Fig. 1: Integration of Reac-Discovery and its essential components for the digital design of catalytic reactors.

A Reac-Gen: parametric generation of periodic open-cell (POC) structures and geometrical analysis, with feedback through machine learning (ML). B Reac-Fab: algorithmic validation of printability and fabrication of reactors via 3D printing (3DP), followed by catalytic functionalization. C Reac-Eval: self-driving laboratory with real-time nuclear magnetic resonance (NMR) monitoring and simultaneous optimization of processes and geometries using artificial neural networks (ANNs).