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arXiv · 2507.16110

Expert-Guided LLM Reasoning for Battery Discovery: From AI-Driven Hypothesis to Synthesis and Characterization

Shengchao Liu·Hannan Xu·Yan Ai·Huanxin Li·Yoshua Bengio·Harry Guo
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Abstract

Large language models (LLMs) leverage chain-of-thought (CoT) techniques to tackle complex problems, representing a transformative breakthrough in artificial intelligence (AI). However, their reasoning capabilities have primarily been demonstrated in solving math and coding problems, leaving their potential for domain-specific applications-such as battery discovery-largely unexplored. Inspired by the idea that reasoning mirrors a form of guided search, we introduce ChatBattery, a novel agentic framework that integrates domain knowledge to steer LLMs toward more effective reasoning in materials design. Using ChatBattery, we successfully identify, synthesize, and characterize three novel lithium-ion battery cathode materials, which achieve practical capacity improvements of 28.8%, 25.2%, and 18.5%, respectively, over the widely used cathode material, LiNi0.8Mn0.1Co0.1O2 (NMC811). Beyond this discovery, ChatBattery paves a new path by showing a successful LLM-driven and reasoning-based platform for battery materials invention. This complete AI-driven cycle-from design to synthesis to characterization-demonstrates the transformative potential of AI-driven reasoning in revolutionizing materials discovery.

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Shengchao Liu, Hannan Xu, Yan Ai, Huanxin Li, Yoshua Bengio, Harry Guo. 2025-07-21. Expert-Guided LLM Reasoning for Battery Discovery: From AI-Driven Hypothesis to Synthesis and Characterization. https://arxiv.org/abs/2507.16110

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