Monte Carlo Thought Search: Large Language Model Querying for Complex Scientific Reasoning in Catalyst Design
Henry Sprueill,
Carl Edwards,
Mariefel Olarte
et al.
Abstract:Discovering novel catalysts requires complex reasoning involving multiple chemical properties and resultant trade-offs, leading to a combinatorial growth in the search space. While large language models (LLM) have demonstrated novel capabilities for chemistry through complex instruction following capabilities and high quality reasoning, a goal-driven combinatorial search using LLMs has not been explored in detail. In this work, we present a Monte Carlo Tree Search-based approach that improves beyond state-of-t… Show more
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