The new European roadmap in HPC (High Performance Computing) foresees a new generation of supercomputers that are capable of deliver a computational power in the range of exascale. Exascale means that at least exaFLOPS, or 1018 floating point operations per second will be performed at the same time. The availability of this tremendous computational power opens new ways to face challenges in research. Materials science will be greatly affected since a new kind of dynamics between theory and experiment will be established, with the potential to accelerate materials discovery to meet the increased demand for task-specific materials. New approaches will enable the exploration of large areas of chemical space in search of good candidate materials with optimal values of a target property. The heightened demand for automation, advanced analysis and predictive capabilities inherent to these new methods put it in an especially exciting crossroads between chemistry, mathematics and computational science. In the European sphere, the transversal multidisciplinary approach is the key ingredient of the Horizon2020 Energy oriented Centre of Excellence (EoCoE) which aims to accelerate the European transition to a reliable low carbon energy supply exploiting the ever-growing computational power of HPC. This session aims to bring together researchers in materials science and computer science to discuss new approaches and explore new collaborations in the theoretical discovery of materials.