Journal of chemical information and modeling
Dec 15, 2025
Chemical reactions in solution are central to biological function, synthetic chemistry, and materials design. Accurate modeling of these systems is essential for obtaining mechanistic insights but remains computationally demanding. Hybrid machine-lea...
Recent advancements in precision agriculture have introduced innovative approaches to addressing plant stress, a critical factor influencing crop productivity and agricultural sustainability. Accurate, real-time prediction of plant stress has become ...
Journal of chemical information and modeling
Nov 12, 2025
Dispersion-corrected density functional theory (DFT-D) is widely employed to model large molecular systems at an affordable computational cost and to develop machine-learning interatomic potentials (MLIPs), enabling reliable molecular dynamics (MD) s...
The detection of soluble arsenic in realgar and its preparations is crucial for toxicity evaluation. Therefore, surface-enhanced Raman spectroscopy (SERS) combined with machine learning was applied for the rapid detection of soluble As3+ in realgar a...
The characterization of aqueous sugar solutions using optical techniques offers a non-invasive, rapid, and reagent-free approach for concentration monitoring in both analytical and environmental contexts. In this study, aqueous D-glucose solutions at...
While elephant poaching has received considerable attention, natural mortality can at times surpass human-induced deaths, especially under environmental stress. Understanding the ecological drivers of natural elephant mortality is therefore crucial f...
The study of stabilisation performance is a crucial consideration in the design of offshore floating platforms. For large floating structures, incorporating passive anti-roll tanks is a common technique for roll reduction. To investigate the feasibil...
Rapid and accurate quantitative assessment of muscle tissue characteristics is valuable for the diagnosis and monitoring of neuromuscular diseases (NMDs). Quantitative magnetic resonance imaging (MRI) enables non-invasive assessment of muscle patholo...
We report a machine learning (ML)-assisted liquid crystal (LC) droplet array platform for the detection of per- and polyfluoroalkyl substances (PFAS) in water. Our approach uses an autoencoder network to process thousands of images obtained from arra...
With the rapid advancement of computer vision technology, traditional manual methods of reading meters are increasingly being replaced by automated water meter reading technologies based on image recognition. This technology can precisely locate and ...
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