CONSTRUCTION METHOD FOR MOLECULAR TRAINING SET, AND TRAINING METHOD AND RELATED APPARATUSES

Disclosed in the present application are a construction method for a molecular training set for fitting a universal force field, and a training method and related apparatuses. The method comprises: acquiring a target molecule library, wherein the target molecule library includes a plurality of target molecules; performing skeleton analysis on each target molecule in the target molecule library, and clustering target molecules having the same skeleton; and selecting at least one target molecule from each skeleton to construct a molecular training set. In the present application, by means of the method, noise caused by massive redundant data during the process of fitting a universal force field can be avoided, such that the quality of fitting is improved, and the consumption of computing resources and time is also reduced. Un procédé de construction pour un ensemble d'apprentissage moléculaire permettant d'adapter un champ de force universel, ainsi qu'un procédé d'apprentissage et des appareils associés, sont d