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44 results for “machine computation”

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zenodo36/100

2DeteCT - A large 2D expandable, trainable, experimental Computed Tomography dataset for machine learning: Slices 2,001-3,000 (reference reconstructions and segmentations)

<p>This upload contains the reference reconstructions and segmentation of slices 2,001 &ndash; 3,000 from the data collection described in</p> <p>Maximilian B. Kiss, Sophia B. Coban, K. Joost Batenburg, Tristan van Leeuwen, and Felix Lucka &ldquo;&quot;2DeteCT - A large 2D expandable, trainable, experimental Computed Tomography dataset for machine learning&quot;, <a href="https://doi.org/10.1038/s41597-023-02484-6"><em>Sci Data</em> <strong>10</strong>, 576 (2023)</a> or&nbsp; <a href="https://arxiv.org/abs/2306.05907">arXiv:2306.05907 (2023)</a></p> <p>Abstract:<br> &quot;Recent research in computational imaging largely focuses on developing machine learning (ML) techniques for image reconstruction, which requires large-scale training datasets consisting of measurement data and ground-truth images. However, suitable experimental datasets for X-ray Computed Tomography (CT) are scarce, and methods are often developed and evaluated only on simulated data. We fill this gap by providing the community with a versatile, open 2D fan-beam CT dataset suitable for developing ML techniques for a range of image reconstruction tasks. To acquire it, we designed a sophisticated, semi-automatic scan procedure that utilizes a highly-flexible laboratory X-ray CT setup. A diverse mix of samples with high natural variability in shape and density was scanned slice-by-slice (5000 slices in total) with high angular and spatial resolution and three different beam characteristics: A high-fidelity, a low-dose and a beam-hardening-inflicted mode. In addition, 750 out-of-distribution slices were scanned with sample and beam variations to accommodate robustness and segmentation tasks. We provide raw projection data, reference reconstructions and segmentations based on an open-source data processing pipeline.&quot;</p> <p>The data collection has been acquired using a highly flexible, programmable and custom-built X-ray CT scanner, the FleX-ray scanner, developed by <a href="https://info.tescan.com/micro-ct">TESCAN-XRE NV,</a> located in the FleX-ray Lab at the <a href="https://www.cwi.nl/en/">Centrum Wiskunde &amp; Informatica (CWI)</a> in Amsterdam, Netherlands. It consists of a cone-beam microfocus X-ray point source (limited to 90 kV and 90 W) that projects polychromatic X-rays onto a 14-bit CMOS (complementary metal-oxide semiconductor) flat panel detector with CsI(Tl) scintillator (Dexella 1512NDT) and 1536-by-1944 pixels,&nbsp; <span class="math-tex">\(74.8\mu m^2\)</span> each. To create a 2D dataset, a fan-beam geometry was mimicked by only reading out the central row of the detector. Between source and detector there is a rotation stage, upon which samples can be mounted. The machine components (i.e., the source, the detector panel, and the rotation stage) are mounted on translation belts that allow the moving of the components independently from one another.</p> <p>Please refer to the paper for all further technical details.</p> <p>The complete dataset&nbsp;can be found via the following links: <a href="https://doi.org/10.5281/zenodo.8014758">1-1000</a>, <a href="https://doi.org/10.5281/zenodo.8014766">1001-2000</a>, <a href="https://doi.org/10.5281/zenodo.8014787">2001-3000</a>, <a href="https://doi.org/10.5281/zenodo.8014829">3001-4000</a>, <a href="https://doi.org/10.5281/zenodo.8014874">4001-5000</a>, <a href="https://doi.org/10.5281/zenodo.8014907">OOD</a>.<br> The reference reconstructions and segmentations can be found via the following links: <a href="https://doi.org/10.5281/zenodo.8017583">1-1000</a>, <a href="https://doi.org/10.5281/zenodo.8017604">1001-2000</a>, <a href="https://doi.org/10.5281/zenodo.8017612">2001-3000</a>, <a href="https://doi.org/10.5281/zenodo.8017618">3001-4000</a>, <a href="https://doi.org/10.5281/zenodo.8017624">4001-5000</a>, <a href="https://doi.org/10.5281/zenodo.8017653">OOD</a>.</p> <p>The corresponding Python scripts for loading, pre-processing, reconstructing and segmenting the projection data in the way described in the paper can be found on <a href="https://github.com/mbkiss/2DeteCTcodes">github</a>. A machine-readable file with the used scanning parameters and instrument data for each acquisition mode as well as a script loading it can be found on the GitHub repository as well.</p> <p>Note: It is advisable to use the graphical user interface when decompressing the .zip archives. If you experience a zipbomb error when unzipping the file on a Linux system rerun the command with the UNZIP_DISABLE_ZIPBOMB_DETECTION=TRUE environment variable by setting in your .bashrc &ldquo;export UNZIP_DISABLE_ZIPBOMB_DETECTION=TRUE&rdquo;.</p> <p>For more information or guidance in using the data collection, please get in touch with</p> <p>&nbsp;&nbsp; &nbsp;Maximilian.Kiss [at] cwi.nl</p> <p>&nbsp;&nbsp; &nbsp;Felix.Lucka [at] cwi.nl</p>

opencc-by-4.0Jun 2023View details →
zenodo36/100

2DeteCT - A large 2D expandable, trainable, experimental Computed Tomography dataset for machine learning: Slices 2,001-3,000

<p>This upload contains slices 2,001 &ndash; 3,000 from the data collection described in</p> <p>Maximilian B. Kiss, Sophia B. Coban, K. Joost Batenburg, Tristan van Leeuwen, and Felix Lucka &ldquo;&quot;2DeteCT - A large 2D expandable, trainable, experimental Computed Tomography dataset for machine learning&quot;, <a href="https://doi.org/10.1038/s41597-023-02484-6"><em>Sci Data</em> <strong>10</strong>, 576 (2023)</a> or&nbsp; <a href="https://arxiv.org/abs/2306.05907">arXiv:2306.05907 (2023)</a></p> <p>Abstract:<br> &quot;Recent research in computational imaging largely focuses on developing machine learning (ML) techniques for image reconstruction, which requires large-scale training datasets consisting of measurement data and ground-truth images. However, suitable experimental datasets for X-ray Computed Tomography (CT) are scarce, and methods are often developed and evaluated only on simulated data. We fill this gap by providing the community with a versatile, open 2D fan-beam CT dataset suitable for developing ML techniques for a range of image reconstruction tasks. To acquire it, we designed a sophisticated, semi-automatic scan procedure that utilizes a highly-flexible laboratory X-ray CT setup. A diverse mix of samples with high natural variability in shape and density was scanned slice-by-slice (5000 slices in total) with high angular and spatial resolution and three different beam characteristics: A high-fidelity, a low-dose and a beam-hardening-inflicted mode. In addition, 750 out-of-distribution slices were scanned with sample and beam variations to accommodate robustness and segmentation tasks. We provide raw projection data, reference reconstructions and segmentations based on an open-source data processing pipeline.&quot;</p> <p>The data collection has been acquired using a highly flexible, programmable and custom-built X-ray CT scanner, the FleX-ray scanner, developed by <a href="https://info.tescan.com/micro-ct">TESCAN-XRE NV,</a> located in the FleX-ray Lab at the <a href="https://www.cwi.nl/en/">Centrum Wiskunde &amp; Informatica (CWI)</a> in Amsterdam, Netherlands. It consists of a cone-beam microfocus X-ray point source (limited to 90 kV and 90 W) that projects polychromatic X-rays onto a 14-bit CMOS (complementary metal-oxide semiconductor) flat panel detector with CsI(Tl) scintillator (Dexella 1512NDT) and 1536-by-1944 pixels,&nbsp; <span class="math-tex">\(74.8\mu m^2\)</span> each. To create a 2D dataset, a fan-beam geometry was mimicked by only reading out the central row of the detector. Between source and detector there is a rotation stage, upon which samples can be mounted. The machine components (i.e., the source, the detector panel, and the rotation stage) are mounted on translation belts that allow the moving of the components independently from one another.</p> <p>Please refer to the paper for all further technical details.</p> <p>The complete dataset&nbsp;can be found via the following links: <a href="https://doi.org/10.5281/zenodo.8014758">1-1000</a>, <a href="https://doi.org/10.5281/zenodo.8014766">1001-2000</a>, <a href="https://doi.org/10.5281/zenodo.8014787">2001-3000</a>, <a href="https://doi.org/10.5281/zenodo.8014829">3001-4000</a>, <a href="https://doi.org/10.5281/zenodo.8014874">4001-5000</a>, <a href="https://doi.org/10.5281/zenodo.8014907">OOD</a>.<br> The reference reconstructions and segmentations can be found via the following links: <a href="https://doi.org/10.5281/zenodo.8017583">1-1000</a>, <a href="https://doi.org/10.5281/zenodo.8017604">1001-2000</a>, <a href="https://doi.org/10.5281/zenodo.8017612">2001-3000</a>, <a href="https://doi.org/10.5281/zenodo.8017618">3001-4000</a>, <a href="https://doi.org/10.5281/zenodo.8017624">4001-5000</a>, <a href="https://doi.org/10.5281/zenodo.8017653">OOD</a>.</p> <p>The corresponding Python scripts for loading, pre-processing, reconstructing and segmenting the projection data in the way described in the paper can be found on <a href="https://github.com/mbkiss/2DeteCTcodes">github</a>. A machine-readable file with the used scanning parameters and instrument data for each acquisition mode as well as a script loading it can be found on the GitHub repository as well.</p> <p>Note: It is advisable to use the graphical user interface when decompressing the .zip archives. If you experience a zipbomb error when unzipping the file on a Linux system rerun the command with the UNZIP_DISABLE_ZIPBOMB_DETECTION=TRUE environment variable by setting in your .bashrc &ldquo;export UNZIP_DISABLE_ZIPBOMB_DETECTION=TRUE&rdquo;.</p> <p>For more information or guidance in using the data collection, please get in touch with</p> <p>&nbsp;&nbsp; &nbsp;Maximilian.Kiss [at] cwi.nl</p> <p>&nbsp;&nbsp; &nbsp;Felix.Lucka [at] cwi.nl</p>

opencc-by-4.0Jun 2023View details →
zenodo36/100

2DeteCT - A large 2D expandable, trainable, experimental Computed Tomography dataset for machine learning: Slices 1,001-2,000

<p>This upload contains slices 1,001 &ndash; 2,000 from the data collection described in</p> <p>Maximilian B. Kiss, Sophia B. Coban, K. Joost Batenburg, Tristan van Leeuwen, and Felix Lucka &ldquo;&quot;2DeteCT - A large 2D expandable, trainable, experimental Computed Tomography dataset for machine learning&quot;, <a href="https://doi.org/10.1038/s41597-023-02484-6"><em>Sci Data</em> <strong>10</strong>, 576 (2023)</a> or&nbsp; <a href="https://arxiv.org/abs/2306.05907">arXiv:2306.05907 (2023)</a></p> <p>Abstract:<br> &quot;Recent research in computational imaging largely focuses on developing machine learning (ML) techniques for image reconstruction, which requires large-scale training datasets consisting of measurement data and ground-truth images. However, suitable experimental datasets for X-ray Computed Tomography (CT) are scarce, and methods are often developed and evaluated only on simulated data. We fill this gap by providing the community with a versatile, open 2D fan-beam CT dataset suitable for developing ML techniques for a range of image reconstruction tasks. To acquire it, we designed a sophisticated, semi-automatic scan procedure that utilizes a highly-flexible laboratory X-ray CT setup. A diverse mix of samples with high natural variability in shape and density was scanned slice-by-slice (5000 slices in total) with high angular and spatial resolution and three different beam characteristics: A high-fidelity, a low-dose and a beam-hardening-inflicted mode. In addition, 750 out-of-distribution slices were scanned with sample and beam variations to accommodate robustness and segmentation tasks. We provide raw projection data, reference reconstructions and segmentations based on an open-source data processing pipeline.&quot;</p> <p>The data collection has been acquired using a highly flexible, programmable and custom-built X-ray CT scanner, the FleX-ray scanner, developed by <a href="https://info.tescan.com/micro-ct">TESCAN-XRE NV,</a> located in the FleX-ray Lab at the <a href="https://www.cwi.nl/en/">Centrum Wiskunde &amp; Informatica (CWI)</a> in Amsterdam, Netherlands. It consists of a cone-beam microfocus X-ray point source (limited to 90 kV and 90 W) that projects polychromatic X-rays onto a 14-bit CMOS (complementary metal-oxide semiconductor) flat panel detector with CsI(Tl) scintillator (Dexella 1512NDT) and 1536-by-1944 pixels,&nbsp; <span class="math-tex">\(74.8\mu m^2\)</span> each. To create a 2D dataset, a fan-beam geometry was mimicked by only reading out the central row of the detector. Between source and detector there is a rotation stage, upon which samples can be mounted. The machine components (i.e., the source, the detector panel, and the rotation stage) are mounted on translation belts that allow the moving of the components independently from one another.</p> <p>Please refer to the paper for all further technical details.</p> <p>The complete dataset&nbsp;can be found via the following links: <a href="https://doi.org/10.5281/zenodo.8014758">1-1000</a>, <a href="https://doi.org/10.5281/zenodo.8014766">1001-2000</a>, <a href="https://doi.org/10.5281/zenodo.8014787">2001-3000</a>, <a href="https://doi.org/10.5281/zenodo.8014829">3001-4000</a>, <a href="https://doi.org/10.5281/zenodo.8014874">4001-5000</a>, <a href="https://doi.org/10.5281/zenodo.8014907">OOD</a>.<br> The reference reconstructions and segmentations can be found via the following links: <a href="https://doi.org/10.5281/zenodo.8017583">1-1000</a>, <a href="https://doi.org/10.5281/zenodo.8017604">1001-2000</a>, <a href="https://doi.org/10.5281/zenodo.8017612">2001-3000</a>, <a href="https://doi.org/10.5281/zenodo.8017618">3001-4000</a>, <a href="https://doi.org/10.5281/zenodo.8017624">4001-5000</a>, <a href="https://doi.org/10.5281/zenodo.8017653">OOD</a>.</p> <p>The corresponding Python scripts for loading, pre-processing, reconstructing and segmenting the projection data in the way described in the paper can be found on <a href="https://github.com/mbkiss/2DeteCTcodes">github</a>. A machine-readable file with the used scanning parameters and instrument data for each acquisition mode as well as a script loading it can be found on the GitHub repository as well.</p> <p>Note: It is advisable to use the graphical user interface when decompressing the .zip archives. If you experience a zipbomb error when unzipping the file on a Linux system rerun the command with the UNZIP_DISABLE_ZIPBOMB_DETECTION=TRUE environment variable by setting in your .bashrc &ldquo;export UNZIP_DISABLE_ZIPBOMB_DETECTION=TRUE&rdquo;.</p> <p>For more information or guidance in using the data collection, please get in touch with</p> <p>&nbsp;&nbsp; &nbsp;Maximilian.Kiss [at] cwi.nl</p> <p>&nbsp;&nbsp; &nbsp;Felix.Lucka [at] cwi.nl</p>

opencc-by-4.0Jun 2023View details →
zenodo36/100

2DeteCT - A large 2D expandable, trainable, experimental Computed Tomography dataset for machine learning: Slices 4,001-5,000 (reference reconstructions and segmentations)

<p>This upload contains the reference reconstructions and segmentation of slices 4,001 &ndash; 5,000 from the data collection described in</p> <p>Maximilian B. Kiss, Sophia B. Coban, K. Joost Batenburg, Tristan van Leeuwen, and Felix Lucka &ldquo;&quot;2DeteCT - A large 2D expandable, trainable, experimental Computed Tomography dataset for machine learning&quot;, <a href="https://doi.org/10.1038/s41597-023-02484-6"><em>Sci Data</em> <strong>10</strong>, 576 (2023)</a> or&nbsp; <a href="https://arxiv.org/abs/2306.05907">arXiv:2306.05907 (2023)</a></p> <p>Abstract:<br> &quot;Recent research in computational imaging largely focuses on developing machine learning (ML) techniques for image reconstruction, which requires large-scale training datasets consisting of measurement data and ground-truth images. However, suitable experimental datasets for X-ray Computed Tomography (CT) are scarce, and methods are often developed and evaluated only on simulated data. We fill this gap by providing the community with a versatile, open 2D fan-beam CT dataset suitable for developing ML techniques for a range of image reconstruction tasks. To acquire it, we designed a sophisticated, semi-automatic scan procedure that utilizes a highly-flexible laboratory X-ray CT setup. A diverse mix of samples with high natural variability in shape and density was scanned slice-by-slice (5000 slices in total) with high angular and spatial resolution and three different beam characteristics: A high-fidelity, a low-dose and a beam-hardening-inflicted mode. In addition, 750 out-of-distribution slices were scanned with sample and beam variations to accommodate robustness and segmentation tasks. We provide raw projection data, reference reconstructions and segmentations based on an open-source data processing pipeline.&quot;</p> <p>The data collection has been acquired using a highly flexible, programmable and custom-built X-ray CT scanner, the FleX-ray scanner, developed by <a href="https://info.tescan.com/micro-ct">TESCAN-XRE NV,</a> located in the FleX-ray Lab at the <a href="https://www.cwi.nl/en/">Centrum Wiskunde &amp; Informatica (CWI)</a> in Amsterdam, Netherlands. It consists of a cone-beam microfocus X-ray point source (limited to 90 kV and 90 W) that projects polychromatic X-rays onto a 14-bit CMOS (complementary metal-oxide semiconductor) flat panel detector with CsI(Tl) scintillator (Dexella 1512NDT) and 1536-by-1944 pixels,&nbsp; <span class="math-tex">\(74.8\mu m^2\)</span> each. To create a 2D dataset, a fan-beam geometry was mimicked by only reading out the central row of the detector. Between source and detector there is a rotation stage, upon which samples can be mounted. The machine components (i.e., the source, the detector panel, and the rotation stage) are mounted on translation belts that allow the moving of the components independently from one another.</p> <p>Please refer to the paper for all further technical details.</p> <p>The complete dataset&nbsp;can be found via the following links: <a href="https://doi.org/10.5281/zenodo.8014758">1-1000</a>, <a href="https://doi.org/10.5281/zenodo.8014766">1001-2000</a>, <a href="https://doi.org/10.5281/zenodo.8014787">2001-3000</a>, <a href="https://doi.org/10.5281/zenodo.8014829">3001-4000</a>, <a href="https://doi.org/10.5281/zenodo.8014874">4001-5000</a>, <a href="https://doi.org/10.5281/zenodo.8014907">OOD</a>.<br> The reference reconstructions and segmentations can be found via the following links: <a href="https://doi.org/10.5281/zenodo.8017583">1-1000</a>, <a href="https://doi.org/10.5281/zenodo.8017604">1001-2000</a>, <a href="https://doi.org/10.5281/zenodo.8017612">2001-3000</a>, <a href="https://doi.org/10.5281/zenodo.8017618">3001-4000</a>, <a href="https://doi.org/10.5281/zenodo.8017624">4001-5000</a>, <a href="https://doi.org/10.5281/zenodo.8017653">OOD</a>.</p> <p>The corresponding Python scripts for loading, pre-processing, reconstructing and segmenting the projection data in the way described in the paper can be found on <a href="https://github.com/mbkiss/2DeteCTcodes">github</a>. A machine-readable file with the used scanning parameters and instrument data for each acquisition mode as well as a script loading it can be found on the GitHub repository as well.</p> <p>Note: It is advisable to use the graphical user interface when decompressing the .zip archives. If you experience a zipbomb error when unzipping the file on a Linux system rerun the command with the UNZIP_DISABLE_ZIPBOMB_DETECTION=TRUE environment variable by setting in your .bashrc &ldquo;export UNZIP_DISABLE_ZIPBOMB_DETECTION=TRUE&rdquo;.</p> <p>For more information or guidance in using the data collection, please get in touch with</p> <p>&nbsp;&nbsp; &nbsp;Maximilian.Kiss [at] cwi.nl</p> <p>&nbsp;&nbsp; &nbsp;Felix.Lucka [at] cwi.nl</p>

opencc-by-4.0Jun 2023View details →
dryad36/100

Merging computational fluid dynamics and machine learning to reveal animal migration strategies

Open the record for dataset details and reuse information.

publicApr 2021View details →
zenodo32/100

Demonstration of Portable Performance of Scientific Machine Learning on High Performance Computing Systems

<p>With the largest datasets to date and a diverse set of discoveries to be made, the current generation of scientific analyses are well poised to utilize artificial intelligence (AI) and machine learning (ML) on high performance computing (HPC) resources. Like never before, these workflows can be written in one portable language, python, which thanks to highly-optimized ML libraries achieves excellent cross-platform performance with little to no intervention by the user. In this demonstration, we explore the performance of several scientific AI/ML applications across leading HPC resources and highlight best practices for portable performance.</p>

opencc-by-4.0Nov 2023View details →
zenodo32/100

Machine Learning and Radiomics analysis by Computed Tomography in colorectal liver metastases patients for RAS mutational status prediction

<p>We uploaded the Radiomics features raw data of the manuscript "<span>Machine Learning and Radiomics analysis by Computed Tomography in colorectal liver metastases patients for RAS mutational status prediction</span>"</p>

opencc-by-4.0Mar 2024View details →
zenodo32/100

Machine learning models predict calculation outcomes with the transferability necessary for computational catalysis

<p>data files, including ML models of dynamic classifiers, trajectories of electronic structure and geometric features, optimized geometries, and final csv files.</p>

opencc-by-4.0Feb 2022View details →
zenodo32/100

Experimental and Computational Study Towards Identifying Active Sites of Supported SnOx Nanoparticles for Electrochemical CO2 Reduction Using Machine-Learned Interatomic Potentials

<p>SnOx has received great attention as an electrocatalyst for CO2 reduction reaction (CO2RR), however, it still suffers from low activity. Moreover, the atomic-level SnOx structure and the nature of the active sites are still ambiguous due to the dynamism of surface structure and difficulty in structure characterization under electrochemical conditions. Herein, we first enhance its CO2RR performance by supporting SnO2 nanoparticles on two common supports, Vulcan Carbon and TiO2 . Then, electrolysis of CO2 at various temperatures in a neutral electrolyte reveals that the application window for this catalyst is between 12 and 30 &deg;C.<br>Furthermore, our study introduces a machine learning interatomic potential method for the atomistic simulation to investigate SnO 2 reduction and establish a correlation between SnO x structures and their CO 2 RR performance. In addition, selectivity is analyzed computationally with density functional theory simulations to identify the key differences between the binding energies of *H and *CO2&minus;, where both are correlated with the presence of oxygen on the nanoparticle surface. This study offers in-depth insights into the rational design and application of SnOx -based electrocatalysts for CO2RR.</p>

opencc-by-4.0May 2024View details →
zenodo32/100

Multi-Scale Computational Design of Metal-Organic Frameworks for Carbon Capture Using Machine Learning and Multi-Objective Optimization

<p>This repository contains CIF files for metal-organic frameworks and Grand canonical Monte Carlo (GCMC) simulation results for the article <em>Multi-Scale Computational Design of Metal-Organic Frameworks for Carbon Capture Using Machine Learning and Multi-Objective Optimization</em>&nbsp;by Zijun Deng and Lev Sarkisov.</p>

opencc-by-4.0Jul 2024View details →
ClinicalTrials.gov32/100

A Non-interventional Study to Observe the Computed Tomographic Angiography Image Quality With Different Contrast Media Injection Protocols Under Different Computed Tomography Machines Parameters Setti

ClinicalTrials.gov study NCT02840903. IPD Sharing: Not stated. Countries: 1. Publications: 1.

restrictedIPD-UNDECIDEDFeb 2026View details →
zenodo28/100

Computational Chemistry and Machine Learning-assisted Screening of Supported Amorphous Metal Oxide Nanoclusters for Methane Activation

<p>Gaussian input and output files for reproducibility of the results.</p>

opencc-by-4.0Jun 2024View details →
ClinicalTrials.gov28/100

Celtra Duo Computer Assisted Design/Computer Assisted Machining (CAD/CAM) Dental Crown Study

ClinicalTrials.gov study NCT03036579. IPD Sharing: NO. Countries: 1. Publications: 0.

closedIPD-NOFeb 2026View details →
dryad28/100

Data from: Adaptive multi-degree of freedom Brain Computer Interface using online feedback: Towards novel methods and metrics of mutual adaptation between humans and machines for BCI.

Open the record for dataset details and reuse information.

publicMar 2019View details →
zenodo24/100

Evolutionary computing and machine learning for the discovering of low-energy defect configurations

<p>The archive &quot;dataset.tar.gz&quot; contains the structures obtained and reported in the study:<br> &quot;Evolutionary computing and machine learning for the discovering of low-energy defect configurations&quot;.</p> <p>Read the README file for detailed information about the archive content and how to read the hdf5 files.</p>

opencc-by-4.0Nov 2020View details →
zenodo24/100

Data for "Machine Learning Scoring Functions for Drug Discovery from Experimental and Computer-generated Protein-Ligand Structures: Towards Per-target Scoring Functions"

<p>Data used in &quot;<em>Machine Learning Scoring Functions for Drug Discovery&nbsp;from Experimental and Computer-generated&nbsp;Protein-Ligand Structures: Towards Per-target Scoring Functions</em>&quot;<br> by F. Pellicani, D. Dal Ben, A. Perali, S. Pilati</p> <p>If you use these data or the python script for your research or other activities, please cite the corresponding journal article.</p> <p>&nbsp;</p> <p>====================</p> <p>Uncompressing the zipped file&nbsp;<em>DataSFUnicam.zip</em> provies the following files and folders:</p> <p><br> <strong>DataSFUnicam/</strong></p> <p>&nbsp;</p> <p>&nbsp; &nbsp; ExperimentalDataPDBFiles/<br> &nbsp;&nbsp; &nbsp;<em>This folder contains 2408 .pdb files of experimental complex structures. The files are named with a univocal code corresponding to the protein-ligand complex.</em></p> <p>&nbsp;</p> <p>&nbsp;&nbsp; &nbsp;ExperimentalDataXLSXFile.xlsx<br> &nbsp;&nbsp; &nbsp;<em>This Excel file reports the experimental protein-ligand chemical information. In the sheet named &ldquo;Foglio1&rdquo;, the first column contains the univocal code of the protein-ligand complex, the second column contains the experimentally measured pK_d.</em></p> <p>&nbsp;</p> <p>&nbsp;&nbsp; &nbsp;SyntheticDataPDBFiles/<br> &nbsp;&nbsp; &nbsp;<em>This folder contains the .pdb files of the synthetic complex structures. The .pdb files are grouped in 17 folders according to just as many target proteins. The folders are named after the corresponding protein. Each folder contains the .pdb files for the best position of each protein-ligand pair according to the MOE docking score. The files are named with a univocal code.</em></p> <p>&nbsp;</p> <p>&nbsp;&nbsp; &nbsp;SyntheticDataXLSXFiles/<br> <em>&nbsp;&nbsp; &nbsp;The folder contains 17 Excel files with the chemical information of the synthetic protein-ligand complexes.&nbsp;The files are named after the corresponding target protein. In the sheet named &ldquo;Foglio1&rdquo; of each .xlsx file, the first column contains a univocal code of the protein-ligand complex in each conformation, the second column contains an auxiliary numerical code corresponding to the protein-ligand pair, the third column contains the experimentally measured pK_i, and the fourth column contains the docking score provided by the MOE software.</em></p> <p>====================</p> <p>USER GUIDE FOR THE&nbsp;PYTHON SCRIPT</p> <p>Download and uncompress the zipped file &quot;<em>SFUnicam.zip</em>&quot; with a command like &quot;<em>unzip SFUnicam.zip</em>&quot;.&nbsp;</p> <p>The following file structure is created:</p> <p><em>SFUnicam/</em></p> <p>&nbsp;&nbsp; &nbsp;&nbsp;&nbsp; &nbsp;<em>ComplexToBePredictedFolder/4ey5_30.pdb&nbsp;<br> &nbsp;&nbsp; &nbsp;&nbsp;&nbsp; &nbsp;MaxAssMatrix.npy<br> &nbsp;&nbsp; &nbsp;&nbsp;&nbsp; &nbsp;my_model<br> &nbsp;&nbsp; &nbsp;&nbsp;&nbsp; &nbsp;devStndSynt.npy<br> &nbsp;&nbsp; &nbsp;&nbsp;&nbsp; &nbsp;mediaSynt.npy<br> &nbsp;&nbsp; &nbsp;&nbsp;&nbsp; &nbsp;UnicamSF13prot.py<br> &nbsp;&nbsp; &nbsp;&nbsp;&nbsp; &nbsp;README.txt</em><br> &nbsp;&nbsp; &nbsp;&nbsp;&nbsp; &nbsp;<br> The subfolder &quot;<em>ComplexToBePredictedFolder/</em>&quot; contains the example PDB file &quot;<em>4ey5_30.pdb</em>&quot;.</p> <p>-) To execute the script &quot;<em>UnicamSF13prot.py</em>&quot;, Python 3 should be installed with the following libraries and sublibraries:<br> <em>Keras:<br> &nbsp;&nbsp; &nbsp; &nbsp;Regularizers<br> &nbsp;&nbsp; &nbsp; &nbsp;Sequential (keras.models)<br> &nbsp;&nbsp; &nbsp; &nbsp;Conv1D, Dense, MaxPooling1D, GlobalMaxPooling1D, GlobalAveragePooling1D, AveragePooling1D (keras.layers)<br> &nbsp;&nbsp; &nbsp; &nbsp;Adam (keras.optimizers)<br> Numpy</em><br> <em>Tensorflow</em></p> <p>Operation:<br> -) Copy the .pdb file related to the protein-ligand complex whose affinity is to be predicted in the subfolder &ldquo;<em>ComplexToBePredictedFolder/</em>&rdquo;.<br> -) Make sure the following files are in the same folder where the python script is:<br> <em>MaxAssMatrix.npy<br> mediaSynt.npy<br> devStndSynt.npy<br> my_model</em><br> -) Run the code using Python 3 with a command like &quot;<em>python3.x UnicamSF13prot.py</em>&quot;.<br> -) Enter the name of the protein-ligand PDB file whose affinity is to be predicted (excluding the extension &quot;.pdb&quot;).<br> -) Read the predicted affinity from screen.<br> &nbsp;</p> <p>&nbsp;</p>

opencc-by-4.0Nov 2022View details →
ClinicalTrials.gov24/100

A Study of Detection of Paroxysmal Events Utilizing Computer Vision and Machine Learning (USF)

ClinicalTrials.gov study NCT06705439. IPD Sharing: NO. Countries: 1. Publications: 0.

closedIPD-NOFeb 2026View details →
ClinicalTrials.gov24/100

A Study of Detection of Paroxysmal Events Utilizing Computer Vision and Machine Learning - Nelli

ClinicalTrials.gov study NCT05606575. IPD Sharing: NO. Countries: 1. Publications: 0.

closedIPD-NOFeb 2026View details →
ClinicalTrials.gov24/100

A Study of Detection of Paroxysmal Events Utilizing Computer Vision and Machine Learning

ClinicalTrials.gov study NCT04738552. IPD Sharing: NO. Countries: 1. Publications: 0.

closedIPD-NOFeb 2026View details →
ClinicalTrials.gov24/100

Build-up Computed Assisted History Taking, Physical Examination and Diagnosis System of Emergency Patient Through Machine Learning (II)

ClinicalTrials.gov study NCT05596929. IPD Sharing: NO. Countries: 1. Publications: 0.

closedIPD-NOFeb 2026View details →

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