meta.yaml

name: flashpoint
smiles_col: smiles
task: regression
description: |
  Sun et al. collected a dataset of the flashpoints of 10575 molecules from 
  academic papers, the Gelest chemical catalogue, the DIPPR database, 
  Lange's Handbook of Chemistry, the Hazardous Chemicals Handbook,
  and the PubChem database.
  Includes flashpoints measured with both open and closed cup methods.
targets:
  - name: flashpoint
    alias: experimental
    description: experimental flashpoint of the molecule
    units: K
license: CC BY 4.0
links:
  - name: dataset
    url: https://figshare.com/articles/dataset/Data_for_Assessing_Graph-based_Deep_Learning_Models_for_Predicting_Flash_Point/9275210
    description: Original figshare dataset
bibtex:
  - |
    "@article{Sun_2020,
     doi = {10.1002/minf.201900101},
     url = {https://doi.org/10.1002%2Fminf.201900101},
     year = 2020,
     month = {feb},
     publisher = {Wiley},
     volume = {39},
     number = {6},
     pages = {1900101},
     author = {Xiaoyu Sun and Nathaniel J. Krakauer and Alexander Politowicz and Wei-Ting Chen and Qiying Li and Zuoyi Li and Xianjia Shao and Alfred Sunaryo and Mingren Shen and James Wang and Dane Morgan},
     title = {Assessing Graph-based Deep Learning Models for Predicting Flash Point},
     journal = {Mol. Inf.}
     }"