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08/30/2023
RetroBridge: Modeling Retrosynthesis with Markov Bridges
Retrosynthesis planning is a fundamental challenge in chemistry which ai...
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05/04/2023
Are VAEs Bad at Reconstructing Molecular Graphs?
Many contemporary generative models of molecules are variational auto-en...
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01/31/2023
Retrosynthetic Planning with Dual Value Networks
Retrosynthesis, which aims to find a route to synthesize a target molecu...
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11/26/2020
Molecular representation learning with language models and domain-relevant auxiliary tasks
We apply a Transformer architecture, specifically BERT, to learn flexibl...
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01/31/2017