الملخص
Despite the promise of Large Language Models (LLMs) in computational chemistry, rigorous combinatorial chemistry problems remain difficult because they require quantitatively constrained molecular modification, candidate validation, and systematic revision after failed attempts. Existing tool-augmented chemical agents demonstrate useful planning and tool use, but they rarely provide a unified loop for property-driven molecular optimization and workflow-level composition. To bridge this gap, we propose Tool-Grounded Multi-Agent Reasoning for Compositional Chemical Problem Solving (TMCS), a step-by-step multi-agent framework that formalizes chemical problem solving as an interpretable, tool-augmented workflow. At the task level, specialized agents leverage external tools, few-shot trajectory memory, and structured reflection to iteratively refine solutions. At the workflow level, TMCS chains generation, understanding, editing, description, and optimization into a closed-loop pipeline. Evaluations across multiple chemical tasks demonstrate that TMCS consistently enhances chemical reasoning across both open- and closed-source base models, achieving state-of-the-art performance.
الكلمات المفتاحية
الموضوع
بيانات النشر
- المجلة
- غير متاح
- وصول مفتوح
- وصول مفتوح أخضر
اقتبس هذه المقالة
APA 7
Wang, S., Jin, J., Cheng, Y., Chen, Y., Luo, W., Xie, Y., & Zhang, Z. (2026). TMCS: Tool-Grounded Multi-Agent Reasoning for Compositional Chemical Problem Solving. https://omanscience.com/ar/articles/tmcs-tool-grounded-multi-agent-reasoning-for-compositional-chemical-problem-solving
MLA 9
Wang, Shengqin, et al. "TMCS: Tool-Grounded Multi-Agent Reasoning for Compositional Chemical Problem Solving." https://omanscience.com/ar/articles/tmcs-tool-grounded-multi-agent-reasoning-for-compositional-chemical-problem-solving.
شيكاغو (المؤلف–التاريخ)
Wang, Shengqin, Jie Jin, Yu Cheng, Yihang Chen, Weilin Luo, Yuan Xie, and Zhizhong Zhang. 2026. "TMCS: Tool-Grounded Multi-Agent Reasoning for Compositional Chemical Problem Solving." https://omanscience.com/ar/articles/tmcs-tool-grounded-multi-agent-reasoning-for-compositional-chemical-problem-solving.
هارفارد
Wang, S., Jin, J., Cheng, Y., Chen, Y., Luo, W., Xie, Y. and Zhang, Z. (2026) 'TMCS: Tool-Grounded Multi-Agent Reasoning for Compositional Chemical Problem Solving', Available at: https://omanscience.com/ar/articles/tmcs-tool-grounded-multi-agent-reasoning-for-compositional-chemical-problem-solving.
فانكوفر
Wang S, Jin J, Cheng Y, Chen Y, Luo W, Xie Y, et al. TMCS: Tool-Grounded Multi-Agent Reasoning for Compositional Chemical Problem Solving. https://omanscience.com/ar/articles/tmcs-tool-grounded-multi-agent-reasoning-for-compositional-chemical-problem-solving
IEEE
S. Wang, J. Jin, Y. Cheng, Y. Chen, W. Luo, Y. Xie, and Z. Zhang, "TMCS: Tool-Grounded Multi-Agent Reasoning for Compositional Chemical Problem Solving," https://omanscience.com/ar/articles/tmcs-tool-grounded-multi-agent-reasoning-for-compositional-chemical-problem-solving.