Releases: ReactionMechanismGenerator/DataDrivenEstimator
Releases · ReactionMechanismGenerator/DataDrivenEstimator
DataDrivenEstimator v1.0.0
This is the first version of DataDrivenEstimator. It provides several key functionalities:
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a general framework for CNN-based molecular property estimator including data processing,
training, and testing; -
this version comes with three prediction tasks: Hf298, S298, Cp300-1500