154 citations · 154 across the 1 of their papers we have counts for
3 papers
cs.LG2020
Uncertainty Quantification Using Neural Networks for Molecular Property Prediction
Lior Hirschfeld, Kyle Swanson, Kevin Yang +2
Uncertainty quantification (UQ) is an important component of molecular property prediction, particularly for drug discovery applications where model predictions direct experimental…
cs.LG2019
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…
cs.LG2019★ 154 cited
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…