Neural network-based prediction of auto-ignition temperature of ternary mixed liquids

Auto-ignition temperature (AIT) is one of the crucial exponents in the design of fire and explosion safety measures. Therefore, in this study, quantitative structure-property relationship approach was used to predict the AIT of ternary hybrid liquids based on molecular structure information. The optimal molecular descriptors were calculated and filtered using Mordred software. Twelve mixing rules were proposed for calculating molecular descriptors of mixtures. A prediction model for the AIT value of binary liquid mixtures was developed, validated and evaluated using a back propagation neural network (BPNN) and a one-dimensional convolutional neural network (1DCNN). The relative contribution and positive and negative correlations between individual molecular descriptors and AIT in the model were interpreted using the shapley additive explanations method. The results show that BPNN and 1DCNN models using mixing rule 1 have the best fitting ability, stability and prediction ability. The determination coefficient of the BPNN and 1DCNN models in the training set were 0.996 and 0.992, the root mean square errors were 3.613 °C and 5.284 °C, the mean absolute errors were 2.483 °C and 4.144 °C, the nash efficiency coefficient was 0.996 and 0.992, respectively, the willmott index was 0.999 and 0.998. and the values of the top three molecular descriptors of relative contribution, SssCH₂, SsOH and SsCH₃, were negatively correlated with the AIT values. The BPNN and 1DCNN models provide an accurate and reliable method for predicting ternary mixing liquid AIT.