KnowEvo: Knowledge Evolution for Protein Optimization

원문 초록

Large language models (LLMs) have shown promise in scientific discovery, yet systematically accumulating and refining reusable scientific knowledge remains challenging. Existing approaches primarily improve LLM-based problem solving through parameter optimization or feedback-driven refinement of prompts, programs, and solution trajectories, leaving acquired expertise either embedded in model weights or scattered across iterative problem-solving processes. As a result,knowledge is difficult to systematically inspect, evaluate, and refine. We propose KnowEvo, a framework that treats externalized knowledge itself as the optimization target. Our key insight is that scientific knowledge is inherently modular: multiple interacting mechanisms jointly determine the design outcomes. This makes knowledge evolution fundamentally challenging, as improvements cannot be attributed to individual components in isolation. To address this, KnowEvo represents knowledge as executable expertise blocks and organizes their refinements into strategy mutation trees, enabling structured exploration over a combinatorial knowledge space. The framework combines a Thompson-style forward allocation strategy that adaptively distributes evaluation budgets across strategy variants with a backward revision process, in which a code agent operates in an isolated sandbox to translate rollout evidence into localized program updates. This design enables persistent accumulation, evaluation, and refinement of mechanistic expertise across iterative experimentation. We evaluate KnowEvo on protein optimization tasks including stability and solubility. Results show that knowledge evolution consistently improves over initial strategy blocks and outperforms monolithic program evolution and prior LLM-guided evolution baselines across metrics such as pass@k, MRR, MAP,and NDCG@5. Code is available at https://github.com/recynie/KnowEvo.