Fig. shows that the weight of compound 3CzCNPyz slightly decreases below 500 K (227 °C). This can be attributed to the presence of impurities (such as solvent) in 3CzCNPyz which cause the experimental Td value of 3CzCNPyz to decrease. In order to further confirm the prediction reliability, the compound 4CzCNPy was selected for Td prediction. 4CzCNPy is a compound similar in structure to 3CzCNPyz. In Ref.56 and Ref.57 , the experimental Td of 4CzCNPy was tested to be 712 K and 681 K. The Td prediction of 4CzCNPy by our machine learning model is 708 K, showing an error of -4 K and 27 K. This is in good agreement with the experimental values. Therefore, it is likely that our model is accurate for the Td prediction of 3CzCNPyz. These results further support the reliability and advantage of the ML prediction models.