KIST Library Institutional Repository

Advancing chemical safety prediction: an integrated GNN framework with DFT-augmented cyclic compound solution

Authors

Lee, Seul; Lee, Jooyeon; Yoon, Unghwi; Koo, Jahyun; Yoon, Young Wook; Cho, Yoonjae; Hwang, Seung-Ryul; Jeong, Keunhong

Issue Date

2026-01

Publisher

BMC

Citation

Journal of Cheminformatics, v.18

Keywords

LIQUID; CORRELATED MOLECULAR CALCULATIONS; GAUSSIAN-BASIS SETS; SOLID-PHASE HEATS; VAPOR-PRESSURE; APPROXIMATION; BENCHMARK; Density functional theory (DFT); Real-time prediction system; Data augmentation; Graph neural networks (GNN); Chemical safety prediction

ISSN

1758-2946

URI

https://pubs.kist.re.kr/handle/201004/154374

DOI

10.1186/s13321-026-01151-3

Appears in Collections:

KIST Article > 2026

Export

RIS (EndNote)

XLS (Excel)

XML