cs.AI updates on arXiv.org 10月01日 14:00
生成AI在科学逆设计中的应用与挑战
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本文探讨了生成AI在科学逆设计中的机遇与风险,提出一种结合生成建模与主动学习的队列优先级算法,以优化复杂设计空间探索。通过实际案例,验证了该算法能显著提高高质量候选分子结构数量。

arXiv:2509.25538v1 Announce Type: cross Abstract: Generative AI poses both opportunities and risks for solving inverse design problems in the sciences. Generative tools provide the ability to expand and refine a search space autonomously, but do so at the cost of exploring low-quality regions until sufficiently fine tuned. Here, we propose a queue prioritization algorithm that combines generative modeling and active learning in the context of a distributed workflow for exploring complex design spaces. We find that incorporating an active learning model to prioritize top design candidates can prevent a generative AI workflow from expending resources on nonsensical candidates and halt potential generative model decay. For an existing generative AI workflow for discovering novel molecular structure candidates for carbon capture, our active learning approach significantly increases the number of high-quality candidates identified by the generative model. We find that, out of 1000 novel candidates, our workflow without active learning can generate an average of 281 high-performing candidates, while our proposed prioritization with active learning can generate an average 604 high-performing candidates.

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生成AI 逆设计 主动学习 分子结构 碳捕获
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