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Single-sequence model #354

Merged
merged 38 commits into from
Oct 10, 2023
Merged

Single-sequence model #354

merged 38 commits into from
Oct 10, 2023

Commits on Oct 11, 2022

  1. Added embedder for handling single-sequence embeddings.

    - Added a `PreembeddingEmbedder` for embedding single-sequence (NUM_RESIDUE, ...) shaped embeddings as input.
    sachinkadyan7 committed Oct 11, 2022
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Commits on Oct 14, 2022

  1. Added sequence-embedding mode config.

    - Added configuration options in `config.py` for toggling seq-emb mode
    - Added list for specifying features to be used in seq-emb mode.
    sachinkadyan7 committed Oct 14, 2022
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  2. Added dummy MSA generation for seq-emb mode.

    - New method for generating dummy MSA features.
    sachinkadyan7 committed Oct 14, 2022
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  3. Added switch in inference flow for using sequence embedding instead o…

    …f MSAs.
    
    - Added a `seq_emb` bool flag to `data_pipeline > process_fasta()`
    - In `seqemb_mode` use dummy MSA features instead of full ones.
    sachinkadyan7 committed Oct 14, 2022
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  4. Added loading of sequence embeddings in inference flow when in seq_em…

    …b mode.
    
    - Added a method to load and process sequence embedding `*.pt` files.
    - In `seqemb_mode`, now add seqemb features to the feature dictionary.
    sachinkadyan7 committed Oct 14, 2022
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  5. Added single seq mode in inference script and forwarded to the FASTA …

    …processors.
    
    - Added `use_single_seq_mode` flag in inference script arguments.
    - Passed on the flag to the FASTA file `data_processor`.
    sachinkadyan7 committed Oct 14, 2022
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Commits on Oct 18, 2022

  1. Added switch for using the single sequence embedder when using the mo…

    …del in `seqemb` mode.
    
    - `seqemb_mode_enabled` added as a configuration option.
    - `model.py` switches to using the `PreembeddingEmbedder` when the flag is `True`.
    sachinkadyan7 committed Oct 18, 2022
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  2. Added configuration options for the new PreembeddingEmbedder.

    - Added `preembedding_embedder` config dictionary in `config`
    - Added `preemb_dim_size` property in `config` for specifying single seq embedding size.
    sachinkadyan7 committed Oct 18, 2022
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  3. Added switching off of column attention in evoformer when using seque…

    …nce embeddings.
    
    - Added flag `no_column_attention` in evoformer config.
    - Added check in `evoformer.py` to switch off `MSAColumnAttention` when the config flag `no_column_attention` is `True`.
    sachinkadyan7 committed Oct 18, 2022
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  4. Added switch in the MMCIF processing pipeline for using sequence embe…

    …ddings when in `seqemb` mode.
    
    - Use sequence embedding files when in `seqemb` mode.
    - Make dummy MSA features for MMCIF when using `seqemb` mode.
    sachinkadyan7 committed Oct 18, 2022
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  5. Added passing of sequence embedding mode flag from data_modules to …

    …`data_pipeline` for training and inference pipelines.
    
    - Passing the config.data.seqemb_mode.enabled flag to the FASTA, PDB, and MMCIF data pipelines.
    sachinkadyan7 committed Oct 18, 2022
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  6. Added training preset for sequence embedding initial training.

    - Turn on `seqemb` mode in `data`, `model`, and `globals` config when using `seqemb` training preset.
    sachinkadyan7 committed Oct 18, 2022
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  7. Added training preset for sequence embedding finetuning training.

    - Turn on `seqemb` mode in `data`, `model`, and `globals` config when using `seqemb` training preset.
    - Set configuration options specific for finetuning in general.
    sachinkadyan7 committed Oct 18, 2022
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Commits on Oct 19, 2022

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  2. Optimized type-changing of features from numpy to torch

    - Bugfix: `torch` throws warnings when copying a tensor via initialization
    - Added lambda to `.clone()` those tensors instead
    sachinkadyan7 committed Oct 19, 2022
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Commits on Oct 21, 2022

  1. Changed the seq embedding tensor passed to the data pipeline to be a …

    …seqemb feature dictionary.
    
    - `_process_seqemb_features` now returns a dictionary instead of a tensor.
    sachinkadyan7 committed Oct 21, 2022
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Commits on Oct 28, 2022

  1. Added the seq_emb features to the list of features to be processed by…

    … feature pipeline , if using seq_emb mode
    
    - In `seq_emb` mode, add list of `seq_emb` features to `feature_names`
    sachinkadyan7 committed Oct 28, 2022
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  2. Added a separate AlignmentRunner for handling seq_emb mode.

    - In `seq_emb` mode, the AlignmentRunner works only on generating templates.
    sachinkadyan7 committed Oct 28, 2022
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Commits on Oct 29, 2022

  1. Added switch for sequence embedding mode to the PDB file pipeline.

    - In `seqemb_mode`, `process_pdb` loads sequence embedding for the PDB's protein, and a dummy MSA
    sachinkadyan7 committed Oct 29, 2022
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Commits on Nov 1, 2022

  1. Fix for a bug in data_transforms which wouldn't allow creation of MSA…

    … mask if there is only input sequence in MSA.
    
    - Set `max_msa_clusters=1` in model presets for allowing the input sequence to be a MSA cluster centre.
    sachinkadyan7 committed Nov 1, 2022
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Commits on Sep 12, 2023

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Commits on Sep 13, 2023

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Commits on Sep 15, 2023

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Commits on Sep 18, 2023

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Commits on Sep 19, 2023

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Commits on Sep 28, 2023

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Commits on Sep 29, 2023

  1. Fix typos

    gahdritz committed Sep 29, 2023
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Commits on Oct 5, 2023

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