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Releases: ReactionMechanismGenerator/DataDrivenEstimator

DataDrivenEstimator v1.0.0

09 May 19:21
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This is the first version of DataDrivenEstimator. It provides several key functionalities:

  • 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