11 citations · 13 across the 3 of their papers we have counts for
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cs.LG2026
Project Ariadne: Prompt-Conditioned Route Generation for Synthesis Planning
Anton Morgunov, Victor S. Batista
Retrosynthetic planning seeks to connect a target molecule to commercially available starting materials through a multistep route. Classical planners construct such routes by itera…
cs.LG2024★ 11 cited
DirectMultiStep: Direct Route Generation for Multistep Retrosynthesis
Yu Shee, Anton Morgunov, Haote Li +1
Traditional computer-aided synthesis planning (CASP) methods rely on iterative single-step predictions, leading to exponential search space growth that limits efficiency and scalab…
cs.LG2023★ 2 cited
Kernel-Elastic Autoencoder for Molecular Design
Haote Li, Yu Shee, Brandon Allen +2
We introduce the Kernel-Elastic Autoencoder (KAE), a self-supervised generative model based on the transformer architecture with enhanced performance for molecular design. KAE is f…