#graph neural networks
Oct 2026
Bond-Level Prediction of U-Donor Bond Lengths in Uranyl Coordination Complexes Using Machine Learning for Ligand Recognition
Abstract U-donor bond lengths in uranyl coordination complexes directly reflect metal–ligand interaction strength and provide important structural parameters for evaluating ligand recognition, selective complexation, and extraction/adsorption system design. To enable bond-level prediction, this study developed a DFT-de...
Mingyu Liu, Tongtong Sun, Tianchen Wang et al.
· Inorganic Chemistry · 0 citations