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  • Prompt engineering of GPT-4...
    Hatakeyama-Sato, Kan; Yamane, Naoki; Igarashi, Yasuhiko; Nabae, Yuta; Hayakawa, Teruaki

    Science and technology of advanced materials. Methods, 12/2023, Letnik: 3, Številka: 1
    Journal Article

    This paper evaluates the capabilities and limitations of the Generative Pre-trained Transformer 4 (GPT-4) in chemical research. Although GPT-4 exhibits remarkable proficiencies, it is evident that the quality of input data significantly affects its performance. We explore GPT-4’s potential in chemical tasks, such as foundational chemistry knowledge, cheminformatics, data analysis, problem prediction, and proposal abilities. While the language model partially outperformed traditional methods, such as black-box optimization, it fell short against specialized algorithms, highlighting the need for their combined use. The paper shares the prompts given to GPT-4 and its responses, providing a resource for prompt engineering within the community, and concludes with a discussion on the future of chemical research using large language models.