A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.

ChemBFN: Bayesian Flow Network Framework for Chemistry Tasks. Developed in Hiroshima University.

A high-quality hand-curated logD7.4 dataset of 1,130 compounds

Fast Molecular Property Prediction with mordredcommunity

QSPR-based machine learning for fuel property prediction

A new python package to visualize molecules in dots hover

Application for detecting functional groups of a molecules.

A package to perform fingerprints from spectroscopy datas.

demo electron-desktop

Workflows for prediction of inhalation toxicokinetics from chemical structure including the individual steps in the training and optimization of QSPR models, model selection and prediction of partition coefficients, applicability domain and toxicokinetics profile.

KNIME cohesive workflows

<It's part of the Lubricant Brain project.> Multimodal Attention Network for MOLecular property prediction (MANmol); 2) Adsorption energy dataset of 13320 organic compounds(AEdata); 3) 376 million Organic Compounds SMILES dataset(OCSmi).

Band Gap Prediction for low-dimensional antimony(III) and bismuth(III) halides with 1D-anions.