A chemically-aware validation framework for benchmarking large language models in materials synthesis planning
Abstract
We present a domain-tailored verification framework for evaluating the scientific quality of AI-generated synthesis protocols, moving beyond generic NLP benchmarks that fail to capture chemistry-specific requirements. Our approach combines two quantitative metrics: a framework score that assesses the logical coherence of the synthesis pathway, and a weighted detail score that measures the precision of reported experimental parameters. SCIENTIFIC CONTRIBUTION: This work establishes a benchmark for automated protocol generation, quantifies the gap between conceptual feasibility and parametric exactness in LLM outputs. We apply carefully curated dataset of SAC as a testbed to fine tune mainstream open source LLMs. The benchmark can be generalized to material synthesis protocols.
Fields of Study & Subjects
Machine Learning in Materials Science
Scientific Computing and Data Management
Computational Drug Discovery Methods
Publication details
- Journal / source
- Journal of Cheminformatics
- Publisher
- Springer Science and Business Media LLC
- Volume
- 18
- Issue
- 1
- Publication date
- 24 May 2026
- Language
- EN