Abstract: A method for constructing a catalyst system relaxed energy prediction model is performed by a computing device, and the method includes: obtaining a first training data set including a plurality of pieces of first training data, each piece including a first training sample and a corresponding first sample label; training a catalyst system energy prediction model by using the first training data set, to obtain a pre-trained catalyst system energy prediction model; constructing a catalyst system relaxed energy initial prediction model based on the pre-trained catalyst system energy prediction model; obtaining a second training data set including a plurality of pieces of second training data, each piece including a second training sample and a corresponding second sample label; and training the catalyst system relaxed energy initial prediction model by using the second training data set, to obtain a catalyst system relaxed energy prediction model.

Abstract: An artificial intelligence-based molecule processing method including obtaining a three-dimensional structure of a target molecule, calling a neural network model to perform energy error prediction processing on the three-dimensional structure of the target molecule to obtain an energy error of the target molecule; the neural network model being trained by fitting an energy error of a sample molecule, performing the first energy computation processing on the three-dimensional structure of the target molecule to obtain first energy of the target molecule; and performing error correction processing on the first energy of the target molecule based on the energy error of the target molecule to obtain second energy of the target molecule.

Abstract: A method for determining a drug molecule property is provided. In the method, a text string of a drug molecule is obtained. The text string indicates a structural formula of the drug molecule. Three-dimensional structure information of the drug molecule is obtained. The three-dimensional structure information is generated according to the structural formula indicated by the text string. A drug-forming property of the drug molecule is determined based on a molecular property prediction network, the drug-forming property of the drug molecule being determined by the molecular property prediction network according to the three-dimensional structure information.