In what follows, it is reported the detailed account of the presentations and discussions taking place at the round table on Molecular Modeling and High-Throughput Experimentation (HTE), meeting the challenges of catalysts, chemicals and Materials Design®. After the short introduction by H. Toulhoat (IFP), each panelist gave a 5 minute contribution illustrated by slides during the first part of the round table. S. Morin (IFP), D. Farrusseng (CNRS-IRC) and J. Nørskov (Technical University of Denmark) focused on general overviews and methodological aspects, while G. Baron (Vrije Universiteit of Brussels), R. Chianelli (Texas University), and C. Wolverton (Ford) described relevant specific examples. In the second part, questions and discussion were opened to the floor. Finally, a brief conclusion was proposed “on the fly” by H. Toulhoat.