Learning from Failure: A Physics-Driven Self-Improving Agentic Framework for Liquid Electrolyte Design

Liquid electrolytes are foundational to advanced batteries, and their formulation critically affects battery performance, safety, and lifetime. However, designing viable electrolytes remains a longstanding industrial challenge, as it requires navigating an interdependent space of discrete components and continuous concentrations under complex, often conflicting electrochemical constraints. In this work, we introduce SAGE, a Self-improving AGentic framework for Electrolyte discovery that iteratively refines its design policies through physics-driven feedback without human supervision. Central to SAGE is a principled paradigm of self-evolving autonomy, in which the agent iteratively improves through molecular dynamics evaluations and distills case-specific failure experience into actionable guidance for subsequent formulation design. Moreover, SAGE establishes an auditable discovery trajectory that documents constraint violations, retrieved evidence, hypothesis revisions, and resulting policy updates as structured knowledge, providing a reusable blueprint for tackling new scientific problems. Experiments across diverse real-world electrolyte discovery scenarios show the effectiveness of SAGE and the importance of physics-guided self-improvement for designing feasible, novel formulations.