Hyperparameter optimization and neural architecture search algorithms for graph Neural Networks in cheminformatics - Ebadi, Ali; Kaur, Manpreet; Liu, Qian (Computational materials science, 2025)
Keywords: Cheminformatics; Deep learning (DL); Graph neural networks (GNN); Hyperparameter optimization (HPO); Machine learning (ML); Neural architecture search (NAS); Machine learning (ML); Cheminformatics; Neural architecture search (NAS); Deep learning (DL); Hyperparameter optimization (HPO); Graph neural networks (GNN)