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Dataset results
32 results for “accelerated discovery”
Supporting Information for Accelerating Combustion Mechanism Discovery with Automated Uncertainty, Sensitivity, Thermodynamics, and Kinetics Calculations
<p>Supplementary material to accompany the manuscript "Accelerating Combustion Mechanism Discovery with Automated Uncertainty, Sensitivity, Thermodynamics, and Kinetics Calculations" by Sevy Harris and Richard H West.</p> <ul> <li>The software (mostly Python scripts) is in autoscience_workflow.zip. </li> <li>DFT results (Gaussian log files, Arkane input files, Arkane output files) for all species and reactions are in dft.zip</li> <li>RMG-built detailed kinetic models are in mechanisms.zip </li> <li>Additional plots and results (as described in the manuscript) are in supporting_information.pdf</li> </ul>
Multi-Scale Computational Screening to Accelerate Discovery of IL/COF Composites for Flue Gas Separation
<p>Covalent organic frameworks (COFs) have emerged as novel adsorbents and membranes for gas separation. Incorporation of ionic liquids (ILs) into COFs is important to exceed the current performance limits of COFs. However, synthesis and testing of a nearly unlimited number of IL/COF combinations are simply impractical. Herein, we used a multi-scale computational screening approach combining COnductor-like Screening MOdel for Realistic Solvents (COSMO-RS) method, Grand Canonical Monte Carlo (GCMC), molecular dynamics (MD) simulations, and density functional theory (DFT) calculations to unlock both the adsorption- and membrane-based CO<sub>2</sub>/N<sub>2 </sub>separation performances of IL/COF composites. Several adsorbent and membrane performance assessment metrics including selectivity, working capacity, regenerability, adsorbent performance score, and permeability were computed. Our results revealed that IL-incorporation into COFs significantly improved CO<sub>2</sub>/N<sub>2</sub> adsorption selectivities (from 12 to 26) and adsorbent performance scores (from 3.7 to 12 mol/kg). By performing DFT calculations, the nature of the interactions between CO<sub>2</sub>, N<sub>2</sub>, COFs and their IL-incorporated composites were evaluated. The high CO<sub>2</sub> selectivity of IL/COF composites was attributed to the cooperative intermolecular effects induced by the COF and the IL. Finally, IL/COF membranes were studied, and results showed that they achieve significantly higher CO<sub>2</sub> permeabilities (2.4 10<sup>4</sup>-9.4 10<sup>5</sup> Barrer) than polymeric and zeolite membranes and comparable selectivities (up to 15.7), which hold great promise to replace conventional materials in membrane-based flue gas separation applications. Our results will be useful in accelerating experimental efforts to design new IL/COF composites that can achieve high-performance CO<sub>2</sub> separation.</p>
Ligand Many-Body Expansion as a General Approach for Accelerating Transition Metal Complex Discovery
<p>Dataset of transition metal complex structures in .xyz file format, computed and predicted energies in comma delimited format, model information in JSON format, and the Mathematica script for uncertainty analysis for associated manuscript.</p>
Accelerated discovery and mapping of block copolymer phase diagrams
<p class="MsoNormal">Block copolymers are widely used in many applications due to their spontaneous self-assembly into a variety of nanoscale morphologies. However, a grand challenge in navigating this diverse and ever-growing array of possible structures is the accelerated discovery, design, and implementation of new materials. Here, we report a versatile and efficient strategy to accelerate materials discovery by rapidly building expansive, high-quality, and detailed block copolymer libraries through a combination of controlled polymerization and chromatographic separation. To illustrate the potential of this approach, a family of 16 parent diblock copolymers was synthesized and separated, leading to over 300 distinct and well-defined samples at the multigram scale. The resulting materials span a wide range of compositions with exceptional resolution in volume fraction and domain spacing that allows for the impact of monomer design on polymer self-assembly to be elucidated. Phase behavior that can be gleaned from these libraries includes the precise location of order–order boundaries and the identification of morphologies with extremely narrow windows of stability. This user-friendly, scalable, and automated approach to discovery significantly increases the availability of well-defined block copolymers with tailored molecular weights, molar-mass dispersities, compositions, and segregation strengths, accelerating the study of structure–property relationships in advanced soft materials.</p>
A whole-genome reference panel of 14,393 individuals for East Asian populations accelerates discovery of rare functional variants
<p>Underrepresentation of non-European populations hinders growth of global precision medicine. Resources such as imputation reference panels that match the study population are necessary to find low-frequency variants with substantial effects. We created a reference panel consisting of 14,393 whole-genome sequences including more than 11,000 Asian individuals. Genome-wide association studies were conducted using the reference panel and a population-specific genotype array of 72K subjects for eight phenotypes. This panel yields improved imputation accuracy of rare and low-frequency variants within East Asian populations compared with the largest reference panel. Thirty-nine previously unidentified associations were found, and more than half of the variants were East-Asian-specific. We discovered genes with rare protein-altering variants, including LTBP1 for height and GPR75 for body mass index, as well as putative regulatory mechanisms for rare noncoding variants with cell-type-specific effects. We suggest this data set will add to the potential value of Asian precision medicine.</p>
Accelerated discovery and mapping of block copolymer phase diagrams
Open the record for dataset details and reuse information.
A whole-genome reference panel of 14,393 individuals for East Asian populations accelerates discovery of rare functional variants
Open the record for dataset details and reuse information.
Accelerating Discovery of Mechanically Stable Metal−Organic Frameworks for Vinylidene Fluoride Storage by Active Learning
<p><span>Supplementary data including dataset and python scripts for "<strong>Accelerating Discovery of Mechanically Stable </strong></span><strong><span>Metal−Organic Frameworks </span></strong><span><strong>for Vinylidene Fluoride Storage by Active Learning</strong>"</span></p>
Fig. 7. 13C in MS/MS-based molecular networking accelerated discovery of germacrane-type sesquiterpene lactones from Elephantopus scaber L
Fig. 7. 13C NMR calculation results of compound 2, 2a, 2b. Linear correlation plots of calculated vs experimental 13C NMR chemical shift values.
Data for: Machine Intelligence-Accelerated Discovery of All-Natural Plastic Substitutes
<p>Data for: Machine Intelligence-Accelerated Discovery of All-Natural Plastic Substitutes</p>
Fig. 8 in MS/MS-based molecular networking accelerated discovery of germacrane-type sesquiterpene lactones from Elephantopus scaber L
Fig. 8. The ability to inhibit LPS-induced NO production in BV-2 microglial cell of compounds 1–7.
Fig. 6 in MS/MS-based molecular networking accelerated discovery of germacrane-type sesquiterpene lactones from Elephantopus scaber L
Fig. 6. The ORTEP drawing of compounds 1, 2, 4 and 5.
Fig. 4 in MS/MS-based molecular networking accelerated discovery of germacrane-type sesquiterpene lactones from Elephantopus scaber L
Fig. 4. Key NOESY correlations of compounds 1–6.
Fig. 5. Experimental and calculated ECD spectra for compounds 1–6 in MS/MS-based molecular networking accelerated discovery of germacrane-type sesquiterpene lactones from Elephantopus scaber L
Fig. 5. Experimental and calculated ECD spectra for compounds 1–6 in MeOH.
Fig. 3. Key HMBC correlations and 1 H- 1 H in MS/MS-based molecular networking accelerated discovery of germacrane-type sesquiterpene lactones from Elephantopus scaber L
Fig. 3. Key HMBC correlations and 1 H- 1 H COSY correlations of compounds 1 6.
Combinatorial genetic strategy accelerates the discovery of cancer genotype-phenotype associations [scDNA-Seq]
GEO Series GSE229782. Homo sapiens; Mus musculus. 6 samples. Type: Other.
Combinatorial genetic strategy accelerates the discovery of cancer genotype-phenotype associations
GEO Series GSE229783. Mus musculus; Homo sapiens. 36 samples. Type: Expression profiling by high throughput sequencing; Other.
Accelerating early anti-TB drug discovery by creating mycobacterial indicator strains that predict mode of action [Mycobacterium marinum]
GEO Series GSE107882. Mycobacterium marinum. 36 samples. Type: Expression profiling by high throughput sequencing.
Combinatorial genetic strategy accelerates the discovery of cancer genotype-phenotype associations [bulk DNA-Seq]
GEO Series GSE229781. Mus musculus. 10 samples. Type: Other.
High fidelity patient-derived xenografts for accelerating prostate cancer discovery and drug development (expression)
GEO Series GSE41192. Homo sapiens. 32 samples. Type: Expression profiling by array.
ScienceDex guides
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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.