“Make it simple but significant”, following this idea we create simple models for complex molecular and material systems. We apply Density Functional Theory (DFT), Molecular Dynamics (MD) simulations, and Coarse-Grained (CG) modelling to simulate the behaviour of molecules and materials from the nanoscale to the mesoscale. We simulate chemical reactivity, electron transport, mechanical properties, self-assembly and degradation mechanisms. The large datasets that we generate are used for training Machine Learning (ML) algorithms that speed up property predictions, and molecular discovery. We performed simulations at Google Cloud Platform (GCP) and Supercomputing Wales (SCW). Francisco Martin-Martinez is also co-PI in the ‘AccelerateAI’ initiative, funded by the Welsh Government through a Sêr Cymru grant, to provide last generation GPUs for computational chemistry. This area of research constitutes the common thread that connects all the other areas .