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cs.LG2026
RxnCLF: Contrastive Transformation-Aware Reaction Foundation Model for Improved Reactivity Prediction
Yiting Zheng, Cheng Fang, Anthony Donofrio +1
Reaction yield prediction remains challenging because labeled data are scarce and reaction space is both combinatorially large and sparsely populated, limiting the generalization o…
cs.LG2024
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
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…