Vapor pressure prediction with deep learning

train.csv: train set¹

test.csv: test set¹

DLVP.ipynb: Jupyter Notebook

DLVP.html: HTML file

Software

Keras 2.2.4

Tensorflow 1.12.0

Python 3.6

RDKit 2018.3

Reference:

(1) Zang, Q.; Mansouri, K.; Williams, A. J.; Judson, R. S.; Allen, D. G.; Casey, W. M.; Kleinstreuer, N. C. In Silico Prediction of Physicochemical Properties of Environmental Chemicals Using Molecular Fingerprints and Machine Learning. J. Chem. Inf. Model. 2017, 57 (1), 36–49. https://doi.org/10.1021/acs.jcim.6b00625.