Authors :
Shyamalkant K. Biswas
Volume/Issue :
Volume 11 - 2026, Issue 3 - March
Google Scholar :
https://tinyurl.com/3bpdshfn
Scribd :
https://tinyurl.com/tw6rkj32
DOI :
https://doi.org/10.38124/ijisrt/26mar158
Note : A published paper may take 4-5 working days from the publication date to appear in PlumX Metrics, Semantic Scholar, and ResearchGate.
Abstract :
Artificial Intelligence (AI) is rapidly transforming chemical sciences by enabling data-driven molecular discovery,
reaction prediction, and process optimization. Simultaneously, global sustainability challenges such as climate change, pollution,
and energy scarcity require innovative chemical solutions with minimal environmental impact. The integration of AI with
chemistry offers a powerful framework for achieving sustainable development through green molecular design, energy-efficient
catalysis, optimized industrial processes, and enhanced environmental monitoring. This review critically examines recent
advances in AI-driven chemistry and evaluates their role in promoting future sustainability, while highlighting challenges
related to data quality, interpretability, energy consumption, and ethical governance [1–5].
References :
- Yadav, S., Tripathy, P., & Shahi, S. Artificial Intelligence in Chemistry: A Transformative Review. J. Res. Appl. Sci. Biotech. (2025).
- Liu, Y., et al. Artificial intelligence in materials science and chemistry: Past, present and future trajectories. Mater. Today Chem. 49 (2025).
- Shi, Y.-F., et al. Machine Learning for Chemistry: Basics and Applications. Eng. 27(8), 70–83 (2023).
- Handoko, A. D. & Made, R. I. Artificial Intelligence and Generative Models for Materials Discovery — A Review. arXiv:2508.03278 (2025
- Bian, Y. & Xie, X.-Q. Generative Chemistry: Drug Discovery with Deep Learning Generative Models. arXiv:2008.09000 (2020).
- Segler, M. H. S., Preuss, M. & Waller, M. P. Planning chemical syntheses with deep neural networks and symbolic AI. Nature 555, 604–610 (2018).
- Alshehri, A. S., Gani, R. & You, F. Deep Learning and Knowledge-Based Methods for Computer-Aided Molecular Design. Comput. Chem. Eng. 141, 107005 (2020).
- Jha, D., Choudhary, K. et al. Enhancing materials property prediction by leveraging computational and experimental data using deep transfer learning. Nat. Commun. 10, 4963 (2019).
- Aspuru-Guzik, A., et al. Artificial intelligence and automation to power the future of chemistry. Cell Rep Phys. Sci. 5, 102049 (2024).
- Zhao, W., et al. AI-driven material discovery for energy, catalysis and sustainability. Natl Sci Rev (2024).
- Yadav, S., Chandra, H., & Tiwari, K. S. Role of artificial intelligence and data science in green and sustainable chemistry. Discov. Chem. Eng. 6, 1 (2026).
- Ahmad, T., Zhang, D., Huang, C., et al. Artificial Intelligence in Sustainable Energy Industry. J. Clean Prod. 289, 125834 (2021).
- Venkatesan, K., Sundarababu, J. & Anandan, S. S. Recent developments of green and sustainable chemistry: current trends and challenges. Green Chem. Lett. Rev. 17, 231–248 (2024).
- Campos, K. R., Coleman, P. J., & Alvarez, J. C. Deep generative models in molecular design for sustainability. Chem. Rev. (2020).
- Williams, R. T. & Williams, T. R. Environmental Science; Guiding Green Chemistry, Manufacturing, and Product Innovations. In Green Techniques for Organic Synthesis and Medicinal Chemistry (Wiley, 2021).
- Pollice, R., et al. Data-Driven Design of Sustainable Chemical Processes. Chem. Soc. Rev. (2022).
- Sánchez-Lengeling, B. & Aspuru-Guzik, A. Inverse molecular design using machine learning. Science 361, 360–365 (2018).
- Butler, K. T., et al. Machine learning for molecular and materials science. Nature 559, 547–555 (2018).
- Chen, H., Engkvist, O., et al. The rise of deep learning in drug discovery. Drug Discov. Today 23, 1241–1250 (2018).
- Goh, G. B., Hodas, N. O. & Vishnu, A. Deep learning for computational chemistry. J. Comput. Chem. 38, 1291–1307 (2017).
- Xu, Y., Wang, H., et al. AI-Empowered Catalyst Discovery: A Survey. arXiv:2502.13626 (2025).
- Noh, J., Kim, J. & Stein, H. Machine learning-guided materials design for energy. Matter 1, 1370–1384 (2019).
- Li, H., Zheng, H. et al. AI for sustainable energy materials. Nat. Energy 10, 90–100 (2025).
- Wu, J., Torresi, L., Hu, M., et al. AI-assisted materials discovery for catalysis. Science 386, 1256–1264 (2024)
- Aykol, M., Merchant, R., et al. Data-driven approaches in catalysis and materials design. NSR (2024).
- Ghafurian, T. & Maruthi, Y. AI accelerates discovery of novel photocatalysts for hydrogen production. J. Clean Energy Tech. (2024).
- Weng, D., et al. AI for renewable materials optimization. Adv. Energy Mater. (2023).
- Ramprasad, R., Batra, R., et al. Machine learning in materials informatics: recent applications and prospects. NPJ Comput. Mater. 3, 54 (2017).
- Xue, D., et al. Accelerated search for catalysts with ML-driven computational screening. Chem. Rev. (2021).
- Tran, K., Ong, S. P., et al. Materials science in the AI era. ACS Nano 13, 14129–14134 (2019).
- D. Computational Reaction Prediction & Synthesis Planning
- Schwaller, P., et al. Molecular Transformer for chemical reaction prediction. ACS Cent. Sci. 5, 1572–1583 (2019).
- Coley, C. W., et al. Prediction of organic reaction outcomes using ML. Science 365, eaax1566 (2019).
- Granda, J. M., Donina, L. et al. Controlling an organic synthesis robot with machine learning. Nature 559, 377–381 (2018).
- Aspuru-Guzik, A. & Doyle, A. G. Self-driving laboratories for materials discovery. Acc. Chem. Res. 51, 12–20 (2018).
- Narayanan, B., et al. Retrosynthesis with deep learning. Chem. Sci. 10, 3567–3573 (2019).
- Segler, M. H. & Waller, M. Neural-symbolic machine learning for retrosynthesis. Chem. Eur. J. (2017).
- Kearnes, S., et al. Molecular graph convolutions: moving beyond fingerprints. J. Comput. Aided Mol. Des. 30, 595–608 (2016).
- Schwaller, P., et al. Predicting retrosynthetic pathways using transformer models. Nat. Commun. 11, 1–10 (2020).
- Vaucher, A. C., et al. Automated extraction of chemical synthesis actions from text. Nat. Commun. 11, 1–16 (2020).
- Li, J., et al. ML for reaction condition prediction in organic chemistry. Chem. Sci. (2022).
- Zhang, J. & Zhang, B. AI in chemical process optimization for sustainability. Ind. Eng. Chem. Res. (2022).
- Biegler, L. T. Machine learning in chemical engineering: opportunities and challenges. AIChE J. (2020).
- Burton, Z., et al. ML surrogate models for large-scale chemical processes. Comput. Chem. Eng. 142, 107 (2020).
- Siirola, J. J. Process systems engineering and AI integration. Comput. Chem. Eng. (2019).
- Zang, Y., et al. Neural network-based optimization for sustainable manufacturing. J. Process Control (2021).
- Lee, J., et al. Industrial AI applications for chemical plant efficiency. Comput. Chem. Eng. (2023).
- ACS SCE Special Issue: AI for Sustainable Chemistry and Engineering. ACS Sustainable Chem. Eng. (2021).
- Campos, K. et al. ML in chemical supply chain and sustainability analyses. Chem. Eng. Sci. (2020).
- Geisler, E., Uusküla, L., et al. Ethical Artificial Intelligence in Chemical Research and Development. Sci. Eng. Ethics (2021
- McBride, M. et al. AI in life-cycle assessment for environmental impact predictions. J. Ind. Ecol. (2022).
- Rogers, D. & Hahn, M. Extended-connectivity fingerprints. J. Chem. Inf. Model. 50, 742–754 (2010).
- Tock, L., et al. AI for pollutant prediction in environmental chemistry. Environ. Sci. (2023).
- Wang, Y., et al. ML for atmospheric chemistry and climate prediction. Atmos. Chem. Phys. 19, 12345–12366 (2019).
- Ahmed, F., et al. AI in water quality modeling and monitoring. Water Res. (2021).
- Li, X., et al. AI for soil chemical hazard prediction. Sci. Total Environ. (2022).
- Zhang, H., et al. Data science in sustainability assessments. Sustainability (2020).
- Kiani, A., et al. Explainable AI for environmental decision making. Environ. Model. Softw. (2023).
- Zhou, Z., et al. Challenges in AI-driven chemistry: data quality and bias. Chem. Rev. (2022).
Artificial Intelligence (AI) is rapidly transforming chemical sciences by enabling data-driven molecular discovery,
reaction prediction, and process optimization. Simultaneously, global sustainability challenges such as climate change, pollution,
and energy scarcity require innovative chemical solutions with minimal environmental impact. The integration of AI with
chemistry offers a powerful framework for achieving sustainable development through green molecular design, energy-efficient
catalysis, optimized industrial processes, and enhanced environmental monitoring. This review critically examines recent
advances in AI-driven chemistry and evaluates their role in promoting future sustainability, while highlighting challenges
related to data quality, interpretability, energy consumption, and ethical governance [1–5].