52 citations · 97 across the 4 of their papers we have counts for
4 papers
DEL-Dock: Molecular Docking-Enabled Modeling of DNA-Encoded Libraries
Kirill Shmilovich, Benson Chen, Theofanis Karaletsos +1
DNA-Encoded Library (DEL) technology has enabled significant advances in hit identification by enabling efficient testing of combinatorially-generated molecular libraries. DEL scre…
Optimal Transport Graph Neural Networks
Benson Chen, Gary Bécigneul, Octavian-Eugen Ganea +2
Current graph neural network (GNN) architectures naively average or sum node embeddings into an aggregated graph representation -- potentially losing structural or semantic informa…
Learning to Make Generalizable and Diverse Predictions for Retrosynthesis
Benson Chen, Tianxiao Shen, Tommi S. Jaakkola +1
We propose a new model for making generalizable and diverse retrosynthetic reaction predictions. Given a target compound, the task is to predict the likely chemical reactants to pr…
Path-Augmented Graph Transformer Network
Benson Chen, Regina Barzilay, Tommi Jaakkola
Much of the recent work on learning molecular representations has been based on Graph Convolution Networks (GCN). These models rely on local aggregation operations and can therefor…