Tairan Wang

Tairan Wang

📝 Publications

(* denotes equal contribution)

📚 LLM for chemistry

  • submitted to AAAI 2024 ScholarChemQA: Unveiling the Power of Language Models in Chemical Research Question Answering, Xiuying Chen*, Tairan Wang*, Jurgen Schmidhuber, et al.
  • To be submitted Catalysis-Specific Large Language Model (ChemLLM): Information Retrieval for Catalyst Evaluation, Catalyst Recommendation and the Design of High Sintering-Resistance Nanocatalyst, Tairan Wang, Weixue Li.
  • Ongoing Data Extraction and Multitask Machine Learning in Electrolysis Catalyst Design, Tairan Wang, Mani Sarathy.
  • Ongoing Electrolyte Design for Sodium Batteries Using Text Mining and Deep Learning, Tairan Wang, Yunpei Zhu.
  • Ongoing Mapping the Chemical Reaction Space with Natural Language Processing and Reaction Graph for Combustion Modeling, Tairan Wang, Mani Sarathy.

🧑‍🎨 Machine learning prediction

  • Nat. Catal. Under review Interpretable Machine Learning for Derivable Equation Discovery of Metal-Support Interaction in Nanocatalysts, Tairan Wang, Sulei Hu, et al.
  • Fuel Under review Transfer Learning and Graph Neural Network Approach to Multitarget Temperature-Dependent Thermochemistry Prediction, Tairan Wang*, Sirio Brunialti*, et al.
  • J. Am. Chem. Soc. 2022 Quantitatively Determining Surface–Adsorbate Properties from Vibrational Spectroscopy with Interpretable Machine Learning, Xijun Wang, Shuang Jiang, Wei Hu, Tairan Wang, et al.
  • Chin. J. of Chem. Phys. 2020 Machine-learning Adsorption on Binary Alloy Surfaces for Catalyst Screening, Tairan Wang, et al.
  • J. Uni. Sci. Tech. Chin. 2020 AI-based Descriptor for Predicting Alloy Formation Energys, Jiancong Li*, Tairan Wang*, et al.

🎙 Computational reaction mechanism

  • Combus. Flame 2023 Computational Thermochemistry of Oxygenated Polycyclic Aromatic Hydrocarbons and Relevant Radicals, Tairan Wang, Yalamanchi Kiran, et al.
  • Proc. Combust. Inst. To be submitted Hydrogen Abstraction Kinetics in Low-Temperature Combustion: A Theoretical Study of 2-methylhexane + OH and 2,4-dimethylpentane + OH Reactions, Tairan Wang*, Myriam Belmekki*, et al.
  • J. Phys. Chem. A. To be submitted Multi-structural Torsional Variational Transition State Theory Analysis of Hydrogen Abstraction Kinetics between n-heptane and Hydroxide Radicals, Myriam Belmekki*, Tairan Wang*, et al.
  • Appl. Energy Combust. Sci. 2022 Large-Scale Thermochemistry Calculations for Combustion Models, Yalamanchi Kiran, Yang Li, Tairan Wang, et al.
  • Combus. Flame 2022 Accurate Thermochemistry Prediction of Extensive Polycyclic Aromatic Hydrocarbons (PAHs) and Relevant Radicals, Yang Li*, Tairan Wang*, et al.

📒 Theoretical catalysis

  • Science To be submitted Structural Dynamics of Interface-Confined Ferrous Centers for Catalytic Oxidation, Yangsheng Li*, Tairan Wang*, Chuwei Zhu, Weixue Li, Fan Yang, Xinhe Bao.
  • Appl. Catal. B 2023 Insight into Oxygen Vacancies of PMoA-TiO2 Catalyst on Deep Oxidative Desulfurization of Fuel Oil and Molecular Characterization of Sulfur Compounds, Jiyuan Fan*, Tairan Wang*, et al.
  • Sep. Purif. Technol. 2023 Oxidative Desulfurization of Fuel Oil and Molecular Characterization of the Sulfone Compound Distribution in the Different Extractants, J Fan, HA Khan, Tairan Wang, et al.