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performanceImproving the performance of existing featuresImproving the performance of existing features
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MDAnalysis loads each frame from the disk. For big trajectories, it might be worth it support in-memory trajectories (loaded after subsampling and atom selections). MDAnalysis also have a utility to load the trajectory in memory that is worth checking out before implementing our logic.
An advantage of this implementation is also that a custom DataLoader might support creating batches by slicing the tensors rather than accessing the samples one by one and concatenating them.
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performanceImproving the performance of existing featuresImproving the performance of existing features