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cs.LG2025
Accelerating scientific discovery with the common task framework
J. Nathan Kutz, Peter Battaglia, Michael Brenner +12
Machine learning (ML) and artificial intelligence (AI) algorithms are transforming and empowering the characterization and control of dynamic systems in the engineering, physical,…
cs.LG2025
Consistent Sampling and Simulation: Molecular Dynamics with Energy-Based Diffusion Models
Michael Plainer, Hao Wu, Leon Klein +2
In recent years, diffusion models trained on equilibrium molecular distributions have proven effective for sampling biomolecules. Beyond direct sampling, the score of such a model…