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Author:

Wei, Chenyang (Wei, Chenyang.) | Shi, Yutong (Shi, Yutong.) | Mu, Wenbo (Mu, Wenbo.) | Zhang, Hongyuan (Zhang, Hongyuan.) | Qin, Rui (Qin, Rui.) | Yin, Yijun (Yin, Yijun.) | Yu, Gangqiang (Yu, Gangqiang.) | Mu, Tiancheng (Mu, Tiancheng.)

Indexed by:

EI Scopus SCIE

Abstract:

This study explores the transformative role of artificial intelligence (AI) and machine learning (ML) in materials science, leveraging large language models (LLMs) such as OpenAI's ChatGPT. Focusing on (oxy)hydroxides as oxygen evolution reaction (OER) catalysts, we demonstrate how LLMs streamline data extraction, significantly reducing reliance on traditional, time-intensive methods. Using few-shot training and strategic prompting, ChatGPT achieved an extraction accuracy of approximately 0.9. The curated data set was then used to predict OER performance via the PyCaret library to evaluate various ML algorithms and a high-accuracy XGBoost regression model with accuracies above 0.9 is subsequently established. Further analysis using SHAP and Python Symbolic Regression (PySR) identified key descriptors-electrochemical double-layer capacitance, transition metal composition, support material, and d-electron count-as critical factors, consistent with established electrochemical principles. Additionally, SHAP's extreme values for Cu and Zn suggest unconventional catalytic roles, potentially linked to Cu2O-facilitated NiOOH formation and Zn-induced electronic modulation, demonstrating the power of data-driven analysis in uncovering hidden mechanisms. To enhance literature-based insights, Microsoft's GraphRAG technology was employed for in-depth chemical information retrieval. Overall, this study introduces an innovative, end-to-end ML framework powered by ChatGPT, promoting broader AI adoption in scientific research and bridging computational intelligence with experimental sciences.

Keyword:

ChatGPT oxygen evolutionreaction (oxy)hydroxides GraphRAG machine learning

Author Community:

  • [ 1 ] [Wei, Chenyang]Renmin Univ China, Sch Chem & Life Resources, Beijing 100872, Peoples R China
  • [ 2 ] [Zhang, Hongyuan]Renmin Univ China, Sch Chem & Life Resources, Beijing 100872, Peoples R China
  • [ 3 ] [Qin, Rui]Renmin Univ China, Sch Chem & Life Resources, Beijing 100872, Peoples R China
  • [ 4 ] [Yin, Yijun]Renmin Univ China, Sch Chem & Life Resources, Beijing 100872, Peoples R China
  • [ 5 ] [Mu, Tiancheng]Renmin Univ China, Sch Chem & Life Resources, Beijing 100872, Peoples R China
  • [ 6 ] [Shi, Yutong]Beijing Univ Chem Technol, Coll Informat Sci & Technol, Beijing 100029, Peoples R China
  • [ 7 ] [Mu, Wenbo]Univ Calif San Diego, Dept Comp Sci & Engn, La Jolla, CA 92093 USA
  • [ 8 ] [Yu, Gangqiang]Beijing Univ Technol, Coll Environm Sci & Engn, Beijing 100124, Peoples R China
  • [ 9 ] [Mu, Tiancheng]Henan Normal Univ, Minist Educ, Sch Chem & Chem Engn, Key Lab Green Chem Media & React, Xinxiang 453007, Henan, Peoples R China

Reprint Author's Address:

  • [Mu, Tiancheng]Renmin Univ China, Sch Chem & Life Resources, Beijing 100872, Peoples R China;;[Mu, Wenbo]Univ Calif San Diego, Dept Comp Sci & Engn, La Jolla, CA 92093 USA;;[Yu, Gangqiang]Beijing Univ Technol, Coll Environm Sci & Engn, Beijing 100124, Peoples R China;;[Mu, Tiancheng]Henan Normal Univ, Minist Educ, Sch Chem & Chem Engn, Key Lab Green Chem Media & React, Xinxiang 453007, Henan, Peoples R China

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Source :

ACS SUSTAINABLE CHEMISTRY & ENGINEERING

ISSN: 2168-0485

Year: 2025

Issue: 14

Volume: 13

Page: 5368-5380

8 . 4 0 0

JCR@2022

Cited Count:

WoS CC Cited Count:

SCOPUS Cited Count:

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 5

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