Model Comparison Benchmark Datasets, Results, and Peptide MD Trajectory

Contents of this database include:

aib9.out.zip: zipped file containing raw output of the Aib9 OpenMM MD simulation

aib9_openmm.zip: zipped folder containing all input files for the Aib9 OpenMM MD simulation, as well as the generated trajectory

data_input.zip: zipped folder containing input datasets for the GMM and Aib9 numerical experiments

data_output.zip: zipped folder containing output data and experimental results for three generative models (NS, CFM, DDPM) on the input datasets

Please note:

At this stage datasets are published here for completeness. A more user-friendly integrated Zenodo/GitHub pipeline will be released soon for easy benchmarking of generative models.