Graph networks for molecular design - Mercado, Rocío; Rastemo, Tobias; Lindelöf, Edvard; Klambauer, Günter; Engkvist, Ola; Chen, Hongming; Jannik Bjerrum, Esben (Machine learning: science and technology, 2021)
Keywords: Artificial neural networks; Chemical bonds; Computer architecture; Deep generative models; Drug discovery; Graph neural networks; Machine learning; Model testing; Molecular design; Neural networks