Marco Bragato

collaborators

2 papers

physics.chem-ph2025

Hammett-Inspired Product Baseline for Data-efficient $I^$ -ML in Chemical Space

V. Diana Rakotonirina, Marco Bragato, Guido Falk von Rudorff +1

Data-hungry machine learning methods have become a new standard to efficiently navigate chemical compound space for molecular and materials design and discovery. Due to the severe…

physics.chem-ph2025

Combining Hammett $I ¨ $ constants for $I^$ -machine learning and catalyst discovery

V. Diana Rakotonirina, Marco Bragato, Stefan Heinen +1

We study the applicability of the Hammett-inspired product (HIP) Ansatz to model relative substrate binding within homogenous organometallic catalysis, assigning $I ¨ $ and $I ¨ $ to l…

Hammett-Inspired Product Baseline for Data-efficient I^-ML in Chemical Space

Combining Hammett I¨ constants for I^-machine learning and catalyst discovery

Hammett-Inspired Product Baseline for Data-efficient $I^$ -ML in Chemical Space

Combining Hammett $I ¨ $ constants for $I^$ -machine learning and catalyst discovery