A chemically-aware validation framework for benchmarking large language models in materials synthesis planning

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Authors: Aobo Zhang
Cited by: 1
References: 22

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