828 citations · 1.7k across the 17 of their papers we have counts for
4 papers · 1 filter
Hierarchical Graph-to-Graph Translation for Molecules
Wengong Jin, Regina Barzilay, Tommi Jaakkola
The problem of accelerating drug discovery relies heavily on automatic tools to optimize precursor molecules to afford them with better biochemical properties. Our work in this pap…
Analyzing Learned Molecular Representations for Property Prediction
Kevin Yang, Kyle Swanson, Wengong Jin +12
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 res…
Functional Transparency for Structured Data: a Game-Theoretic Approach
Guang-He Lee, Wengong Jin, David Alvarez-Melis +1
We provide a new approach to training neural models to exhibit transparency in a well-defined, functional manner. Our approach naturally operates over structured data and tailors t…
Learning Multimodal Graph-to-Graph Translation for Molecular Optimization
Wengong Jin, Kevin Yang, Regina Barzilay +1
We view molecular optimization as a graph-to-graph translation problem. The goal is to learn to map from one molecular graph to another with better properties based on an available…