size_categories:10K<n<100K format:parquet modality:tabular modality:text library:datasets library:pandas library:mlcroissant library:polars region:us
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  - name: f1008
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  - name: f1009
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  - name: f1010
    dtype: float64
  - name: f1011
    dtype: float64
  - name: f1012
    dtype: float64
  - name: f1013
    dtype: float64
  - name: f1014
    dtype: float64
  - name: f1015
    dtype: float64
  - name: f1016
    dtype: float64
  - name: f1017
    dtype: float64
  - name: f1018
    dtype: float64
  - name: f1019
    dtype: float64
  - name: f1020
    dtype: float64
  - name: f1021
    dtype: float64
  - name: f1022
    dtype: float64
  - name: f1023
    dtype: float64
  splits:
  - name: train
    num_bytes: 128590756
    num_examples: 15000
  download_size: 151947227
  dataset_size: 128590756
---
# Dataset of knotted and unknotted proteins created by diffusion models

This dataset supports **Unveiling the Entangled Landscape of Artificial Knotted Proteins** ICLR poster and related [GitHub repo](https://github.com/ML-Bioinfo-CEITEC/ArtificialKnottedProteinsPaper).

The dataset contains a mixture of proteins generated by RFdiffusion+pMPNN, EvoDiff and a fraction of real proteins. For each of the three, the dataset contains 1k of knotted proteins and 4k of unknotted proteins. 

Each protein has:
   - sequence
   - label with either 0 (unknotted protein) or 1 (knotted one)
   - tool meaning one of the three approaches of getting the protein (RFdiffusion+pMPNN / EvoDiff / real protein)
   - 1024 numbers being ProtBERT-BFD (protein language model) embeddings, which were used further in our paper

Predicted structures of the artificially generated proteins can be found at https://drive.google.com/file/d/1lxB7vmXkCrgbE2DrVkCi0cdFOkaQNF79/view?usp=sharing

