Process systems engineering studies for the synthesis of catalytic biomass-to-fuels strategies. - Jeehoon Han; S. Murat Sen; Jeremy S. Luterbacher; David Martin Alonso; James A. Dumesic; Christos T. Maravelias (Comput. Chem. Eng., 2015)

Holistic chemical evaluation reveals pitfalls in reaction prediction models. - Victor Sabanza Gil; Andres M. Bran; Malte Franke; Remi Schlama; Jeremy S. Luterbacher; Philippe Schwaller (CoRR, 2023)

Generative Molecular Design with Steerable and Granular Synthesizability Control. - Jeff Guo; Victor Sabanza Gil; Zlatko Joncev; Jeremy S. Luterbacher; Philippe Schwaller (CoRR, 2025)

Best practices for multi-fidelity Bayesian optimization in materials and molecular research. - Victor Sabanza Gil; Riccardo Barbano; Daniel Pacheco Gutiérrez; Jeremy S. Luterbacher; José Miguel Hernández-Lobato; Philippe Schwaller; Loïc Roch (Nat. Comput. Sci., 2025)