3 papers
cs.LG2026
LaM-SLidE: Latent Space Modeling of Spatial Dynamical Systems via Linked Entities
Florian Sestak, Artur Toshev, Andreas Fürst +3
Generative models are spearheading recent progress in deep learning, showcasing strong promise for trajectory sampling in dynamical systems as well. However, whereas latent space m…
physics.chem-ph2025
Enhancing Diffusion-Based Sampling with Molecular Collective Variables
Juno Nam, Bálint Máté, Artur P. Toshev +6
Diffusion-based samplers learn to sample complex, high-dimensional distributions using energies or log densities alone, without training data. Yet, they remain impractical for mole…
physics.chem-ph2025
Retro-Rank-In: A Ranking-Based Approach for Inorganic Materials Synthesis Planning
Thorben Prein, Elton Pan, Sami Haddouti +8
Retrosynthesis strategically plans the synthesis of a chemical target compound from simpler, readily available precursor compounds. This process is critical for synthesizing novel…