Part 2: Solubility Prediction

Results are presented as the prediction using ExtraTrees (ET), Support Vector Machine (SVM), Artificial Neural Networks (ANN), Gaussian Process (GP), and the mean and median of these four predictions. Predictions are given in units of LogS (log10 c, where c is concentration in mol/L).

As an estimate of error, the upper and lower range of GP prediction (1 SD) is given.

Upload Gas Gaussian 09 log file (Hint: this is the output from

Upload Solution Gaussian 09 log file: (Hint: this is the output from

DFT or PM6? (Hint: this was chosen in Part 1)

Provide Melting Point in ℃ (leave blank to run without melting point, including the melting point improves the accuracy in organic solvents):

Disclaimer: The authors accept no liability for the topicality, correctness, completeness or quality of the provided predict or how the predictions are subsequently used. The authors expressly reserve the right to change, supplement or delete parts of the pages or the entire tool without separate announcement or to discontinue the tool temporarily or permanently.