Construction method of molecular prediction model and computing equipment

Abstract

The invention discloses a construction method of a molecular prediction model, which is suitable for being executed in computing equipment, a feature type set, a feature engineering set and a prediction model set are stored in the computing equipment, the method comprises the following steps: collecting a plurality of pieces of molecular data of a specific molecular type, and the molecular data comprises performance data and at least one kind of feature data; one or more feature types, feature engineering and prediction models are selected from the feature type set, the feature engineering setand the prediction model set for traversal combination, and multiple combination modes are obtained; training each combination mode in combination with the plurality of pieces of molecular data and the feature type, the feature engineering and the prediction model in each combination mode to obtain a trained model and a model evaluation index; and selecting an optimal combination mode of the feature type, the feature engineering and the prediction model according to the model evaluation indexes to predict the properties of the same type of molecules. A computing device adapted to perform themethod is also disclosed.

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