Potential Application of Machine-Learning-Based Quantum Chemical Methods in Environmental Chemistry

摘要

It is an important topic in environmental sciences to understand the behavior and toxicology of chemical pollutants. Quantum chemical methodologies have served as useful tools for probing behavior and toxicology of chemical pollutants in recent decades. In recent years, machine learning (ML) techniques have brought revolutionary developments to the field of quantum chemistry, which may be beneficial for investigating environmental behavior and toxicology of chemical pollutants. However, the ML-based quantum chemical methods (ML-QCMs) have only scarcely been used in environmental chemical studies so far. To promote applications of the promising methods, this Perspective summarizes recent progress in the ML-QCMs and focuses on their potential applications in environmental chemical studies that could hardly be achieved by the conventional quantum chemical methods. Potential applications and challenges of the ML-QCMs in predicting degradation networks of chemical pollutants, searching global minima for atmospheric nanoclusters, discovering heterogeneous or photochemical transformation pathways of pollutants, as well as predicting environmentally relevant end points with wave functions as descriptors are introduced and discussed.