solubility_prediction

Molecular Solubility Prediction

This directory demonstrates our Open Data Scientist's capability on model training and evaluation for a domain-specific task: molecular solubility prediction.

Data

ESOL.csv is extracted from envGNN repository by Zhu et al. (2023), and the dataset is orginally from Delaney, J. S. (2004).

It includes 1144 chemical compounds along with their SMILES strings, and measured/predicted solubility values (log(solubility:mol/L)). More details can be found in the orignal publication.

Run the analysis

# export together api key
export TOGETHER_API_KEY="your-api-key-here"

# run the agent
open-data-scientist --executor tci --write-report

In the CLI, ESOL.csv needs to be uploaded for data analysis.

References

Zhu, et al. (2023). Green Chem., 25, 6612-6617.

Delaney, J. S. (2004). Journal of Chemical Information and Computer Sciences, 44(3), 1000–1005. [link]