← 研踪 PaperTrailarXiv:2602.07543 · v4
MSP-LLM: A Structured Large Language Model Framework for Inorganic Material Synthesis Planning
首次提交 2026-02-07 21:37
版本更新 2026-11-02 19:47
雷达观测 2026-11-04 23:42
摘要
Material synthesis planning (MSP) remains a fundamental and underexplored bottleneck in AI-driven materials discovery, as it requires not only identifying suitable precursor materials but also designing coherent sequences of synthesis operations to realize a target material. Although several AI-based approaches have been proposed to address isolated subtasks of MSP, a methodology for solving the entire MSP task has yet to be established. We propose MSP-LLM, a structured LLM-based framework that formulates MSP as a two-stage process composed of two constituent subproblems: precursor prediction (PP) and synthesis operation prediction (SOP). Our approach introduces a discrete material class as an intermediate decision variable that organizes both tasks into a chemically consistent decision chain. For SOP, we further incorporate hierarchical precursor types as synthesis-relevant inductive biases and employ precursor constraint factorization that preserves precursor-related information in the autoregressive decoding state. Extensive experiments show that MSP-LLM consistently outperforms existing methods on both PP and SOP, as well as on the MSP task, demonstrating an effective and scalable framework with practical potential for autonomous MSP.
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v4 · 2026-11-02 19:47 · 最新观测版本
MSP-LLM: A Structured Large Language Model Framework for Inorganic Material Synthesis Planning
Material synthesis planning (MSP) remains a fundamental and underexplored bottleneck in AI-driven materials discovery, as it requires not only identifying suitable precursor materials but also designing coherent sequences of synthesis operations to realize a target material. Although several AI-based approaches have been proposed to address isolated subtasks of MSP, a methodology for solving the entire MSP task has yet to be established. We propose MSP-LLM, a structured LLM-based framework that formulates MSP as a two-stage process composed of two constituent subproblems: precursor prediction (PP) and synthesis operation prediction (SOP). Our approach introduces a discrete material class as an intermediate decision variable that organizes both tasks into a chemically consistent decision chain. For SOP, we further incorporate hierarchical precursor types as synthesis-relevant inductive biases and employ precursor constraint factorization that preserves precursor-related information in the autoregressive decoding state. Extensive experiments show that MSP-LLM consistently outperforms existing methods on both PP and SOP, as well as on the MSP task, demonstrating an effective and scalable framework with practical potential for autonomous MSP.
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