[!IMPORTANT] Critical Update The original 8AA TICA models within subsampled trajectories/ /8AA/ .npz employed a CA only atom selection. These models are not valid for comparison to results in our paper. Updated files (uploaded 15/12/2025) now contain corrected models. If you previously downloaded this dataset, please re download to ensure accurate results. Note: Codebase references to tica features ca must now be replaced with tica features . This was resolved in our codebase by PR 26. Note: Unguarded snapshot download calls will automatically redownload the relevant files when it detects a change in the repo. We sincerely apologize for any inconvenience this may have caused. ManyPeptidesMD Dataset Welcome to the ManyPeptidesMD dataset! This dataset was generated as part of the work Amortized Sampling with Transferable Normalizing Flows NeurIPS 2025 . ManyPeptidesMD is a collection of molecular dynamics (MD) trajectories for 21,700 randomly sampled peptide sequences, generated to support research in molecular simulation, machine learning for molecular dynamics, and unnormalized density sampling. The length distribution of the dataset is as follows: Sequence length 2 3 4 5 6 7 8 Tra…
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