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Machine learning methods, such as decision trees and deep neural networks, are becoming increasingly important and useful for data analysis in various scientific fields including dynamics and control, signal processing, pattern recognition, fluid mechanics, and chemical synthesis, etc. For future engine design and performance optimization, there is an urgent need for a robust predictive model which could capture the major combustion properties such as autoignition and flame propagation of multicomponent fuels under a wide range of engine operating conditions, without massive experimental measurement or computational efforts. It will be shown that these long-held limitations and challenges related to complex fuel combustion and engine research could be readily solved by implementing machine learning methods.