Research at the DMT Lab focuses on the advancement of translational digital technologies that leverage high-performance computing (HPC) and machine learning (ML) to enhance, simplify, or potentially replace traditional physical experimentation in chemical research and development (R&D).

​

Specifically, our research focuses on the development of HPC algorithms and ML models that combine quantum mechanical modelling with the capabilities of modern supercomputers. This approach allows us to build software that can predict the physical chemistry of large molecular systems quickly and accurately, achieving a level of precision comparable to that of physical experiments.

​

To expedite the chemical discovery and characterisation process, we integrate this advanced quantum- and AI-driven digital chemistry software into automated digital workflows that facilitate seamless execution and are iteratively validated through physical laboratory testing.

 

The resulting technology is a highly automated and accurate digital matter transformation lab that enables the exploration and discovery of new materials, therapeutic drugs, and chemicals with minimal human intervention.

​