Improved Machine Learning Models by Data Processing for Predicting Life-Cycle Environmental Impacts of Chemicals.

Machine learning (ML) provides an efficient manner for rapid prediction of the life-cycle environmental impacts of chemicals, but challenges remain due to low prediction accuracy and poor interpretability of the models. To address these issues, we focused on data processing by using a mutual information-permutation importance (MI-PI) feature selection method to filter out irrelevant molecular descriptors from the input data, which improved the model interpretability by preserving the physicochemical meanings of original molecular descriptors without generation of new variables. We also applied a weighted Euclidean distance method to mine the data most relevant to the predicted targets by quantifying the contribution of each feature, thereby the prediction accuracy was improved. On the basis of above data processing, we developed artificial neural network (ANN) models for predicting the life-cycle environmental impacts of chemicals with R 2 values of 0.81, 0.81, 0.84, 0.75, 0.73, and 0.86 for global warming, human health, metal depletion, freshwater ecotoxicity, particulate matter formation, and terrestrial acidification, respectively. The ML models were interpreted using the Shapley additive explanation method by quantifying the contribution of each input molecular descriptor to environmental impact categories. This work suggests that the combination of feature selection by MI-PI and source data selection based on weighted Euclidean distance has a promising potential to improve the accuracy and interpretability of the models for predicting the life-cycle environmental impacts of chemicals.