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thermopred
diullio/thermopred
thermopred is a machine learning model from diullio. Use it for the machine learning task on the model card, and read the license before you ship it in a product. The card lists the license as gpl-3.0.
This repository contains the official data, algorithms, and ML models present in the paper "AI-Enhanced Quantum Chemistry Dataset for Thermochemical Properties of API-Like Compounds and Their Degradants".
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Public
Updated Aug 25, 2025
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315 MB
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At a glance
- License
- gpl-3.0
- Access
- Public
- Created
- Aug 25, 2025
- Updated
- Aug 25, 2025
- SHA
- fe0bd635
Model card
From the Hugging Face model README
Thermopred
This repository contains the official data, algorithms, and ML models present in the paper "AI-Enhanced Quantum Chemistry Dataset for Thermochemical Properties of API-Like Compounds and Their Degradants".
How to use
Download the repository manually or via git:
$ git clone https://github.com/jeffrichardchemistry/thermopred
Enter the thermopred directory and run the following command to install the python package:
$ cd thermopred
$ python3 setup.py install
Once this is done, it is now possible to use the package by simply importing the modules. Import the modules as described below and pass a smiles for prediction.
from Thermopred.Enthalpie import EnthalpieEnergy
from Thermopred.GibbsEnergy import GibbsFreeEnergy
smiles='CN1C=CN(CCCN(c2cc(Cl)ccc2O)c2ccccc2S)CC1'
ee = EnthalpieEnergy()
result_enthalpie = ee.predict(smiles)
gfe = GibbsFreeEnergy()
gfe.predict(smiles=smiles)
- License
- gpl-3.0
- Created
- Aug 25, 2025
- Updated
- Aug 25, 2025