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MD-GNN: A mechanism-data-driven graph neural network for molecular properties prediction and new material discovery

New Material DiscoveryEngineeringMolecular Properties PredictionNatural SciencesMolecular PropertyComputational BiologyBiological NetworkMolecular BiologyTarget PredictionComputational ChemistryChemistryGraph Neural NetworkMolecular Property PredictionBioinformaticsMolecular DynamicsMolecular Design