Sage-Taiyi: A Metacognitive Architecture for Scientific Discovery

Weida Wang, Benteng Chen, Yigeng Jiang, Shuchen Pu, Weiping Shen +85

We introduce Sage-Taiyi, a metacognition-inspired architecture that uses accumulated scientific understanding to guide what to investigate next and how to investigate it. Through explicit monitoring and control, the system revises its understanding of evidence, assumptions, and unresolved questions, then uses these assessments to adapt research targets and select reusable reasoning methods. On Taiyi-Bench, an AI co-scientist ideation benchmark comprising 265 tasks from 50 papers across ten disciplines, Sage-Taiyi ranks first on all eight metrics of historical rediscovery and open-ended ideation, achieving an Overall score of 54.0 compared with 47.9 for the strongest baseline, AI Scientist-v2. It also performs well on two external scientific ideation benchmarks. Five expert-guided collaborations further connect its proposals to experimental and computational validation across chemistry, materials science, and engineering. In chemistry, reaction-condition optimization raises the yield of cobalt-catalyzed carbonylation from trace amounts to 84% and photocatalytic allylic amination from 13% to 69%. These results support metacognitive regulation as an approach to scientific ideation…