1 citations · 1 across the 3 of their papers we have counts for
5 papers
ReactionAtlas: Ab origine exploration of chemical reaction networks with machine learning
Stefan Gugler, Max Eissler, Khaled Kahouli +1
Mapping a chemical reaction network, the graph of minima and transition states (TS) and the elementary reactions connecting them, is the natural language of chemistry, from catalys…
Generative Pseudo-Force Fields for Molecular Generation
Stefaan Simon Pierre Hessmann, Khaled Kahouli, Stefan Gugler +4
Generating stable molecular conformations typically forces a tradeoff between the physical realism of energy-based relaxation and the sampling efficiency of data-driven generative…
Control Variate Score Matching for Diffusion Models
Khaled Kahouli, Romuald Elie, Klaus-Robert Müller +3
Sampling from unnormalized probability densities is a pervasive challenge across the computational and physical sciences. Diffusion models provide a powerful generative framework f…
Disentangling Total-Variance and Signal-to-Noise-Ratio Improves Diffusion Models
Khaled Kahouli, Winfried Ripken, Stefan Gugler +3
The long sampling time of diffusion models remains a significant bottleneck, which can be mitigated by reducing the number of diffusion time steps. However, the quality of samples…
Molecular relaxation by reverse diffusion with time step prediction
Khaled Kahouli, Stefaan Simon Pierre Hessmann, Klaus-Robert Müller +3
Molecular relaxation, finding the equilibrium state of a non-equilibrium structure, is an essential component of computational chemistry to understand reactivity. Classical force f…