“…The modular infrastructure of SCINE in general, SCINE CHEMOTON in particular, and of our STEERING WHEEL algorithm form a suitable basis for further extensions of individual parts of automated workflows, such as more advanced Network Expansion Steps (e.g., reaction trials featuring multiple electronic structure models 31 , systematic network refinement with more accurate electronic structure methods 68 or with automated microsolvation approaches 178 – 181 , or more exhaustive conformer generation 174 , 182 – 184 ). Moreover, inclusion of Selection Steps that do not rely on human input, such as general heuristics derived from first principles 71 , results from existing explorations 72 , machine learning 185 , path information 12 , or kinetic simulations 69 , 186 – 192 is straightforward and will further enhance the capabilities of the STEERING WHEEL, which has been implemented into our graphical user interface SCINE HERON, which is available free of charge and open source.…”