Probing the properties of molecules and complex materials using machine learning

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The application of machine learning to predicting the properties of small and large discrete (single) molecules and complex materials (polymeric, extended or mixtures of molecules) has been increasing exponentially over the past few decades. Unlike physics-based and rule-based computational systems, machine learning algorithms can learn complex relationships between physicochemical and process parameters and their useful properties for an extremely diverse range of molecular entities. Both the breadth of machine learning methods and the range of physical, chemical, materials, biological, medical and many other application areas have increased markedly in the past decade. This Account summarises three decades of research into improved cheminformatics and machine learning methods and their application to drug design, regenerative medicine, biomaterials, porous and 2D materials, catalysts, biomarkers, surface science, physicochemical and phase properties, nanomaterials, electrical and optical properties, corrosion and battery research.

Original languageEnglish
Article numberCH22138
Number of pages17
JournalAustralian Journal of Chemistry
Issue number11
Publication statusPublished - 13 Sep 2022


  • 2D materials
  • artificial intelligence
  • batteries
  • Bayesian methods
  • biomaterials
  • catalysts
  • complex systems
  • computational molecular design
  • drug design
  • machine learning
  • nanomaterials
  • organic photovoltaic (OPV) devices
  • porous materials
  • quantitative structure-activity relationships (QSAR)
  • regenerative medicine
  • science

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