SPIN Unprocessed July 7, 2026 ai_technology research
On the Design Space of Discrete Diffusion Online Adaptation for Molecular Optimization
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arXiv:2607.02834v1 Announce Type: new Abstract: Molecular optimization often starts from a pretrained generative model that captures a broad prior over valid molecular structures. At test time, however, the goal is not to sample from this prior, but to use a limited oracle budget to shift generation toward task-specific high-reward molecules. We study this adaptation problem for discrete diffusion models. Each online round couples several choices. The loop must decide which candidates to evaluat
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