activity
20162026
most citedInverse design of 3d molecular structures with conditional generative neural networks

203 citations · 461 across the 14 of their papers we have counts for

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2 papers · 1 filter

physics.chem-ph2024★ 16 cited

Analyzing Atomic Interactions in Molecules as Learned by Neural Networks

Malte Esders, Thomas Schnake, Jonas Lederer +4

While machine learning (ML) models have been able to achieve unprecedented accuracies across various prediction tasks in quantum chemistry, it is now apparent that accuracy on a te…

physics.chem-ph2024★ 6 cited

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…