828 citations · 1.7k across the 17 of their papers we have counts for
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cs.LG2017★ 191 cited
Predicting Organic Reaction Outcomes with Weisfeiler-Lehman Network
Wengong Jin, Connor W. Coley, Regina Barzilay +1
The prediction of organic reaction outcomes is a fundamental problem in computational chemistry. Since a reaction may involve hundreds of atoms, fully exploring the space of possib…
cs.NE2017★ 22 cited
Deriving Neural Architectures from Sequence and Graph Kernels
Tao Lei, Wengong Jin, Regina Barzilay +1
The design of neural architectures for structured objects is typically guided by experimental insights rather than a formal process. In this work, we appeal to kernels over combina…