park District parks, including geographic location, dimensions, and types of facilities available.</p> </li> <li> <p><code>Crimes_-_2001_to_Present.csv</code>:<span>Record of crimes reported in the city of Chicago from 2001 to the present, including data on the nature of the crime, place and time of occurrence, and other information.</span></p> </li> <li> <p><code>Sex_Offenders.csv</code>: <span>Contains data relating to registered sex offenders, with information about the individuals and their locations.</span></p> </li> <li> <p><code>alterado.csv</code>: It represents a set of data derived from previous ones, which has undergone a transformation and cleaning process to adapt it to specific analyses.</p> </li> <li><code>ParaClasificacao.csv</code>: <span>A database prepared for classification, containing selected and processed variables ready for clustering</span></li> <li> </li> </ul>
Data and R code for machine learning modelling of favourite places and routes of outdoor recreation
<p>This is a script showing the analysis used in a paper submitted for review in Landscape and Urban Planning, titled "Seeing through their eyes: Revealing recreationists’ landscape preferences through viewshed analysis and machine learning", by Carl Lehto, Marcus Hedblom, Anna Filyushkina and Thomas Ranius. </p> <p>The zip file contains an R script, data saved in .rds format and a R workspace. </p>
Machine-learning Generated Catalog of Long Period Variables from Palomar Gattini-Infrared Lightcurves
<pre>A catalog of LPVs obtained from a decision tree classifier trained on features extracted from Palomar Gattini-IR J band <br>lightcurves as described in Suresh et. al. 2024 (https://arxiv.org/abs/2402.08000).<br><br>Description of columns<br><br>1. 'Name' - Unique identifier for each LPV; internal designation of the object<br>2. 'RA' - Right ascension<br>3. 'Dec' - Declination<br>4. 'num_detections' - number of detections<br><br>Calculated features:<br>5. 'von_neumann_score' - von-Neumann score <br>6. 'gp_score' - Gaussian process regression fit score<br>7. 'slope_min' - minimum slope of the lightcurve<br>8. 'slope_max' - maximum slope of the lightcurve<br>9. 'ptp' - peak-to-peak amplitude <br>10. 'nflips' - number of flips<br>11. 'max_rate' - maximum point-wise slope <br>12. 'min_rate' - minimum point-wise slope 13. 'lcdur' - observation baseline<br>14. 'per_diff_90_50' - difference between 90th and 50th percentiles of J band magnitude<br>15. 'per_diff_95_50' - difference between 95th and 50th percentiles of J band magnitude <br>16. 'J' - Stetson J index<br>17. 'K_s' - Stetson K index, calculated as single band data<br>18. 'K_m' - Stetson K index, calculated as multi-band data <br>19. 'L_s' - Stetson L index, calculated as single band data 20. 'L_m' - Stetson L index, calculated as multi-band data<br>21. 'phase_chisq' - chi sq of sinusiod fit to phase folded lightcurve<br>22. 'phase_redchi' - reduced chi sq of sinusiod fit to phase folded lightcurve <br>23. 'phase_aic' - akaike information criterion of sinusiod fit to phase folded lightcurve <br>24. 'phase_bic' - bayesian information criterion of sinusiod fit to phase folded lightcurve 25. 'bestperiod' - best fit Lomb-Scargle period <br>26. 'bestperiod_1' - second most likely Lomb-Scargle period<br>27. 'bestperiod_2' - third most likely Lomb-Scargle period<br>28. 'LSscore' - Lomb-Scargle score of best period <br>29. 'LSscore_2' - Lomb-Scargle score corresponding to second best period 30. 'LSscore_3' - Lomb-Scargle score corresponding to third best period <br>31. 'amplitude' - J band amplitude <br>32. 'meanF' - mean predicted value from Lomb-Scargle fit <br>33. 'chi2' - chi sq of sinusoidal fit to lightcurve<br>34. 'redchi2' - reduced chi square of sinusoidal fit to lightcurve<br>35. 'rednullchi2' - reduced chi square of linear fit to lightcurve 36. 'nullchi2' - chi square of linear fit to lightcurve<br>37. 'maxperiod' - maximum period from Lomb-Scargle fit <br>38. 'linear_slope' - slope of linear fit to lightcurve<br>39. 'linear_intercept' - y-intercept of linear fit to lightcurve<br>40. 'J_mag' - mean J band magnitude<br>41. 'LSratio' - ratio of Lomb-Scargle score of two most promiment peaks in <br> Lomb-Scargle periodogram<br>42. 'chi2ratio' - ratio of reduced chi square of sinusoidal fit and reduced <br> chi square of linear fit to lightcurve <br>43. 'period_ratio' - ratio of best fit Lomb-Scargle period and <br> maximum Lomb-Scargle period<br>44. 'prob_lpv_sum' - machine-learning classifier LPV score (obtained by summing probability of LPV and type II LPV)<br><br>Color information: 45. 'w1mpro' - WISE W1 mag<br>46. 'w1sigmpro' - WISE W1 error <br>47. 'w2mpro' - WISE W2 mag<br>48. 'w2sigmpro' - WISE W2 error <br>49. 'w3mpro' - WISE W3 mag<br>50. 'w3sigmpro' - WISE W3 error 51. 'w4mpro' - WISE W4 mag<br>52. 'w4sigmpro' - WISE W4 error<br>53. 'j_m' - 2MASS J mag <br>54. 'j_msigcom' - 2MASS J error<br>55. 'h_m' - 2MASS H mag <br>56. 'h_msigcom' - 2MASS H error<br>57. 'k_m' - 2MASS K mag 58. 'k_msigcom' - 2MASS K error<br>59. 'J-H' - 2MASS J-H<br>60. 'J-K' - 2MASS J-K 61. 'W1-W2' - WISE W1-W2 <br>62. 'W3-W4' - WISE W3-W4 <br>63. 'W1-W4' - WISE W1-W4</pre>
An Exploratory Evaluation of Continuous Feedback to Enhance Machine Learning Code Smell Detection
<p><em>Context</em>: Code smells are symptoms of bad design choices implemented on the source code. To manage and enhance software quality, it is important to be aware of code smells and refactor them whenever possible. As a result, several code smell detection tools and techniques have been proposed over the years. These tools and techniques present different strategies to detect code smells. More recently, machine learning algorithms have also been proposed to support code smell detection. However, we lack empirical evidence on how expert feedback could improve detection of these machine learning based techniques. <em>Objective:</em> This paper aims to propose and evaluate a machine-learning based strategy to improve detection of code smells by means of continuous feedback provided by the system expert.<em> Method: </em>To evaluate the strategy, we follow an experimental design to compare results of the detection before and after the feedback, both when feedback is provided at once and continuously. We focus on four code smells - God Class, Long Method, Feature Envy, and Refused Bequest - detected in twenty Java systems by using five code smell detection tools. We also extracted class- and method-level metrics from the systems for training the machine learning algorithms. <em>Results:</em> We observed that continuous feedback improves the performance of code smell detection. For the detection of God Class, a code smell with a detection performance initially good, we achieved an average improvement of 0.13 in terms of F1. For Refused Bequest, another class-level code smell, we achieved an average improvement of 0.58 in terms of F1 after all interactions of the strategy. For the method-level code smells, Long Method and Feature Envy, we achieved an average improvement of 0.66 and 0.72 in terms of F1, respectively.<em> Conclusions: </em>Our promising results are a stepping stone towards the development of tools relying on continuous feedback for machine learning detection of code smells.</p>
Machine learning-guided high throughput nanoparticle design
<p>Widefield microscopy high content images used for this study. Contains all the intermediate reports in excel result from image analysis and processing:</p> <ul> <li>00_Initial Dataset (DoE): contains all image data used to determine the labels for the first active learning cycle. Nano particle formulations were suggested using deisgn of experiments.</li> <li>01_ML_Iteration01 (Exploration): contains all image data used to determine the labels for the formulations suggested by the first active learning cycle</li> <li>02_ML_Iteration02 (Exploitation): contains all image data used to determine the labels for the formulations suggested by the second active learning cycle</li> <li>03_ML_Iteration03 (Exploration): contains all image data used to determine the labels for last (model validation) experiment. Includes the subsets of particles predicted with low and high uptake.</li> </ul>
Data for Sampling Real‐Time Atomic Dynamics in Metal Nanoparticles by Combining Experiments, Simulations, and Machine Learning
<div> <p>Even at low temperatures, metal nanoparticles (NPs) possess atomic dynamics that are key for their properties but challenging to elucidate. Recent experimental advances allow obtaining atomic‐resolution snapshots of the NPs in realistic regimes, but data acquisition limitations hinder the experimental reconstruction of the atomic dynamics present within them. Molecular simulations have the advantage that these allow directly tracking the motion of atoms over time. However, these typically start from ideal/perfect NP structures and, suffering from sampling limits, provide results that are often dependent on the initial/putative structure and remain purely indicative. Here, by combining state‐of‐the‐art experimental and computational approaches, how it is possible to tackle the limitations of both approaches and resolve the atomistic dynamics present in metal NPs in realistic conditions is demonstrated. Annular dark‐field scanning transmission electron microscopy enables the acquisition of ten high‐resolution images of an Au NP at intervals of 0.6 s. These are used to reconstruct atomistic 3D models of the real NP used to run ten independent molecular dynamics simulations. Machine learning analyses of the simulation trajectories allows resolving the real‐time atomic dynamics present within the NP. This provides a robust combined experimental/computational approach to characterize the structural dynamics of metal NPs in realistic conditions.</p> </div> <div></div>
Can Machine Learning Replace a Reviewer in the Selection of Studies for Systematic Literature Review Updates?
<p>Appendix of the M.Sc. dissertation "Can Machine Learning Replace a Reviewer in the Selection of Studies for Systematic Literature Review Updates".</p> <p>This appendix contains the files with the results obtained by the evaluation performed in our study. </p> <p>File used to answer RQ1:</p> <ul> <li><a href="../api/records/11019279/draft/files/RQ1-RF-predictions.csv/content" target="_blank" rel="noopener noreferrer">RQ1-RF-predictions.csv</a></li> <li><a href="../api/records/11021614/draft/files/RQ1-RQ3-best-configuration-RF.csv/content" target="_blank" rel="noopener noreferrer">RQ1-RQ3-best-configuration-RF.csv</a></li> </ul> <p>File used to answer RQ2:</p> <ul> <li><a href="../api/records/11019279/draft/files/RQ2-SVM-predictions.csv/content" target="_blank" rel="noopener noreferrer">RQ2-SVM-predictions.csv</a></li> <li><a href="../api/records/11021614/draft/files/RQ2-best-configuration-SVM.csv/content">RQ2-best-configuration-SVM.csv</a></li> </ul> <p>File used to answer RQ3:</p> <ul> <li><a href="../api/records/11019279/draft/files/RQ3-RF-normalized-predictions.csv/content" target="_blank" rel="noopener noreferrer">RQ3-RF-normalized-predictions.csv</a></li> <li><a href="../api/records/11021614/draft/files/RQ1-RQ3-best-configuration-RF.csv/content" target="_blank" rel="noopener noreferrer">RQ1-RQ3-best-configuration-RF.csv</a></li> </ul>
ScienceDex guides
Understand access before you commit
These curated guides explain access requirements, typical timelines, costs, and reuse considerations for widely used research 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.
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.
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.
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.
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.