ChemXploreML, a new modular desktop app, predicts five molecular properties with tree-based models and two embeddings, reaching R^2 up to 0.93 for critical temperature and matching 300-dimensional Mol2Vec with 32-dimensional VICGAE at about 10x lower compute.
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A Machine Learning Pipeline for Molecular Property Prediction using ChemXploreML
ChemXploreML, a new modular desktop app, predicts five molecular properties with tree-based models and two embeddings, reaching R^2 up to 0.93 for critical temperature and matching 300-dimensional Mol2Vec with 32-dimensional VICGAE at about 10x lower compute.