MolecularHypergraphGrammarwithItsApplicationtoMolecularOptimizationHiroshiKajino1Abstractproblemistoobtainm∈Msuchthat,Molecularoptimizationaimstodiscovernovelm=argmaxf(m),(1)moleculeswithdesirable...
GrammarVariationalAutoencoderMattJ.Kusner12BrooksPaige13JoséMiguelHernández-Lobato3Abstractandmolecules(Gómez-Bombarellietal.,2016b).Deepgenerativemodelshavebeenwildlysuc-Totraingenerativemodels...
