3 papers
cs.LG2026
ARIA: Adaptive Region-Based Importance Allocation for Conditional Diffusion Distillation
Loay Mualem, Vinh Tong, Samir Darouich +1
Distilling conditional diffusion models aims to transfer the behavior of a large teacher to a smaller student while preserving alignment across conditioning inputs. Unlike recognit…
physics.chem-ph2026
Beyond the Training Domain: Robust Generative Transition State Models for Unseen Chemistry
Samir Darouich, Jacob W. Toney, Weiliang Luo +3
Transition states (TSs) govern the rates and outcomes of chemical reactions, making their accurate prediction a central challenge in computational chemistry. Although recent machin…
physics.chem-ph2025
Adaptive Transition State Refinement with Learned Equilibrium Flows
Samir Darouich, Vinh Tong, Tanja Bien +2
Identifying transition states (TSs), the high-energy configurations that molecules pass through during chemical reactions, is essential for understanding and designing chemical pro…