3dacceleratingaiatomsawarebasedbayesianbenchmarkbeyondcellchemicalchemistrychiralitycombinationdatadeepdesigndiffusiondynamicsefficientensemblesequivariantfragmentfugenerationgenerativegeometricgetgnnsgraphguidedhanneshitimprovinglanguagelearningliulowmachinemodelmodelingmodelsmoleculesnetworkneuralnovooptimizationorganicpotentialspredictingpredictionpretrainingprobabilisticpropertyproteinrepresentationrepresentationssimulationsimulationssinglestarkstructurestructuresusingviayang