Analyzing Learned Molecular Representations for Property Prediction

[Image: see text] 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 descriptors and gra...

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Vydáno v:J Chem Inf Model
Hlavní autoři: 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
Médium: Artigo
Jazyk:Inglês
Vydáno: American Chemical Society 2019
On-line přístup:https://ncbi.nlm.nih.gov/pmc/articles/PMC6727618/
https://ncbi.nlm.nih.gov/pubmed/31361484
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jcim.9b00237
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