Predicting the enthalpy of formation of energetic molecules <i>via</i> conventional machine learning and GNN
Di Zhang, Qingzhao Chu, Dongping Chen
Abstract
, surpassing even the best performing CDS-MLP model in conventional ML models. Overall, this study provides a benchmark for ML in predicting enthalpy of formation and emphasizes the tremendous potential of GNN in property prediction.
Topics & Concepts
EnthalpyRepresentation (politics)Standard enthalpy change of formationFeature (linguistics)MoleculeChemistryThermodynamicsStatistical physicsPhysicsOrganic chemistryPoliticsLinguisticsPolitical sciencePhilosophyLawMachine Learning in Materials ScienceComputational Drug Discovery MethodsCrystallography and molecular interactions