Melting Point Prediction of Organic Crystals using Hybrid Machine Learning and Graph Neural Networks
This repository contains the code implementation and data processing scripts for the study titled "Hybrid Machine Learning and Graph Neural Network Approaches for Accurate Melting Point Prediction of Organic Crystals" by Dubonos et al. The project focuses on developing and benchmarking hybrid machine learning and graph neural network models for predicting melting points of organic crystals from molecular representations.
If you use this code or dataset, please cite:
Dubonos et al., "Hybrid Machine Learning and Graph Neural Network Approaches for Accurate Melting Point Prediction of Organic Crystals," [Journal/Preprint details], 2026.
For questions and collaboration, contact Alexander S. Novikov at novikov@radio.chem.msu.ru.