Holistic chemical evaluation reveals pitfalls in reaction prediction models

1 code implementation • 14 Dec 2023 • Victor Sabanza Gil, Andres M. Bran, Malte Franke, Remi Schlama, Jeremy S. Luterbacher, Philippe Schwaller

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 chemistry.

Out-of-Distribution Generalization