The durability of materials has long been a hot topic in civil engineering. This paper used a new approach to foster current research in two aspects: identifying important properties of concrete and simulating the transport of chloride in concrete. Machine learning methods have proven to have remarkable abilities in approximating complex functions, which provides a potential tool for realizing the above ideas. This paper used deep neural networks to identify important parameters of concrete via datasets and simulate the transport process by integrating physical constraints into models. Results showed that physical constraints could be well combined with deep neural networks to accurately identify materials’ properties (relative error < 1%) and simulate the aggression of chloride. This study also demonstrated that machine learning models could be interpretable. In addition, this paper also explored the influence of time intervals of detection datasets, the size of datasets, and the noise in datasets (-5%~5%) on the convergence of identification. Results showed that short time intervals and big datasets can accelerate convergence. This method can resist the influence of noise in datasets. In addition, with exact physical constraints, this method can predict the performance of materials without the assistance of any dataset.