In the dataset prepared for machine learning, the values of Young's modulus distributed with a maximum value of 76.86 GPa, an average of 11.51 GPa, and a median of 9.36 GPa (Figure and Supplementary Data). To handle molecules in analysis, we encoded molecules to 85 dimensional vectors by the number of substructures, implemented in RDKit library. After removing variables with high correlation among explanatory variables, the correlations between 45 substructures and Young's modulus were obtained; 18 substructures showed positive correlation, while 27 substructures exhibited negative correlation (Supplementary Figure ). Substructures that form hydrogen bonds show a high positive correlation with Young's modulus. This is consistent with previous findings . Substructures with strong negative correlations should form relatively weak intermolecular interactions in crystals.