3 papers
cond-mat.mtrl-sci2026
Manifold Diffusion for Structure Generation of Transition Metal Complexes
Luca Schaufelberger, Kjell Jorner
Transition metal complexes are central to catalysis, drug design, and materials science, with relevant properties strongly sensitive to their three-dimensional geometry. However, t…
cs.LG2026
Constrained Flow Optimization via Sequential Fine Tuning for Molecular Design
Sven Gutjahr, Riccardo De Santi, Luca Schaufelberger +2
Adapting generative foundation models, in particular diffusion and flow models, to optimize given reward functions (e.g., binding affinity) while satisfying constraints (e.g., mole…
cs.LG2026
Generating Cyclic Conformers with Flow Matching in Cremer-Pople Coordinates
Luca Schaufelberger, Aline Hartgers, Kjell Jorner
Cyclic molecules are ubiquitous across applications in chemistry and biology. Their restricted conformational flexibility provides structural pre-organization that is key to their…