Abstract: A molecular structure prediction method for predicting the most stable molecular structure of a molecule based on results obtained by a plurality of appraisal systems includes steps of: generating a plurality of data sets by re-sampling from a training data set, determining a parameter set for each data set that has been generated to obtain a plurality of parameter sets, using the plurality of parameter sets to calculate energy of a molecule for molecular data for prediction, taking a consensus based on the results of a plurality of energies or three-dimensional structures, and predicting the most stable molecular structure based on the results of consensus.

Abstract: The present invention provides a system, method, and program for evaluating the performance of an intermolecular interaction predicting apparatus. A performance evaluation system evaluates the performance of an intermolecular interaction predicting apparatus using a correlation between structure factors and physicochemical parameters of classification model construction compounds with high and low scores calculated by the intermolecular interaction predicting apparatus.

Abstract: A molecular structure prediction method for predicting the most stable molecular structure of a molecule based on results obtained by a plurality of appraisal systems includes steps of: generating a plurality of data sets by re-sampling from a training data set, determining a parameter set for each data set that has been generated to obtain a plurality of parameter sets, using the plurality of parameter sets to calculate energy of a molecule for molecular data for prediction, taking a consensus based on the results of a plurality of energies or three-dimensional structures, and predicting the most stable molecular structure based on the results of consensus.