Deep contrastive learning of molecular conformation for efficient property prediction
Author:
Publisher
Springer Science and Business Media LLC
Subject
Computer Networks and Communications,Computer Science Applications,Computer Science (miscellaneous)
Link
https://www.nature.com/articles/s43588-023-00560-w.pdf
Reference53 articles.
1. Olivecrona, M., Blaschke, T., Engkvist, O. & Chen, H. Molecular de-novo design through deep reinforcement learning. J. Cheminform. 9, 48 (2017).
2. Jeon, W. & Kim, D. Autonomous molecule generation using reinforcement learning and docking to develop potential novel inhibitors. Sci. Rep. 10, 22104 (2020).
3. Reker, D. & Schneider, G. Active-learning strategies in computer-assisted drug discovery. Drug Discov. Today 20, 458–465 (2015).
4. De Cao, N. & Kipf, T. MolGAN: an implicit generative model for small molecular graphs. Preprint at arXiv https://doi.org/10.48550/arXiv.1805.11973 (2018).
5. Guo, M. et al. Data-efficient graph grammar learning for molecular generation. Preprint at arXiv https://doi.org/10.48550/arXiv.2203.08031 (2022).
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