Safe and sustainable by design with ML/AI: A transformative approach to advancing nanotechnology

Nanotechnology is revolutionizing different sectors such as medicine, energy, defence, and environmental science by enabling the development of materials and technologies with exceptional precision and efficiency. From advanced drug delivery systems to clean energy solutions, the applications of nanotechnology are diverse and transformative. However, these innovations are accompanied by complex challenges regarding safety and sustainability for both the nanoscale materials themselves and for the products containing them. The growing complexity of engineered nanomaterials calls for proactive strategies to mitigate potential risks while maintaining their functional benefits. The "Safe and Sustainable by Design" (SSbD) concept addresses these challenges by embedding safety measures and sustainability considerations into the earliest stages of material development. Advances in machine learning (ML) and artificial intelligence (AI) have further enhanced the effectiveness of SSbD by providing predictive modelling, risk assessment, decision-making tools, and the ability to computationally screen candidate materials before producing them. This perspective article highlights how ML and AI are driving the evolution of SSbD in nanotechnology, focussing on predictive toxicology, materials informatics, lifecycle analysis, and the pivotal role of digital twins. It also explores current challenges, emerging opportunities, and the path forward for integrating ML/AI-driven SSbD frameworks into regulatory and industrial practices.