ML Cp Prediction

Predicting the specific heat capacity of liquids with ML

Upload your molecule as an .sdf / .mol file, or draw it in Ketcher editor. The app predicts the specific heat capacity (Cp) of liquid organic substances at your specified temperature. Built on an ML workflow adapted from the source paper using Mordred, RDKit, and scikit-learn — then vibecoded into a FastAPI + Jinja2 web app.

Input Waiting for input

Source paper

Yuqing Shan, Qingxing Wu, Hua Yuan, Wanqiang Liu, "Develop machine learning-based model and automated process for predicting liquid heat capacity of organics at different temperatures", Fluid Phase Equilibria, Volume 584, 2024, 114132.

DOI ScienceDirect

Output

Ready to calculate

After uploading a file, the app reads the first valid molecule, computes MW and descriptors, and returns the prediction.