Material/Molecular Dataset Used in BEACON: Gas Uptake and Solubility Properties

38.2 MB of material property data compiled from multiple published studies, hosted on figshare by Wei-Ting Tang. The dataset includes hydrogen and nitrogen uptake in metal-organic frameworks, joint CO2 and CH2 uptake, water solubility, and LogD distribution coefficients. It was last updated on 2026-05-28.

Use Cases

• Predict hydrogen storage capacity in metal-organic frameworks based on referenced Bayesian optimization research.
• Model gas separation potentials of MOF membranes based on the nitrogen uptake data source.
• Analyze the diversity of the metal-organic framework ecosystem using joint CO2 and CH2 uptake data.
• Forecast solubility in organic solvents and water using machine learning with physicochemical relationships.
• Estimate partition and distribution coefficients (Log P/Log D) using molecular descriptors and chromatography data.

Strengths

• Data is sourced from multiple peer-reviewed publications in journals like Nature Communications and Chemistry–A European Journal.
• Dataset size is 38.2 MB, available in PKL and CSV formats for flexible access.
• It is published under the permissive CC-BY-4.0 license.

Limitations

• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment.
• Description metadata is limited; actual data quality requires manual inspection after download.

Provenance

Source

Compiled from multiple academic papers cited in the description.

Collection Method

Likely aggregated from computational chemistry simulations and experimental results published in the cited studies.

Freshness

Last updated 2026-05-28 22:41:28; freshness should be verified.