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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.
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