Molecular Graph Representation Learning and Generation for Drug Discovery
Machine learning methods have been widely pervasive in the domain of drug discovery, enabling more powerful and efficient models. Before deep models, modeling molecules was largely driven by expert knowledge; and to represent the complexities of the molecular landscape, these hand-engineered rules p...
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| Format: | Thesis |
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Massachusetts Institute of Technology
2022
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| Online Access: | https://hdl.handle.net/1721.1/143362 |