MARS: Markov Molecular Sampling for Multi-objective Drug DiscoveryInternational Conference on Learning Representations (ICLR), 2021 |
Learning to Extend Molecular Scaffolds with Structural MotifsInternational Conference on Learning Representations (ICLR), 2021 |
A Systematic Survey on Deep Generative Models for Graph GenerationIEEE Transactions on Pattern Analysis and Machine Intelligence (TPAMI), 2020 |
DeepScaffold: a comprehensive tool for scaffold-based de novo drug
discovery using deep learningJournal of Chemical Information and Modeling (JCIM), 2019 |