Cover
Volume 7, Special Issue 4 (2026)

Published: August 25, 2026

Pages: 284-292

Research Article

The role of artificial intelligence techniques in discovering inorganic nanomaterials for achieving sustainable development

Abstract

This paper reviews the growing role of AI in accelerating the discovery and design of inorganic nanomaterials for sustainable development through a six-stage pipeline: Data → AI → Prediction → Design → Fabrication → Application. Using a critical-analytical approach supported by quantitative metrics (99.99% correlation for TiO₂ band gap, screening of >10 million oxides, >2 compounds/day at A-Lab), it systematically compares ML, DL, and GNN techniques, alongside DFT-based high-throughput screening, inverse design, active learning, and self-driving laboratories. Based on 30 peer-reviewed references (2013–2026) selected using PRISMA guidelines from Scopus, Web of Science, and Google Scholar.

References

  1. Kevin T. Butler et al., 'Machine Learning for Molecular and Materials Science,' Nature 559 (2018): 547-555.
  2. Anubhav Jain et al., 'The Materials Project: A Materials Genome Approach,' APL Materials 1 (2013): 011002.
  3. Tian Lookman et al., 'Materials Informatics: Emergence to Autonomous Discovery,' Advanced Materials (2026): e2515941.
  4. Kamal Choudhary and Brian DeCost, 'Atomistic Line Graph Neural Network,' npj Computational Materials 7 (2021): 185.
  5. Babak Bagheri Mendes et al., 'Large-Scale ML Analysis of Inorganic Nanoparticles in Cancer Research,' Nature Nanotechnology 19 (2024): 867-878.
  6. Cheng Han et al., 'Intelligent Systems for Inorganic Nanomaterial Synthesis,' Nanomaterials 15 (2025): 631.
  7. Tao Isazawa and J.M. Cole, 'Automated Construction of a Photocatalysis Dataset,' Scientific Data 10 (2023): 651.
  8. Hasnain Masood et al., 'Machine Learning for Accelerated Discovery of Solar Photocatalysts,' ACS Catalysis 9 (2019): 11774-11787.
  9. David D. K. Wayo et al., 'DFT and Hybrid Classical-Quantum ML Integration,' Reviews in Chemical Engineering 41 (2025): 741-774.
  10. Seiji Uchida et al., 'Metal-Ion-Doped Sn3O4 for Visible-Light-Active Photocatalysis,' JACS 148 (2026): 6036-6044.
  11. Muqing Zhong et al., 'Accelerated Discovery of CO2 Electrocatalysts Using Active ML,' Nature 581 (2020): 178-183.
  12. Da Hee Mok et al., 'Data-Driven Discovery of Electrocatalysts for CO2 Reduction,' Nature Communications 14 (2023): 7303.
  13. Ryo Miyazaki et al., 'Materials Genes of CO2 Hydrogenation on Cobalt Catalysts,' JACS 146 (2024): 5433-5444.
  14. Ignatius A. Moses et al., 'ML Screening of Metal-Ion Battery Electrode Materials,' ACS Applied Materials 13 (2021): 53355-53366.
  15. Ignatius A. Moses et al., 'Accelerating Discovery of Battery Electrode Materials,' Journal of Power Sources 546 (2022): 231977.
  16. Minting Ng et al., 'Machine Learning-Inspired Battery Material Innovation,' Energy Advances 2 (2023): 449-464.
  17. Hao Mai et al., 'Machine Learning for Electrocatalyst and Photocatalyst Design,' Chemical Reviews 122 (2022): 13478-13515.
  18. Lei Guo et al., 'ML-Based Prediction of Heavy Metal Adsorption Capacity of Bentonite,' Sci. Total Environment 926 (2024): 171986.
  19. Min Huang et al., 'Comprehensive ML Strategy for High-Performance Photoanode Catalysts,' J. Materials Chemistry A 11 (2023): 21619-21627.
  20. Yiran Zhang and Xinglong Xu, 'Machine Learning Band Gaps of Doped-TiO2 Photocatalysts,' ACS Omega 5 (2020): 15344-15352.
  21. Imam Salahshoori et al., 'ML Models for Prediction of Pesticide Photodegradation by ZnO-Based Photocatalysts,' Chemosphere 350 (2024): 141010.
  22. Jianwei Wang et al., 'ML-Assisted Large-Area Preparation of MoS2 Materials,' Nanomaterials 13 (2023): 2283.
  23. Nils J. Szymanski et al., 'Autonomous Laboratory for Accelerated Synthesis of Novel Materials,' Nature 624 (2023): 86-91.
  24. Tao Gao et al., 'ML-Driven Nanoscale Synthesis for Electrocatalytic Performance,' Advanced Materials (2025): e2508263.
  25. Savannah Jyakhwo et al., 'ML Reinforced Genetic Algorithm for Discovery of Selectively Cytotoxic Nanoparticles,' Small 20 (2024): 2305375.
  26. Paul Raccuglia et al., 'Machine-Learning-Assisted Materials Discovery Using Failed Experiments,' Nature 533 (2016): 73-76.
  27. Alejandro del Bosque et al., 'Machine Learning for Nanomaterial Discovery and Design,' ML and Knowledge Extraction 8 (2026): 10.
  28. Tian Xie and Jeffrey C. Grossman, 'Crystal Graph Convolutional Neural Networks,' Physical Review Letters 120 (2018): 145301.
  29. Shyue Ping Ong et al., 'Python Materials Genomics (pymatgen),' Computational Materials Science 68 (2013): 314-319.
  30. Chi Chen et al., 'Universal Graph Deep Learning Interatomic Potential for the Periodic Table,' Nature Computational Science 2 (2022): 718-728.