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cs.LG2026
NoiseRater: Meta-Learned Noise Valuation for Diffusion Model Training
Fang Wu, Haokai Zhao, Da Xing +18
Training a diffusion model involves two sources of randomness for each data sample: the timestep and the Gaussian noise realization. The timestep has been studied extensively throu…
cs.LG2026
Proteo-R1: Reasoning Foundation Models for De Novo Protein Design
Fang Wu, Weihao Xuan, Heli Qi +26
Deep learning in de novo protein design has achieved atomic-level fidelity. However, existing models remain largely non-deliberative: they directly synthesize molecular geometries…
cs.LG2025
FragmentGPT: A Unified GPT Model for Fragment Growing, Linking, and Merging in Molecular Design
Xuefeng Liu, Songhao Jiang, Qinan Huang +5
Fragment-Based Drug Discovery (FBDD) is a popular approach in early drug development, but designing effective linkers to combine disconnected molecular fragments into chemically an…