AI xploration of Catalysis with Inorganics and Surfaces

The AxCIS Lab – AI xploration of Catalysis with Inorganics and Surfaces
represents a bold, interdisciplinary initiative aimed at developing next-generation decarbonisation technologies through the integration of artificial intelligence (AI), high-throughput experimentation, and advanced catalysis. This four-year research programme, hosted at Berkeley Education Alliance for Research in Singapore (BEARS), brings together leading academic and research institutions including University of California, Berkeley (UCB), Nanyang Technological University (NTU), National University of Singapore (NUS), and A*STAR’s Institute of Sustainability for Chemicals, Energy and Environment (ISCE2), Imperial College London, and Max Planck Institute (MPI).

At its core, the AxCIS Lab seeks to revolutionise sustainable chemical manufacturing by using AI-guided design and automation to accelerate the discovery and optimisation of catalysts and integrated chemical processes. The programme targets the conversion of carbon dioxide (CO₂) into valuable chemicals and sustainable fuels, addressing one of the most pressing global challenges of climate change.

Specifically, the project is structured around three tightly linked work packages:

1. WP1 – Synthesis Planning: Development of AI models for inorganic
   structure and phase retrosynthesis, enabling predictive catalyst design, in collaboration with global partners.
2. WP2 – High-throughput Synthesis: Implementation of autonomous
   laboratories and rapid synthesis platforms to produce and characterise novel catalytic materials at scale.
3. WP3 – Electro- and Thermocatalysis Integration: Conversion of CO₂ to
   olefins, alcohols, and sustainable aviation fuels via AI-optimised
   electrochemical and thermochemical pathways, with downstream upgrading to high-value products and biofuels.

Through this integrated approach, AxCIS aims to create two automation stations in Singapore: one for catalyst synthesis and another for electrocatalytic testing, both tailored for CO₂ reduction applications. These outcomes align with Singapore’s Research, Innovation and Enterprise 2025 (RIE2025) goals and the GreenGov.SG initiative, directly supporting national strategies for energy transition and industrial sustainability. By harnessing AI not only for materials discovery but also for process control and optimization, the AxCIS programme will establish a new paradigm in catalyst development and sustainable chemistry. With a team of world-class researchers and state-of-the-art facilities, the programme is poised to make significant advances in both fundamental science and translational outcomes for industrial decarbonisation.