Graph machine learning for design of high-octane fuels

Fuels with high-knock resistance enable modern spark-ignition engines to achieve high efficiency and thus low CO₂ emissions. Identification of molecules with desired autoignition properties indicated by a high research octane number and a high octane sensitivity is therefore of great practical relevance and can be supported by...

Bayesian Machine Learning in metamaterial design: Fragile becomes supercompressible

Designing future-proof materials goes beyond a quest for the best. The next generation of materials needs to be adaptive, multipurpose, and tunable. This is not possible by following the traditional experimentally guided trial-and-error process, as this limits the search for untapped regions of the solution space. Here, a computational data...