Atoms to Processes: The Role of Artificial Intelligence and Machine Learning in Chemical Engineering
This study addresses critical bottlenecks in artificial intelligence models for chemical engineering, including prediction inaccuracies, data scarcity, and limited interpretability, by exploring the deep integration of AI with first-principles modeling. Methodologically, this work proposes a paradigm shift from purely black-box approaches to physics-informed hybrid frameworks, synergizing atomistic simulations, process systems engineering, and physics-informed neural networks to ensure strict adherence to thermodynamic consistency and physical conservation laws. Consequently, the project significantly enhances predictive robustness and reliability while enabling efficient human–machine collaboration. By safeguarding engineering safety, this research amplifies the scientific value of core chemical engineering principles.