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cs.LG2025
MCCE: A Framework for Multi-LLM Collaborative Search in Discrete Spaces with Similarity-Filtered Preference Learning
Nian Ran, Zhongzheng Li, Yue Wang +5
Multi-objective discrete optimization problems, such as molecular design, pose significant challenges due to their vast and unstructured combinatorial spaces. Traditional evolution…
physics.chem-ph2025
Revisiting Sampling Strategies for Molecular Generation
Yuyan Ni, Shikun Feng, Wei-Ying Ma +2
Sampling strategies in diffusion models are critical to molecular generation yet remain relatively underexplored. In this work, we investigate a broad spectrum of sampling methods…
cs.LG2025
Straight-Line Diffusion Model for Efficient 3D Molecular Generation
Yuyan Ni, Shikun Feng, Haohan Chi +5
Diffusion-based models have shown great promise in molecular generation but often require a large number of sampling steps to generate valid samples. In this paper, we introduce a…