EvaKlimentova
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README.md
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# Dataset of proteins created by diffusion models
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download_size: 151947227
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# Dataset of knotted and unknotted proteins created by diffusion models
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This dataset supports **Unveiling the Entangled Landscape of Artificial Knotted Proteins** ICLR poster and related [GitHub repo](https://github.com/ML-Bioinfo-CEITEC/ArtificialKnottedProteinsPaper).
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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.
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Each protein has:
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- sequence
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- label with either 0 (unknotted protein) or 1 (knotted one)
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- tool meaning one of the three approaches of getting the protein (RFdiffusion+pMPNN / EvoDiff / real protein)
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- 1024 numbers being ProtBERT-BFD (protein language model) embeddings, which were used further in our paper
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Predicted structures of the artificially generated proteins can be found at https://drive.google.com/file/d/1lxB7vmXkCrgbE2DrVkCi0cdFOkaQNF79/view?usp=sharing
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