diff --git a/docs/configuration_guides/guides_index.rst b/docs/configuration_guides/guides_index.rst index 249e622c9..f3dffa58a 100644 --- a/docs/configuration_guides/guides_index.rst +++ b/docs/configuration_guides/guides_index.rst @@ -22,6 +22,10 @@ then return here for copy-paste configurations and optimization guidance. **Looking for specific options?** See the full :doc:`../api/api_reference` for comprehensive parameter documentation. +.. note:: + This section is currently as work in progress. + Expect more guides to be added over time. + Global Configuration Template ----------------------------- @@ -40,4 +44,5 @@ Input Data Templates .. toctree:: :maxdepth: 1 - inputs/genomics_guide \ No newline at end of file + inputs/genomics_guide + inputs/sequence_guide \ No newline at end of file diff --git a/docs/configuration_guides/inputs/sequence_guide.rst b/docs/configuration_guides/inputs/sequence_guide.rst new file mode 100644 index 000000000..83a7fb69b --- /dev/null +++ b/docs/configuration_guides/inputs/sequence_guide.rst @@ -0,0 +1,339 @@ +Sequence Data Guide +=================== + +Ready-to-use configurations for sequence data analysis +using Transformer-based models in EIR. + +- **Supported data types:** Text (NLP), protein/peptide sequences, DNA/RNA, + time series, and other discrete token sequences +- **Data format:** A folder with ``.txt`` files (filename is the ID) or + a ``.csv`` file with columns ``"ID"`` and ``"Sequence"`` +- **Models:** Built-in transformer (``sequence-default``), + external pretrained models (BERT, RoBERTa, etc., see :ref:`external-sequence-models`). + +.. note:: + **First step:** Copy the :doc:`../guides_index` global configuration as your ``globals.yaml`` + +.. contents:: + :local: + :depth: 2 + +Quick Start +----------- + +- **Use cases:** Sequence classification (sentiment, protein function), regression (binding affinity), or generation +- **Data requirements:** Sequence data in text files or CSV format, labels for supervised tasks + +**Files needed:** + +.. code-block:: yaml + :caption: inputs.yaml + + input_info: + input_source: data/protein_sequences/ # Path to folder with .txt files or .csv file + input_name: sequence + input_type: sequence + + input_type_info: + max_length: 512 # Sequence length (int, 'max', or 'average') + + # Split on characters for proteins/DNA + # ("" for char-level, " " for words, + # null for no splitting e.g. when using BPE tokenizer) + split_on: "" + + tokenizer: null # No tokenizer (see advanced options below) + min_freq: 2 # Minimum token frequency for vocabulary + + model_config: + model_type: sequence-default # Built-in transformer for sequences + model_init_config: + embedding_dim: 128 # Token embedding dimension + num_layers: 4 # Number of transformer layers + num_heads: 8 # Number of attention heads per layer + dropout: 0.10 # Dropout rate + +.. note:: + The ``input_source`` can be: + + - A directory of ``.txt`` files where the filename (without extension) is the sample ID + - A ``.csv`` file with columns ``"ID"`` and ``"Sequence"`` + + For protein/DNA sequences, use ``split_on: ""`` for character-level tokenization. + For natural language, use ``split_on: " "`` for word-level tokenization. + + Alternatively, set ``split_on: null`` for no splitting, and use the + `BPE tokenizer `_ + (``tokenizer: "bpe"``) for an adaptive vocabulary. + + +.. code-block:: yaml + :caption: outputs.yaml + + output_info: + output_name: sequence_label + output_source: data/labels.csv # Must contain "ID" column + targets + output_type: tabular + + output_type_info: + target_cat_columns: + - Function_Class # Categorical target (e.g., protein function) + target_con_columns: + - Binding_Affinity # Continuous target (optional) + +**Run command:** + +.. code-block:: bash + + eirtrain --global_configs globals.yaml \ + --input_configs inputs.yaml \ + --output_configs outputs.yaml + +About Sequence Models +--------------------- + +**Full model configuration with all available parameters:** + +.. code-block:: yaml + :caption: Advanced sequence configuration + + model_config: + model_type: sequence-default + model_init_config: + # Architecture parameters + embedding_dim: 128 # Dimension of token embeddings + num_layers: 6 # Number of transformer layers + num_heads: 8 # Number of attention heads + dropout: 0.10 # Dropout rate in transformer layers + + # Advanced architecture options + dim_feedforward: 512 # Feedforward network dimension + + # Attention mechanisms + window_size: null # Local attention window (null = full attention) + +As always, please refer to the +API documentation :ref:`sequence-configurations` for +the full list of available parameters and more in-depth explanations. + +Common Use Cases +---------------- + +Natural Language Processing +^^^^^^^^^^^^^^^^^^^^^^^^^^^ + +For text classification, sentiment analysis, or document classification: + +.. code-block:: yaml + :caption: Text classification setup + + input_type_info: + max_length: 512 + split_on: " " # Split on whitespace for words + tokenizer: "basic_english" # English text normalization + min_freq: 5 # Filter rare words + +Biological Sequences +^^^^^^^^^^^^^^^^^^^^ + +For protein, peptide, or DNA sequence analysis: + +.. code-block:: yaml + :caption: Protein sequence setup + + input_type_info: + max_length: 1024 # Typical protein length + split_on: "" # Character-level tokenization + tokenizer: null # No additional tokenization + min_freq: 1 # Keep all amino acids/nucleotides + +Time Series Data +^^^^^^^^^^^^^^^^ + +For sequential numeric data represented as text +(assumes they have e.g. been binned/discretized beforehand): + +.. code-block:: yaml + :caption: Time series setup + + input_type_info: + max_length: "average" # Use average sequence length + split_on: "," # Split on delimiter + tokenizer: null # No tokenization + sampling_strategy_if_longer: "uniform" # Random sampling for long sequences + +Advanced Tokenization +--------------------- + +**BPE (Byte Pair Encoding) Tokenization:** + +For subword tokenization, particularly useful for handling out-of-vocabulary words: + +.. code-block:: yaml + :caption: BPE tokenizer configuration + + input_type_info: + tokenizer: "bpe" + adaptive_tokenizer_max_vocab_size: 10000 # Maximum vocabulary size + vocab_file: null # Will be trained on your data + split_on: null # BPE handles splitting internally + + +**Custom Vocabulary:** + +Using a pre-defined vocabulary file: + +.. code-block:: yaml + :caption: Custom vocabulary setup + + input_type_info: + vocab_file: "data/custom_vocab.json" # JSON file with token->id mapping + +.. note:: + The vocab file is a optional text file containing pre-defined vocabulary to use + for the training. If this is not passed in, the framework will automatically + build the vocabulary from the training data. Passing in a vocabulary file is + therefore useful if (a) you want to manually specify / limit the vocabulary used + and/or (b) you want to save time by pre-computing the vocabulary. + + Here, there are two formats supported: + + - A ``.json`` file containing a dictionary with the vocabulary as keys and + the corresponding token IDs as values. For example: + ``{"the": 0, "cat": 1, "sat": 2, "on": 3, "the": 4, "mat": 5}`` + + - A ``.json`` file with the results of training and saving the vocabulary of + a Huggingface BPE tokenizer. This is the file create by calling + ``hf_tokenizer.save()``. This is only valid when using the ``bpe`` tokenizer. + + + +Sequence Length Strategies +-------------------------- + +**Dynamic Length Calculation:** + +.. code-block:: yaml + :caption: Dynamic length options + + input_type_info: + max_length: "max" # Use longest sequence in dataset + # OR + max_length: "average" # Use average length + # OR + max_length: 512 # Fixed length + +**Handling Long Sequences:** + +.. code-block:: yaml + :caption: Long sequence handling + + input_type_info: + sampling_strategy_if_longer: "uniform" # Random sampling for training + # OR + sampling_strategy_if_longer: "from_start" # Always truncate from beginning + +.. note:: + Validation and test sets always use ``"from_start"`` for consistency, + regardless of the training strategy. + +External Pretrained Models +-------------------------- + +For leveraging pretrained language models: + +.. code-block:: yaml + :caption: Using pretrained BERT + + model_config: + model_type: "bert-base-uncased" # Hugging Face model name + pretrained_model: true # Use pretrained weights + model_init_config: + num_labels: 2 # Number of output classes + +See :ref:`external-sequence-models` for the full list of supported models. + + +Attribution Analysis +-------------------- + +Enable feature importance analysis to understand which parts of sequences +contribute most to predictions: + +.. code-block:: yaml + :caption: Attribution analysis setup (in globals.yaml) + + attribution_analysis: + compute_attributions: true + max_attributions_per_class: 100 # Samples per class to analyze + attributions_every_sample_factor: 4 # Compute every 4th evaluation + +This uses `Integrated Gradients `_ to compute +token-level importance scores, helping you understand model decisions. + +Complete Configuration Examples +------------------------------- + +**Protein Function Prediction:** + +.. code-block:: yaml + :caption: Complete protein classification setup + + # inputs.yaml + input_info: + input_source: data/protein_sequences/ + input_name: protein_seq + input_type: sequence + input_type_info: + max_length: 1024 + split_on: "" # Character-level for amino acids + min_freq: 1 # Keep all amino acids + model_config: + model_type: sequence-default + model_init_config: + embedding_dim: 128 + num_layers: 4 + num_heads: 8 + dropout: 0.10 + + # outputs.yaml + output_info: + output_name: protein_function + output_source: data/protein_labels.csv + output_type: tabular + output_type_info: + target_cat_columns: + - Enzyme_Class + - Subcellular_Location + +**Sentiment Analysis:** + +.. code-block:: yaml + :caption: Complete sentiment analysis setup + + # inputs.yaml + input_info: + input_source: data/reviews.csv # CSV with ID and Sequence columns + input_name: review_text + input_type: sequence + input_type_info: + max_length: 512 + split_on: " " # Word-level tokenization + tokenizer: "basic_english" # Text normalization + min_freq: 5 # Filter rare words + model_config: + model_type: sequence-default + model_init_config: + embedding_dim: 256 + num_layers: 6 + num_heads: 8 + dropout: 0.10 + + # outputs.yaml + output_info: + output_name: sentiment + output_source: data/sentiment_labels.csv + output_type: tabular + output_type_info: + target_cat_columns: + - Sentiment # Positive/Negative \ No newline at end of file diff --git a/pyproject.toml b/pyproject.toml index a9d5b40e1..01d0a06b1 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -48,7 +48,7 @@ dependencies = [ "lightning>=2.5.0.post0", "polars>=1.27.0", "diffusers>=0.33.1", - "deeplake>=4.2.4", + "deeplake==4.2.6", "torch==2.7", ] diff --git a/uv.lock b/uv.lock index a12df816e..63016a1ad 100644 --- a/uv.lock +++ b/uv.lock @@ -1,4 +1,5 @@ version = 1 +revision = 2 requires-python = ">=3.13.0, <3.14" [[package]] @@ -10,9 +11,9 @@ dependencies = [ { name = "tabulate" }, { name = "torch" }, ] -sdist = { url = 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