Accelerated molecular dynamics with large-time-step predictions
Project description
FlashMD: long-stride, universal prediction of molecular dynamics
This repository contains model architectures and helper functions to use transformer-based GNNs to generate MD trajectories using long time steps.
This is experimental software and should only be used if you know what you're doing. See the cookbook recipe for a usage example, and this preprint for a discussion of the theory, benchmarks, and of the potential limitations.
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