3 papers
q-bio.BM2025
Generative Molecular Design with Steerable and Granular Synthesizability Control
Jeff Guo, Víctor Sabanza-Gil, Olha Semenenko +20
Designing molecules that are both property-optimal and readily synthesizable is a central challenge in drug discovery. Existing works that do consider synthesizability can jointly…
cs.LG2024
Best Practices for Multi-Fidelity Bayesian Optimization in Materials and Molecular Research
Víctor Sabanza-Gil, Riccardo Barbano, Daniel Pacheco Gutiérrez +4
Multi-fidelity Bayesian Optimization (MFBO) is a promising framework to speed up materials and molecular discovery as sources of information of different accuracies are at hand at…
physics.chem-ph2023
Holistic chemical evaluation reveals pitfalls in reaction prediction models
Victor Sabanza Gil, Andres M. Bran, Malte Franke +3
The prediction of chemical reactions has gained significant interest within the machine learning community in recent years, owing to its complexity and crucial applications in chem…