Beyond the Training Domain: Robust Generative Transition State Models for Unseen Chemistry

Samir Darouich, Jacob W. Toney, Weiliang Luo, Johannes Kästner, Mathias Niepert, Heather J. Kulik
January 2026
arXiv
Type
Preprint
Publication
submitted
Samir Darouich
Samir Darouich
Visiting PhD Student
Jacob W. Toney
Jacob W. Toney
Graduate Student
Weiliang Luo
Weiliang Luo
Graduate Student
Heather J. Kulik
Heather J. Kulik
Professor of Chemical Engineering and Chemistry