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

Fast Molecular Property Prediction with mordredcommunity

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

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

QSPR-based machine learning for fuel property prediction

Application for detecting functional groups of a molecules.

A new python package to visualize molecules in dots hover

A package to perform fingerprints from spectroscopy datas.

demo electron-desktop

Raw quantum-chemical data as molecular graphs for graph neural networks

Prediction of CHI logD from ¹H/¹³C NMR spectra and molecular fingerprints using ML and deep learning.

A Materials Informatics project to predict key polymer properties using XGBoost. Includes an end-to-end MLOps pipeline and a live interactive demo deployed on Hugging Face Spaces.

KNIME cohesive workflows

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.

<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).

⚡ GasLambda — Predict gas-phase thermal conductivity of organic compounds from SMILES. XGBoost + RDKit QSPR model with applicability domain checking. Streamlit UI.

QSPR models for predicting density and refractive index of IL–water, IL–ethanol, and IL–isopropanol mixtures.

Kho lưu trữ Dự án "Phát triển pin ion dựa trên thuật toán học máy"

Curated Dataset, QSPR analysis, and Band Gap Prediction for one-dimensional antimony(III) and bismuth(III) halides.