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11/30/2022
DEL-Dock: Molecular Docking-Enabled Modeling of DNA-Encoded Libraries
DNA-Encoded Library (DEL) technology has enabled significant advances in...
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06/08/2020
Optimal Transport Graph Neural Networks
Current graph neural network (GNN) architectures naively average or sum ...
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10/21/2019
Learning to Make Generalizable and Diverse Predictions for Retrosynthesis
We propose a new model for making generalizable and diverse retrosynthet...
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05/29/2019