Screening model training method, screening method, device, equipment, medium and program

The invention provides a screening model training method, a screening method, a screening device, equipment, a medium and a program. The screening model training method comprises the following steps: constructing a structure model of multiple adsorption groups for targeted adsorption of target impurities; determining a description feature symbol of each structural model; performing adsorption simulation on each structure model to obtain an adsorption energy data set of each structure model; correspondingly marking each description feature symbol by using the adsorption energy data set, and combining the marked description feature symbols to obtain a training sample set; and training an adsorbent screening model by adopting the training sample set to obtain a target screening model. The screening efficiency of the target screening model obtained by adopting the screening model training method is high, the interference of artificial experience and knowledge level difference can be eliminated, and the screening