Grouper object design doc #8510

dcherian · 2023-12-02T04:56:54Z

Rendered version here

@pydata/xarray I've been poking at this on and off for a year now and finally figured out how to do it cleanly (#8509).

I wrote up a design doc for Grouper objects that allow custom conversion of DataArrays to integer group codes, following the NEP template (which is absolutely great!). Such Grouper objects allow us to generalize the GroupBy interface to a much larger class of problems, and eventually provide a nice path to grouping by multiple variables (#6610)

#8509 implements two custom Groupers for you to try out :)

import xarray as xr
from xarray.core.groupers import SeasonGrouper, SeasonResampler

ds = xr.tutorial.open_dataset("air_temperature")

# custom seasons! 
ds.air.groupby(time=SeasonGrouper(["JF", "MAM", "JJAS", "OND"])).mean()

ds.air.resample(time=SeasonResampler(["DJF", "MAM", "JJAS", "ON"])).count()

All comments are welcome,

there are a couple of specific API and design decisions to be made. I'll make some comments pointing these out.
I'm also curious about what Grouper objects we should provide in Xarray.

cc @ilan-gold @ivirshup @aulemahal @tomvothecoder @jbusecke @katiedagon - it would be good to hear what "Groupers" would be useful for your work / projects. I bet you already have examples that fit this proposal

dcherian · 2023-12-02T04:57:37Z

design_notes/grouper_objects.md

+ [0,   0,    0,   1, 1]]
+```
+
+### The `preferred_chunks` method (?)


Quite speculative but seems cool!

dcherian · 2023-12-02T04:59:00Z

design_notes/grouper_objects.md

+2. Merge existing two class implementation to a single Grouper class
+   1. This design was implemented in [this PR](https://github.com/pydata/xarray/pull/7206) to account for some annoying data dependencies.
+   2. See [PR](https://github.com/pydata/xarray/pull/8509)
+3. Clean up what's returned by `factorize` methods.


This needs input on what we expect custom factorize methods to implement.

it's probably best to try implementing the most important use cases from the lists you've been assembling: by doing so I believe we can figure out the most important ones.

dcherian · 2023-12-02T04:59:14Z

design_notes/grouper_objects.md

+3. Clean up what's returned by `factorize` methods.
+   1. A solution here might be to have `group_indices: Mapping[int, Sequence[int]]` be a mapping from group index in `full_index` to a sequence of integers.
+   2. Return a `namedtuple` or `dataclass` from existing Grouper factorize methods to facilitate API changes in the future.
+4. Figure out what to pass to `factorize`


Could use some input here too, requires some internal cleanup.

dcherian · 2023-12-02T04:59:22Z

design_notes/grouper_objects.md

+4. Figure out what to pass to `factorize`
+   1. Xarray eagerly reshapes nD variables to 1D. This is an implementation detail we need not expose.
+   2. When grouping by an unindexed variable Xarray passes a `_DummyGroup` object. This seems like something we don't want in the public interface. We could special case "internal" Groupers to preserve the optimizations in `UniqueGrouper`.
+5. Grouper objects will exposed under the `xr.groupers` Namespace. At first these will include `UniqueGrouper`, `BinGrouper`, and `TimeResampler`.


Thoughts on the namespace? And what other "groupers" would be useful?

That seems fine to me. We'd need to figure out which groupers to declare out-of-scope for inclusion in xarray itself, though.

dcherian · 2023-12-02T04:59:52Z

design_notes/grouper_objects.md

+   2. When grouping by an unindexed variable Xarray passes a `_DummyGroup` object. This seems like something we don't want in the public interface. We could special case "internal" Groupers to preserve the optimizations in `UniqueGrouper`.
+5. Grouper objects will exposed under the `xr.groupers` Namespace. At first these will include `UniqueGrouper`, `BinGrouper`, and `TimeResampler`.
+
+## Alternatives


We discussed this at a dev meeting a while ago, but would be good to rethink and commit to a path now.

dcherian · 2023-12-02T05:00:18Z

design_notes/grouper_objects.md

+        return weights
+```
+
+### The `factorize` method


Is there a better name? "encode"? "to_codes"? "label"? "to_integer_labels"?

+1 for something involving "labels", as IIUC this method is about grouping coordinate "labels" into common groups

.find_groups()? IIUC The goal of a Grouper is to find and extract the groups from a variable? Assuming that this method returns all the information needed to represent the groups, wouldn't it be better to encapsulate the returned items in an instance of a simple dataclass Groups?

And maybe rename the method argument from group to var? I find "group" a bit confusing here... It is more a variable that possibly contains groups of a certain kind.

class MyGrouper(Grouper): def find_groups(self, var: Variable) -> Groups: ... return Groups(...)

I kind of like find_groups. (As an aside this maybe does not depend so much, as this method will almost only be used internally?)

I agree. In flox I use by

I'm a bit late, but throughout the document you're using the term "factorize" when you talk about constructing an array of integer indices for the "split" step, so maybe that means that using factorize as the method name would be fine?

I didn't like factorize because no one knows what it means :) AFAICT pandas chose that name, and I haven't seen it used anywhere else. I think label_groups would be best, and most easy to understand for a new user.

okay, that makes sense. However, since this is advanced API I think we can require people to learn the new meaning, which is not actually new since we're borrowing from pandas (we could take split_indices, to_split_indices or just .split if we wanted to stay closer to "split-apply-combine", though).

What does other "split-apply-combine" software call this? From what I can tell:

polars: to_physical (I don't get what the background there is)

dataframes.jl: compute_indices

dcherian · 2023-12-02T05:00:33Z

design_notes/grouper_objects.md

+There is some redundancy here since `unique_coord` is always equal to or a subset of `full_index`.
+We can clean this up (see Implementation below).
+
+### The `weights` method (?)


"to_weights"?

"compute_weights"? "find_weights"?

dcherian · 2023-12-02T05:05:46Z

design_notes/grouper_objects.md

+For monthly means, since the period of repetition of labels is 12, the Grouper might choose possible chunk sizes of `((2,),(3,),(4,),(6,))`.
+For resampling, the Grouper could choose to resample to a multiple or an even fraction of the resampling frequency.
+
+## Related work


Very interested in what else is out there.

sklearn's clustering?
https://scikit-learn.org/stable/modules/clustering.html#clustering

design_notes/grouper_objects.md

mathause

Very excited about this! Especially the potential for weighted groupby!

design_notes/grouper_objects.md

mathause · 2023-12-02T18:52:34Z

design_notes/grouper_objects.md

+        return weights
+```
+
+### The `factorize` method


I kind of like find_groups. (As an aside this maybe does not depend so much, as this method will almost only be used internally?)

tomvothecoder · 2023-12-04T20:00:32Z

This is excellent and exciting work @dcherian! These new features will definitely be useful in xCDAT. A few of the top of my head include:

Custom seasons -- as mentioned in this PR, there is an xCDAT PR for this feature but it hasn't made much progress recently.
Grouping by multiple variables -- many xCDAT's temporal APIs group by multiple time frequencies (e.g., here). We had to use Pandas since Xarray does't support this yet, which makes implementation more complex (e.g., here).
Weighted grouping average -- xCDAT's temporal and spatial averaging APIs have logic for applying weights. A single Xarray line might reduce the implementation complexity (e.g., here).

For the custom season grouping feature, will it include the ability to group across calendar years as mentioned in this xCDAT issue?

Also, I'd be happy to experiment with this feature whenever I get some time.

tomvothecoder · 2023-12-04T20:06:34Z

For the custom season grouping feature, will it include the ability to group across calendar years as mentioned in this xCDAT xCDAT/xcdat#416

I just saw "Support seasons that span a year-end." in the design doc!

dcherian · 2023-12-04T20:26:18Z

design_notes/grouper_objects.md

+1. A new `SpaceResampler` would allow specifying resampling spatial dimensions.  ([issue](https://github.com/pydata/xarray/issues/4008))
+2. `RollingTimeResampler` would allow rolling-like functionality that understands timestamps ([issue](https://github.com/pydata/xarray/issues/3216))
+3. A `QuantileBinGrouper` to abstract away `pd.cut` ([issue](https://github.com/pydata/xarray/discussions/7110))
+4. A `SeasonGrouper` and `SeasonResampler` would abstract away common annoyances with such calculations today


Prototype Implemented here: https://github.com/dcherian/xarray/blob/grouper-public/xarray/core/groupers.py

cc @tomvothecoder

ivirshup · 2023-12-05T10:32:04Z

Looks cool!

I would like to second a desire for "Grouping by multiple variables". In our use case we often want to do something like "group cells by patient_status and cell_type". Maybe this is a ComposedGrouper or ProductGrouper?

Another feature (which is admittedly less common, and may be out of scope) is support for MultiLabel groupers – e.g the kinds of labels from scikit-multilearn. This means that a single observation can be present in more than one group. This is a little similar to rolling groupers, just not based on position.

jbusecke · 2023-12-05T16:32:47Z

This looks awesome, but I will have to go through it in more detail.
I think the most immedate advanced groupby operations I can think of are on the roadmap:

Weighted average on grouped lon/lat values
Basically absorbing xhistogram (multidimensionally grouped cells by variables/coordinates values)

dcherian · 2023-12-05T17:02:43Z

Thanks for the input, looks like we have great support for the idea.

I have been thinking that there's lots of redundancy in what's returned by factorize. Let me think about how to reduce that.

Grouping by multiple variables -- many xCDAT's temporal APIs group by multiple time frequencies (e.g., here).

second a desire for "Grouping by multiple variables"

@ivirshup @tomvothecoder This is already supported in flox!. It'll be a while before Xarray gets there.

MultiLabel groupers – e.g the kinds of labels from scikit-multilearn... This is a little similar to rolling groupers, just not based on position.

Yup, this is just a special "factorize" / "weights" generation problem which will be encapsulated by these Grouper objects. The exact API that would work is still up for debate but we can enable that usecase.

Co-authored-by: Mathias Hauser <mathause@users.noreply.github.com>

shoyer · 2023-12-05T17:46:29Z

design_notes/grouper_objects.md

+### The `weights` method (?)
+
+The proposed `weights` method is optional and unimplemented today.
+Groupers with `weights` will allow composing `weighted` and `groupby` ([issue](https://github.com/pydata/xarray/issues/3937)).


weights seems potentially useful, but I'm not sure we need it for composing weighted() and groupby(). For example, you could implement x.weighted(w).groupby(k).mean() with something like (x * w).groupby(k).sum() / w.groupby(k).sum(). This would likely be more efficient, too, at least if the grouped over dimension is large.

I agree with your implementation point but the weights can depend on the parameters to the Grouper object. For example a time bounds-aware resampling would have non-uniform weights, (and the Grouper object is more of a Regridder object). Adding the weights method would allow us to encapsulate that functionality.

shoyer · 2023-12-05T17:48:49Z

design_notes/grouper_objects.md

+
+The proposed `weights` method is optional and unimplemented today.
+Groupers with `weights` will allow composing `weighted` and `groupby` ([issue](https://github.com/pydata/xarray/issues/3937)).
+The `weights` method should return an appropriate array of weights such that the following property is satisfied


If we want to allow these operations to be efficient, we should definitely allow and encourage returning weights as sparse arrays.

shoyer · 2023-12-05T18:08:08Z

design_notes/grouper_objects.md

+This allows reuse of Grouper objects, example
+```python
+grouper = BinGrouper(...)
+ds.groupby(x=grouper, y=grouper)
+```


Are there cases where reusing Groupers would actually be useful? I think this is mostly just about a syntax.

I had one where I wanted to use the same bin specification for two variables. But I agree that its minor.

Nominally every property on the grouper is independent of the data variable it is applied to. I think that motivated my suggestion to not encapsulate the data variable in the grouper. But every method on the grouper relies on the data variable as input. So 🤷🏾‍♂️ .

Do you have any advice here on how to think about the coupling/decoupling?

shoyer · 2023-12-05T18:09:57Z

design_notes/grouper_objects.md

+grouper = BinGrouper(...)
+ds.groupby(x=grouper, y=grouper)
+```
+but requires that all variables being grouped by (`x` and `y` above) are present in Dataset `ds`. This does not seem like a bad requirement.


I agree, this is probably fine. The variables can also be coordinates (e.g., on a DataArray).

If we go with that, how would we support variables that don't align with the dataset? I was under the impression that that currently works (not sure, though). If we require a new dimension name for the grouper variable that would be fine with me, but it's also something we should explicitly state.

how would we support variables that don't align with the dataset?

We don't. We use an "exact" join today:

xarray/xarray/core/groupby.py

Lines 616 to 620 in 41d33f5

if isinstance(group, DataArray):

try:

align(obj, group, join="exact", copy=False)

except ValueError:

raise ValueError(error_msg)

in that case sounds good to me, .assign_coords({name: arr}) is not that much more to write.

shoyer · 2023-12-05T18:11:49Z

design_notes/grouper_objects.md

+### The `factorize` method
+Today, the `factorize` method takes as input the group variable and returns 4 variables (I propose to clean this up below):
+1. `codes`: An array of same shape as the `group` with int dtype. NaNs in `group` are coded by `-1` and ignored later.
+2. `group_indices` is a list of index location of `group` elements that belong to a single group.


Does this need to be part of the interface? I think it can be calculated from codes if necessary.

I agree that it can be calculated.

We'd lose an optimization where the current code uses slices for resampling, and unindexed coordinates. I think it's valuable to preserve the former at least. What do you think of this function returning a named tuple with an optional indices property. That way, Groupers can opt in to optimizing the indices, potentially reusing any intermediate step they've computed for generating the codes

I think returning a dataclass with some optional fields would indeed be a nice way to handle this. It would also be forward compatible with any future interface changes.

ivirshup · 2023-12-06T10:55:39Z

"Grouping by multiple variables"

It'll be a while before Xarray gets there.

What's the issue here for xarray?

MultiLabel groupers

The exact API that would work is still up for debate but we can enable that usecase.

I would really like to see some compatibility with scikit-learn here, where these are represented as a binary matrix where each column is a mask for that class (docs).

aulemahal · 2023-12-06T20:31:15Z

design_notes/grouper_objects.md

+2. scikit-downscale provides [`PaddedDOYGrouper`](
+https://github.com/pangeo-data/scikit-downscale/blob/e16944a32b44f774980fa953ea18e29a628c71b8/skdownscale/pointwise_models/groupers.py#L19)


We would be quite happy to have this directly in xarray! We have are own implementation at xclim (https://github.com/Ouranosinc/xclim/blob/b905e5529f2757a49f4485b7713b0ef01a45df2c/xclim/sdba/base.py#L103) but it's kind of a mess. Grouping per time period with a window is very useful and common in model output statistics.

keewis · 2024-01-02T09:59:30Z

design_notes/grouper_objects.md

+        return weights
+```
+
+### The `factorize` method


I'm a bit late, but throughout the document you're using the term "factorize" when you talk about constructing an array of integer indices for the "split" step, so maybe that means that using factorize as the method name would be fine?

keewis · 2024-01-02T10:11:35Z

design_notes/grouper_objects.md

+grouper = BinGrouper(...)
+ds.groupby(x=grouper, y=grouper)
+```
+but requires that all variables being grouped by (`x` and `y` above) are present in Dataset `ds`. This does not seem like a bad requirement.


If we go with that, how would we support variables that don't align with the dataset? I was under the impression that that currently works (not sure, though). If we require a new dimension name for the grouper variable that would be fine with me, but it's also something we should explicitly state.

keewis · 2024-01-02T10:41:37Z

design_notes/grouper_objects.md

+2. Merge existing two class implementation to a single Grouper class
+   1. This design was implemented in [this PR](https://github.com/pydata/xarray/pull/7206) to account for some annoying data dependencies.
+   2. See [PR](https://github.com/pydata/xarray/pull/8509)
+3. Clean up what's returned by `factorize` methods.


it's probably best to try implementing the most important use cases from the lists you've been assembling: by doing so I believe we can figure out the most important ones.

keewis · 2024-01-02T10:43:39Z

design_notes/grouper_objects.md

+4. Figure out what to pass to `factorize`
+   1. Xarray eagerly reshapes nD variables to 1D. This is an implementation detail we need not expose.
+   2. When grouping by an unindexed variable Xarray passes a `_DummyGroup` object. This seems like something we don't want in the public interface. We could special case "internal" Groupers to preserve the optimizations in `UniqueGrouper`.
+5. Grouper objects will exposed under the `xr.groupers` Namespace. At first these will include `UniqueGrouper`, `BinGrouper`, and `TimeResampler`.


That seems fine to me. We'd need to figure out which groupers to declare out-of-scope for inclusion in xarray itself, though.

keewis · 2024-01-02T10:54:18Z

design_notes/grouper_objects.md

+1. A new `SpaceResampler` would allow specifying resampling spatial dimensions.  ([issue](https://github.com/pydata/xarray/issues/4008))
+2. `RollingTimeResampler` would allow rolling-like functionality that understands timestamps ([issue](https://github.com/pydata/xarray/issues/3216))


How fundamentally different are space and time resampling? If the difference is small enough (units / step size), would it be possible to merge both into a single Resampler Grouper object? Then it might also be possible to apply this to coordinates with physical dimensions other than space / time.

Yes this could be done, they're the same, its just the user interface that could be different. For time it's nice to write freq="M" and for space spacing=2.5 (?). The other arguments carry over but for time they can be timedelta or datetime objects. So it feels nice to separate them for easy validation, and makes the user code more readable.

My main point was that we might want to resample using (numeric?) coordinates that are neither time nor space, but "spacing" might be appropriate in that case, as well? In which case we'd only need a general "Resampler" and a specialized "TimeResampler" (4 in total: Resampler / RollingResampler and TimeResampler / RollingTimeResampler). Unless I'm missing something?

resample using (numeric?) coordinates that are neither time nor space, but "spacing" might be appropriate in that case, as well

Ah yes, agree! The Resampler is really just a convenient wrapper around BinGrouper

Toward pydata#8510 1. Rename to Resampler from ResampleGrouper 2. Move code from common.resample to TimeResampler

* main: (31 commits) correctly encode/decode _FillValues/missing_values/dtypes for packed data (pydata#8713) Expand use of `.oindex` and `.vindex` (pydata#8790) Return a dataclass from Grouper.factorize (pydata#8777) [skip-ci] Fix upstream-dev env (pydata#8839) Add dask-expr for windows envs (pydata#8837) [skip-ci] Add dask-expr dependency to doc.yml (pydata#8835) Add `dask-expr` to environment-3.12.yml (pydata#8827) Make list_chunkmanagers more resilient to broken entrypoints (pydata#8736) Do not attempt to broadcast when global option ``arithmetic_broadcast=False`` (pydata#8784) try to get the `upstream-dev` CI to complete again (pydata#8823) Bump the actions group with 1 update (pydata#8818) Update documentation for clarity (pydata#8817) DOC: link to zarr.convenience.consolidate_metadata (pydata#8816) Refactor Grouper objects (pydata#8776) Grouper object design doc (pydata#8510) Bump the actions group with 2 updates (pydata#8804) tokenize() should ignore difference between None and {} attrs (pydata#8797) fix: remove Coordinate from __all__ in xarray/__init__.py (pydata#8791) Fix non-nanosecond casting behavior for `expand_dims` (pydata#8782) Migrate treenode module. (pydata#8757) ...

* main: (42 commits) correctly encode/decode _FillValues/missing_values/dtypes for packed data (pydata#8713) Expand use of `.oindex` and `.vindex` (pydata#8790) Return a dataclass from Grouper.factorize (pydata#8777) [skip-ci] Fix upstream-dev env (pydata#8839) Add dask-expr for windows envs (pydata#8837) [skip-ci] Add dask-expr dependency to doc.yml (pydata#8835) Add `dask-expr` to environment-3.12.yml (pydata#8827) Make list_chunkmanagers more resilient to broken entrypoints (pydata#8736) Do not attempt to broadcast when global option ``arithmetic_broadcast=False`` (pydata#8784) try to get the `upstream-dev` CI to complete again (pydata#8823) Bump the actions group with 1 update (pydata#8818) Update documentation for clarity (pydata#8817) DOC: link to zarr.convenience.consolidate_metadata (pydata#8816) Refactor Grouper objects (pydata#8776) Grouper object design doc (pydata#8510) Bump the actions group with 2 updates (pydata#8804) tokenize() should ignore difference between None and {} attrs (pydata#8797) fix: remove Coordinate from __all__ in xarray/__init__.py (pydata#8791) Fix non-nanosecond casting behavior for `expand_dims` (pydata#8782) Migrate treenode module. (pydata#8757) ...

Grouper object design doc

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Refactor resampling.

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Toward pydata#8510 1. Rename to Resampler from ResampleGrouper 2. Move code from common.resample to TimeResampler

This was referenced Feb 22, 2024

Refactor Grouper objects #8776

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Return a dataclass from Grouper.factorize #8777

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dcherian merged commit cb09522 into pydata:main Mar 6, 2024
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dcherian deleted the grouper-proposal branch March 6, 2024 02:27

	if isinstance(group, DataArray):
	try:
	align(obj, group, join="exact", copy=False)
	except ValueError:
	raise ValueError(error_msg)

		2. scikit-downscale provides [`PaddedDOYGrouper`](
		https://github.com/pangeo-data/scikit-downscale/blob/e16944a32b44f774980fa953ea18e29a628c71b8/skdownscale/pointwise_models/groupers.py#L19)

		1. A new `SpaceResampler` would allow specifying resampling spatial dimensions. ([issue](https://github.com/pydata/xarray/issues/4008))
		2. `RollingTimeResampler` would allow rolling-like functionality that understands timestamps ([issue](https://github.com/pydata/xarray/issues/3216))

Grouper object design doc #8510

Grouper object design doc #8510

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