Improved classification of soil As contamination at continental scale: Resolving class imbalances using machine learning approach.

The identification of arsenic (As)-contaminated areas is an important prerequisite for soil management and reclamation. Although previous studies have attempted to identify soil As contamination via machine learning (ML) methods combined with soil spectroscopy, they have ignored the rarity of As-contaminated soil samples, leading to an imbalanced learning problem. A novel ML framework was thus designed herein to solve the imbalance issue in identifying soil As contamination from soil visible and near-infrared spectra. Spectral preprocessing, imbalanced dataset resampling, and model comparisons were combined in the ML framework, and the optimal combination was selected based on the recall. In addition, Bayesian optimization was used to tune the model hyperparameters. The optimized model achieved recall, area under the curve, and balanced accuracy values of 0.83, 0.88, and 0.79, respectively, on the testing set. The recall was further improved to 0.87 with the threshold adjustment, indicating the model's excellent performance and generalization capability in classifying As-contaminated soil samples. The optimal model was applied to a global soil spectral dataset to predict areas at a high risk of soil As contamination on a global scale. The ML framework established in this study represents a milestone in the classification of soil As contamination and can serve as a valuable reference for contamination management in soil science.

A Deep Learning Approach for Chromium Detection and Characterization from Soil Hyperspectral Data.

High levels of chromium (Cr) in soil pose a significant threat to both humans and the environment. Laboratory-based chemical analysis methods for Cr are time consuming and expensive; thus, there is an urgent need for a more efficient method for detecting Cr in soil. In this study, a deep neural network (DNN) approach was applied to the Land Use and Cover Area frame Survey (LUCAS) dataset to develop a hyperspectral soil Cr content prediction model with good generalizability and accuracy. The optimal DNN model was constructed by optimizing the spectral preprocessing methods and DNN hyperparameters, which achieved good predictive performance for Cr detection, with a correlation coefficient value of 0.79 on the testing set. Four important hyperspectral bands with strong Cr sensitivity (400-439, 1364-1422, 1862-1934, and 2158-2499 nm) were identified by permutation importance and local interpretable model-agnostic explanations. Soil iron oxide and clay mineral content were found to be important factors influencing soil Cr content. The findings of this study provide a feasible method for rapidly determining soil Cr content from hyperspectral data, which can be further refined and applied to large-scale Cr detection in the future.

The initial stages of cement hydration at the molecular level.

Cement hydration is crucial for the strength development of cement-based materials; however, the mechanism that underlies this complex reaction remains poorly understood at the molecular level. An in-depth understanding of cement hydration is required for the development of environmentally friendly cement and consequently the reduction of carbon emissions in the cement industry. Here, we use molecular dynamics simulations with a reactive force field to investigate the initial hydration processes of tricalcium silicate (C3S) and dicalcium silicate (C2S) up to 40 ns. Our simulations provide theoretical support for the rapid initial hydration of C3S compared to C2S at the molecular level. The dissolution pathways of calcium ions in C3S and C2S are revealed, showing that, two dissolution processes are required for the complete dissolution of calcium ions in C3S. Our findings promote the understanding of the calcium dissolution stage and serve as a valuable reference for the investigation of the initial cement hydration.