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cs.LG2026★ 1 cited
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…
cs.LG2021
Inverse design of 3d molecular structures with conditional generative neural networks
Niklas W. A. Gebauer, Michael Gastegger, Stefaan S. P. Hessmann +2
The rational design of molecules with desired properties is a long-standing challenge in chemistry. Generative neural networks have emerged as a powerful approach to sample novel m…