Journal of cheminformatics
Advancing chemical safety prediction: an integrated GNN framework with DFT-augmented cyclic compound solution.
Seul Lee, Jooyeon Lee, Unghwi Yoon, Jahyun Koo, Young Wook Yoon, Yoonjae Cho, Seung-Ryul Hwang, Keunhong Jeong
Published: 202610.1186/s13321-026-01151-3
Abstract
The rapid proliferation of chemical substances presents significant challenges in assessing their safety-critical physicochemical properties. This study presents an integrated approach using Graph Neural Networks (GNNs) to predict three crucial prope…
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