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cs.LG2026
RETRO SYNFLOW: Discrete Flow Matching for Accurate and Diverse Single-Step Retrosynthesis
Robin Yadav, Qi Yan, Guy Wolf +2
A fundamental problem in organic chemistry is identifying and predicting the series of reactions that synthesize a desired target product molecule. Due to the combinatorial nature…
cs.LG2026
Neural MJD: Neural Non-Stationary Merton Jump Diffusion for Time Series Prediction
Yuanpei Gao, Qi Yan, Yan Leng +1
While deep learning methods have achieved strong performance in time series prediction, their black-box nature and inability to explicitly model underlying stochastic processes oft…
cs.LG2025
Score Augmentation for Diffusion Models
Liang Hou, Yuan Gao, Boyuan Jiang +6
Diffusion models have achieved remarkable success in generative modeling. However, this study confirms the existence of overfitting in diffusion model training, particularly in dat…