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Integrating Chemistry Knowledge in Large Language Models via Prompt Engineering

2024/04/22 by Hongxuan Liu, Liu, Hongxuan, Haoyu Yin +5 · 3 citations
Biochemistry, Genetics and Molecular Biology · Computer Science · #Artificial Intelligence (cs.AI) #Biomedical Text Mining and Ontologies #Computation and Language (cs.CL) #FOS: Computer and information sciences #Natural Language Processing Techniques #Topic Modeling

paper · pdf · doi:10.48550/arxiv.2404.14467

openalex publication_date 2024/04/22 · openalex created_date 2024/04/26 · openalex updated_date 2026/07/28

Abstract

This paper presents a study on the integration of domain-specific knowledge in prompt engineering to enhance the performance of large language models (LLMs) in scientific domains. A benchmark dataset is curated to encapsulate the intricate physical-chemical properties of small molecules, their drugability for pharmacology, alongside the functional attributes of enzymes and crystal materials, underscoring the relevance and applicability across biological and chemical domains.The proposed domain-knowledge embedded prompt engineering method outperforms traditional prompt engineering strategies on various metrics, including capability, accuracy, F1 score, and hallucination drop. The effectiveness of the method is demonstrated through case studies on complex materials including the MacMillan catalyst, paclitaxel, and lithium cobalt oxide. The results suggest that domain-knowledge prompts can guide LLMs to generate more accurate and relevant responses, highlighting the potential of LLMs as powerful tools for scientific discovery and innovation when equipped with domain-specific prompts. The study also discusses limitations and future directions for domain-specific prompt engineering development.

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