让AI团队自我进化,自动发现新算法并解决复杂科学问题。
GRAFT-ATHENA: Self-Improving Agentic Teams for Autonomous Discovery and Evolutionary Numerical Algorithms

- 用图归约方法将复杂决策空间压缩为可学习的路径树,实现高效搜索。
- 在物理信息机器学习任务中超越人类与现有框架,成功复现1968年航天数据。
- 能自动生成正则化约束和新算法,适合科研自动化与工程求解场景。
科学发现可建模为从物理问题到数值解的序列化概率决策。当前基于大模型的智能体系统虽能自动化单项科学任务,但各问题独立处理,缺乏跨领域的方法经验积累。本文提出GRAFT-ATHENA,一个自我进化的智能体框架,通过历史问题学习并自主扩展跨领域的动作空间。GRAFT(图归约为自适应因子树)将组合决策空间映射为因子化概率树,使每个方法对应唯一路径,将参数规模从指数级降至线性。该结构继承经典贝叶斯网络思想,路径在度量空间中形成独特指纹,相似问题可相互借鉴。在标准物理信息机器学习(PIML)基准上,GRAFT-ATHENA优于人类及先前智能体基线;在实际工程中,成功从1968年报告重建阿波罗指令舱在马赫数10下的流场,并恢复剪切稀化血细胞流变学特性。系统还自主生成正则化约束,发现如具有指数收敛性的谱域PINN等新数值方法。这些成果为持续进化的自主实验室奠定基础。
原文摘要 · Abstract (English)
Scientific discovery can be modeled as a sequence of probabilistic decisions that map physical problems to numerical solutions. Recent agentic AI systems automate individual scientific tasks by orchestrating LLM-driven planners, solvers, and evaluators. Each method is a combination of methodological actions, with many viable combinations for any given problem and structural dependencies between choices. However, existing frameworks treat each problem in isolation, with no shared substrate to accumulate methodological experience across domains. Here we show that GRAFT-ATHENA, a self-improving agentic framework, learns from past problems and autonomously expands its own action space across diverse domains. GRAFT (Graph Reduction to Adaptive Factored Trees) projects combinatorial decision spaces into factored probabilistic trees in which each method is a single path, taking the parameter footprint from exponential to linear. In the lineage of classical Bayesian networks, the factorization is an $I$-map of the policy, and the resulting paths embed as unique fingerprints in a metric space whose closeness lets each new problem learn from similar past ones. On canonical physics-informed machine learning (PIML) benchmarks, GRAFT-ATHENA improves over human and prior agentic baselines, and on production solvers, it tackles complex engineering problems such as reconstructing Mach-10 flow over the Apollo Command Module from a 1968 report and recovering shear-thinning blood-cell rheology. Notably, the system grows its own knowledge substrate, autonomously proposing regularization constraints for ill-posed inverse problems and discovering new numerical methods such as a spectral PINN with exponential convergence. These results provide a foundation for autonomous laboratories that grow more capable with every problem they solve.
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