Machine Learning in Thermochemistry: Unleashing Predictive Modelling for Enhanced Understanding of Chemical Systems


  • Humphrey Sam Samuel Federal University Wukari, Taraba State
  • Emmanuel Edet Etim Federal University Wukari, Taraba State
  • John Paul Shinggu Federal University Wukari, Taraba State
  • Bulus Bako Federal University Wukari, Taraba State


Machine learning, thermochemistry, artificial intelligence


Communication in Physical Sciences, 2024, 11(1): 47-75

Authors: Humphrey Sam Samuel, Emmanuel Edet Etim*, John Paul Shinggu. Bulus Bako

Received: 23 December  2023/Accepted: 18 March 2024

Machine Learning (ML) has become a game-changing tool in many scientific sectors, altering research and spurring progress in a wide range of fields. The incorporation of ML approaches has created new predictive modelling opportunities in the context of thermochemistry, enabling more accurate and efficient prediction of the thermodynamic parameters of chemical systems. The article emphasizes the use of machine learning techniques in thermochemistry, highlighting the potential advantages and difficulties encountered in this quickly expanding field. The application of these algorithms helps in the prediction of fundamental thermodynamic quantities, including enthalpy, entropy, heat capacity, and free energy, allowing researchers to learn more about the energetics of chemical reactions and the stability of intricate molecular systems. The article also discusses openness, accountability, and the appropriate use of these formidable tools to ensure scientific integrity and prevent potential biases. These issues are related to the ethical problems linked with the application of ML in thermochemistry. As a result of the application of machine learning to thermochemistry research, a new era of predictive modelling has begun, offering a variety of opportunities to understand the intricate workings of chemical systems. ML provides enormous promise for expediting scientific discovery and improving our comprehension of thermodynamics in chemistry by eliminating obstacles and incorporating moral principles.


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Author Biographies

Humphrey Sam Samuel , Federal University Wukari, Taraba State

Department of Chemical Sciences

Emmanuel Edet Etim, Federal University Wukari, Taraba State

Department of Chemical Sciences

John Paul Shinggu, Federal University Wukari, Taraba State

Department of Chemical Sciences

Bulus Bako, Federal University Wukari, Taraba State

Department of Chemical Sciences


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