6 citations · 7 across the 5 of their papers we have counts for
6 papers
Data Free Training of Diffusion Models for Lattice Field Theories
Dennis Grinwald, Ankur Singha, Khaled Kahouli +2
Sampling equilibrium field configurations remains a major computational bottleneck in lattice field theory, motivating the development of generative samplers that can produce indep…
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
Diffusion models have been widely adopted as a powerful generative framework across numerous scientific domains, yet their inherently iterative sampling process remains a significa…
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…