diff --git a/.github/workflows/check_stub_files_diff.yaml b/.github/workflows/check_stub_files_diff.yaml index 8fe3a5e38..36ad91b2b 100644 --- a/.github/workflows/check_stub_files_diff.yaml +++ b/.github/workflows/check_stub_files_diff.yaml @@ -17,7 +17,7 @@ jobs: - uses: actions/checkout@v6 - uses: prefix-dev/setup-pixi@v0.9.6 with: - pixi-version: v0.59.0 + pixi-version: v0.68.0 frozen: true - name: Check stub file for `_data_ops.py` is up-to-date diff --git a/.github/workflows/run-code-format-checks.yaml b/.github/workflows/run-code-format-checks.yaml index a02eb44ea..01f5f1dbc 100644 --- a/.github/workflows/run-code-format-checks.yaml +++ b/.github/workflows/run-code-format-checks.yaml @@ -17,7 +17,7 @@ jobs: - uses: actions/checkout@v6 - uses: prefix-dev/setup-pixi@v0.9.6 with: - pixi-version: v0.59.0 + pixi-version: v0.68.0 frozen: true - name: Run tests diff --git a/.github/workflows/test-javascript.yml b/.github/workflows/test-javascript.yml index 1040b3c01..ea83bf264 100644 --- a/.github/workflows/test-javascript.yml +++ b/.github/workflows/test-javascript.yml @@ -15,7 +15,7 @@ jobs: - uses: actions/checkout@v6 - uses: prefix-dev/setup-pixi@v0.9.6 with: - pixi-version: v0.59.0 + pixi-version: v0.68.0 environments: ci-py314-latest-optional-deps # we can freeze the environment and manually bump the dependencies to the # latest version time to time. diff --git a/.github/workflows/testing.yml b/.github/workflows/testing.yml index ef92e6fcd..acff2e332 100644 --- a/.github/workflows/testing.yml +++ b/.github/workflows/testing.yml @@ -27,7 +27,7 @@ jobs: - uses: actions/checkout@v6 - uses: prefix-dev/setup-pixi@v0.9.6 with: - pixi-version: v0.59.0 + pixi-version: v0.68.0 environments: ${{ matrix.environment }} # we can freeze the environment and manually bump the dependencies to the # latest version time to time. @@ -63,7 +63,7 @@ jobs: - uses: actions/checkout@v6 - uses: prefix-dev/setup-pixi@v0.9.6 with: - pixi-version: v0.59.0 + pixi-version: v0.68.0 environments: ci-nightly-deps # we can freeze the environment and manually bump the dependencies to the # latest version time to time. diff --git a/.github/workflows/update_pixi_lock_files.yml b/.github/workflows/update_pixi_lock_files.yml index 6d936b2de..4d8af05d8 100644 --- a/.github/workflows/update_pixi_lock_files.yml +++ b/.github/workflows/update_pixi_lock_files.yml @@ -24,7 +24,7 @@ jobs: - uses: actions/checkout@v6 - uses: prefix-dev/setup-pixi@v0.9.6 with: - pixi-version: v0.59.0 + pixi-version: v0.68.0 run-install: false - name: Remove the current lock file diff --git a/doc/conf.py b/doc/conf.py index 5194c86cc..aa18871ad 100644 --- a/doc/conf.py +++ b/doc/conf.py @@ -70,6 +70,7 @@ "sphinx.ext.linkcode", "sphinx.ext.autodoc.typehints", # contrib + "sphinx_design", "numpydoc", "sphinx_issues", "sphinx_copybutton", diff --git a/doc/data_ops.rst b/doc/data_ops.rst index b8c56794d..31c832f54 100644 --- a/doc/data_ops.rst +++ b/doc/data_ops.rst @@ -1,36 +1,60 @@ .. _user_guide_data_ops_index: -Complex multi-table pipelines with Data Ops -=========================================== - -Skrub provides an easy way to build complex, flexible machine learning pipelines. -There are several needs that are not easily addressed with standard scikit-learn -tools such as :class:`~sklearn.pipeline.Pipeline` and -:class:`~sklearn.compose.ColumnTransformer`, and for which the skrub DataOps offer -a solution: - -- Multiple tables: We often have several tables of different shapes (for - example, "Customers", "Orders", and "Products" tables) that need to be - processed and assembled into a design matrix ``X``. The target ``y`` may also - be the result of some data processing. Standard scikit-learn estimators do not - support this, as they expect right away a single design matrix ``X`` and a - target array ``y``, with one row per observation. -- DataFrame wrangling: Performing typical DataFrame operations such as - projections, joins, and aggregations should be possible and allow leveraging - the powerful and familiar APIs of `Pandas `_ or - `Polars `_. -- Hyperparameter tuning: Choices of estimators, hyperparameters, and even - the pipeline architecture can be guided by validation scores. Specifying - ranges of possible values outside of the pipeline itself (as in - :class:`~sklearn.model_selection.GridSearchCV`) is difficult in complex - pipelines. -- Iterative development: Building a pipeline step by step while inspecting - intermediate results allows for a short feedback loop and early discovery of - errors. - -In this section we cover all about the skrub Data Ops, from starting out with a -simple example, to more advanced concepts like parameter tuning and and pipeline -validation. +.. currentmodule:: skrub + +Building complete pipelines with DataOps +======================================== + +A skrub DataOp is a complete machine learning pipeline —from data loading and +wrangling to the final prediction— in a single object that can be fitted, tuned, +cross-validated, and saved in a file like any scikit-learn estimator. + +By integrating the whole data processing, DataOps help to validate pipelines +while **avoiding data leakage**, to **tune complex modelling choices**, and to keep +track of important **fitted (learned) state**. + +To solve a machine-learning task we often need to combine multiple operations +such as loading and filtering data, joining tables and computing aggregations, +extracting numerical features, and fitting a classifier or regressor. + +**Storing state**  Each of those operations may need to be fitted: to learn some +information from training data and reuse it to apply consistent transformations +to new data. This is the case for transformers like the +:class:`~sklearn.preprocessing.StandardScaler` and :class:`TableVectorizer` and +estimators like :class:`~sklearn.ensemble.RandomForestClassifier`. + +**Tuning**  Moreover, each processing step may involve decisions that need to be +tuned (*tuning* means finding the value that gives the best predictive +performance), for example: what weather forecast features should I include to +predict the load on an electric grid? How should I encode a product description +to help predict the product's category? What learning rate to set on a +:class:`~sklearn.ensemble.HistGradientBoostingRegressor`? + +**Validation**  Finally, the quality of predictions must be evaluated on +held-out data (with a train/test split or cross-validation), taking care to +**avoid leakage** of test data into the training set. + +Separating the data wrangling from the fitted estimator prevents correctly +handling the tasks above. Skrub DataOps help by binding an arbitrary set of +transformations of any number of inputs in a single estimator. These +transformations can be easily parametrized with tunable choices. The resulting +objects have built-in methods for cross-validation and tuning with either Optuna +or scikit-learn, and for inspecting runs and intermediate results. Once fitted, +they can be saved in a file, loaded, applied to new data as easily as a single +:class:`~sklearn.linear_model.LogisticRegression`. + +.. dropdown:: Going beyond the scikit-learn Pipeline + :color: primary + + To some extent, the DataOps exist for the same reasons as the simpler + scikit-learn :class:`sklearn.pipeline.Pipeline` used in other parts of this + documentation. However the Pipeline is too limited for many real-world problems: + it can only represent a linear sequence of scikit-learn transformers, the design + matrix and target variables must be constructed and divided into training and + testing sets outside of the pipeline and the number of rows cannot change, only + a single table can be handled, hyperparameter choices are difficult to define, + etc. . Skrub DataOps remove those limitations and add several useful features + such as interactive previews and integration with Optuna. Data Ops basic concepts ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ diff --git a/pixi.lock b/pixi.lock index ec4e86ab1..efd60a25b 100644 --- a/pixi.lock +++ b/pixi.lock @@ -1,4 +1,9 @@ -version: 6 +version: 7 +platforms: +- name: linux-64 +- name: osx-64 +- name: osx-arm64 +- name: win-64 environments: check-pyi-diff: channels: @@ -9,34 +14,21 @@ environments: packages: linux-64: - conda: https://conda.anaconda.org/conda-forge/linux-64/_openmp_mutex-4.5-20_gnu.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/adwaita-icon-theme-49.0-unix_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/alsa-lib-1.2.16-hb03c661_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/alsa-lib-1.2.16.1-hb03c661_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/at-spi2-atk-2.38.0-h0630a04_3.tar.bz2 - conda: https://conda.anaconda.org/conda-forge/linux-64/at-spi2-core-2.40.3-h0630a04_0.tar.bz2 - conda: https://conda.anaconda.org/conda-forge/linux-64/atk-1.0-2.38.0-h04ea711_2.conda - 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numpy>=2.0.0 + - pooch ; extra == 'all' + - threadpoolctl ; extra == 'all' + - matplotlib ; extra == 'all' + requires_python: '>=3.12' +- pypi: https://pypi.anaconda.org/scientific-python-nightly-wheels/simple/scipy/1.19.0.dev0/scipy-1.19.0.dev0-cp314-cp314-macosx_12_0_arm64.whl + name: scipy + version: 1.19.0.dev0 + index: https://pypi.anaconda.org/scientific-python-nightly-wheels/simple + requires_dist: + - numpy>=2.0.0 + - pooch ; extra == 'all' + - threadpoolctl ; extra == 'all' + - matplotlib ; extra == 'all' + requires_python: '>=3.12' +- pypi: https://pypi.anaconda.org/scientific-python-nightly-wheels/simple/scipy/1.19.0.dev0/scipy-1.19.0.dev0-cp314-cp314-manylinux_2_27_x86_64.manylinux_2_28_x86_64.whl + name: scipy + version: 1.19.0.dev0 + index: https://pypi.anaconda.org/scientific-python-nightly-wheels/simple + requires_dist: + - numpy>=2.0.0 + - pooch ; extra == 'all' + - threadpoolctl ; extra == 'all' + - matplotlib ; extra == 'all' + requires_python: '>=3.12' +- pypi: https://pypi.anaconda.org/scientific-python-nightly-wheels/simple/scipy/1.19.0.dev0/scipy-1.19.0.dev0-cp314-cp314-win_amd64.whl + name: scipy + version: 1.19.0.dev0 + index: https://pypi.anaconda.org/scientific-python-nightly-wheels/simple + requires_dist: + - numpy>=2.0.0 + - pooch ; extra == 'all' + - threadpoolctl ; extra == 'all' + - matplotlib ; extra == 'all' + requires_python: '>=3.12' diff --git a/pyproject.toml b/pyproject.toml index 5259d8ca9..38991146f 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -55,6 +55,7 @@ dev = [ "jupyterlite-pyodide-kernel", "numpydoc", "pydata-sphinx-theme", + "sphinx-design>=0.6.0", "seaborn", # TODO: unpin sphinx when incmpatibility with autosummary-accessors is fixed: # https://github.com/xarray-contrib/sphinx-autosummary-accessors/issues/165 @@ -111,6 +112,7 @@ matplotlib = "*" pydot = "*" numpydoc = "*" pydata-sphinx-theme = "*" +sphinx-design = "*" plotly = "*" memory_profiler = "*" seaborn = "*"