Analyzing Learned Molecular Representations for Property Prediction

Analyzing Learned Molecular Representations for Property Prediction

© 2019 American Chemical Society. Advancements in neural machinery have led to a wide range of algorithmic solutions for molecular property prediction. Two classes of models in particular have yielded promising results: neural networks applied to computed molecular fingerprints or expert-crafted des...

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Bibliographic Details
Main Authors: Yang, Kevin, Swanson, Kyle, Jin, Wengong, Coley, Connor, Eiden, Philipp, Gao, Hua, Guzman-Perez, Angel, Hopper, Timothy, Kelley, Brian, Mathea, Miriam, Palmer, Andrew, Settels, Volker, Jaakkola, Tommi, Jensen, Klavs, Barzilay, Regina
Other Authors: Massachusetts Institute of Technology. Computer Science and Artificial Intelligence Laboratory
Format: Article
Language:English
Published: American Chemical Society (ACS) 2021
Online Access:https://hdl.handle.net/1721.1/134630

Internet

https://hdl.handle.net/1721.1/134630

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