AI+Chemistry
Harnessing artificial intelligence (AI)”, robotics, and computational modelling to accelerate the discovery of sustainable, net-zero materials for a cleaner future.
From batteries and healthcare products to textiles and consumer goods, the materials that shape modern life are built on complex chemistry. Finding new, sustainable materials is one of today’s grand scientific challenges. The AI + chemistry theme combines advanced artificial intelligence, algorithm design, and robotics with cutting-edge chemistry to transform how we search chemical space and develop functional new materials. By uniting computer scientists and chemists, we aim to accelerate innovation in clean energy, healthcare, and sustainable living.
Our research
Our work brings together diverse AI approaches, robotics, and computational chemistry to design and discover new materials at speed and scale. Current strands include:
- Computational chemistry for materials discovery – using AI to efficiently search vast chemical space for promising compositions
- Robotics in chemistry – developing autonomous laboratory robots to conduct experiments too large or complex for humans alone
- Digital navigation of chemical space – designing algorithms to map and identify functional new materials.
Our interdisciplinary research sits within major programmes such as the Leverhulme Centre for Functional Materials Design, the AI and Chemistry Hub, and the EPSRC programme grant on Digital Navigation of Chemical Space for Function.
Case studies include the development of a mobile robot scientist capable of autonomously navigating laboratory space to conduct large-scale experiments.
People
Our work is driven by interdisciplinary teams across computer science and chemistry.
In computer science:
- Professor Katie Atkinson
- Professor Sven Schewe
- Dr Jack Mumford (PDRA)
- Dr Ziauddin Ursani (PDRA)
- Ms Sarvin Bahmani (PhD student).
Support and collaboration:
- Dr Vikki Berryman (EPSRC programme grant support)
- Wider investigators and research staff through the Leverhulme Centre team and the AIchemy network.
Partnerships and collaborations
AI+ chemistry thrives on collaboration. We work across disciplines and institutions, bringing together computer scientists, chemists, roboticists, and engineers. Partnerships include the Leverhulme Centre for Functional Materials Design, Imperial College London, and the EPSRC-funded AIchemy Hub, alongside collaborations with industry partners interested in applying AI to materials discovery and sustainable innovation.
Outputs and impact
Our research is shaping the future of sustainable materials discovery. By combining AI with chemistry and robotics, we accelerate the development of materials for applications in clean energy, healthcare, sustainable living, and consumer products. This work supports the global drive towards net zero, ensuring that new technologies are both innovative and environmentally responsible. From automated laboratories to digital navigation of chemical space, our outputs push the boundaries of what is possible in computational chemistry and deliver tangible benefits for science, industry, and society.