Supplementary data for IDPFold2

Supplementary data for *Extending Conformational Ensemble Prediction to Multidomain Proteins and Protein Complexes*. Contents: Checkpoints: IDPFold2_ema_0.999_260114.pth: Inference, EMA checkpoint for training. IDPFold2_260114.pth: For training only. Ablation_ema_0.999_260411.pth: Inference with ablation model (dense version). Ablation_260411.pth: For training the ablation model. Training set: train_set_metadata.zip: Containing information of each used training dataset. hybrid_train_set_metadata.zip: Containing information of the concatenated hybrid dataset, directly ready for model retraining. Processed_Training_Data.tar.zst.*: Processed structure features of the hybrid dataset, directly ready for model retraining. Get the full dataset by cat Processed_Training_Data.tar.zst.* > Processed_Training_Data.tar.zst And check the concatenated file with md5 checksum 9c49e72035b324c84503cba8c038c384 Benchmark data: MoE model predictions: BioEmu_Benchmark_ff_and_cath1.tgz: Generated ensembles for fast folding and CATH1 proteins. Bioemu_Benchmark_multi_conf.tgz: Generated ensembles for domain motion and local unfolding cases. Peptone_SAXS.tgz: Generated ensembles, SAXS profiles and reweighted results. Peptone_CS.tgz: Generated ensembles, CS profiles and reweighted results. Peptone_Integrative.tgz: Generated ensembles, SAXS and CS data, and reweighted results. IDR_Multimers.tgz: Generated ensembles for IDR multimers. Ablation model predictions: Ablation_ff_and_cath1.tgz Ablation_Peptone_SAXS.tgz Ablation_Peptone_CS.tgz Reproducibility: plot_bundle.tgz: Scripts and processed data for reproducing all figures in the manuscript