Source code for ott.geometry.grid

# Copyright OTT-JAX
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
# You may obtain a copy of the License at
# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
# See the License for the specific language governing permissions and
# limitations under the License.
import itertools
from typing import Any, List, NoReturn, Optional, Sequence, Tuple

import jax
import jax.numpy as jnp
import numpy as np

from ott.geometry import costs, geometry, low_rank, pointcloud
from ott.math import utils

__all__ = ["Grid"]

[docs]@jax.tree_util.register_pytree_node_class class Grid(geometry.Geometry): r"""Class describing the geometry of points taken in a Cartesian product. This class implements a geometry in which probability measures are supported on a :math:`d`-dimensional Cartesian grid, a Cartesian product of :math:`d` lists of values, each list being itself of size :math:`n_i`. The transportation cost between points in the grid is assumed to be separable, namely a sum of coordinate-wise cost functions, as in: .. math:: cost(x,y) = \sum_{i=1}^d cost_i(x_i, y_i) where :math:`cost_i`: R x R → R. In such a regime, and despite the fact that the total number :math:`n_{total}` of points in the grid is exponential :math:`d` (namely :math:`\prod_i n_i`), applying a kernel in the context of regularized optimal transport can be carried out in time that is of the order of :math:`n_{total}^{(1+1/d)}` using convolutions, either in the original domain or log-space domain. This class precomputes :math:`d` :math:`n_i` x :math:`n_i` cost matrices (one per dimension) and implements these two operations by carrying out these convolutions one dimension at a time. Args: x: list of arrays of varying sizes, describing the locations of the grid. Locations are provided as a list of arrays, that is :math:`d` vectors of (possibly varying) size :math:`n_i`. The resulting grid is the Cartesian product of these vectors. grid_size: tuple of integers describing grid sizes, namely :math:`(n_1,...,n_d)`. This will only be used if x is None. In that case the grid will be assumed to lie in the hypercube :math:`[0,1]^d`, with the :math:`d` dimensions, described as points regularly sampled in :math:`[0,1]`. cost_fns: a sequence of :math:`d` cost functions, each being a cost taking two reals as inputs to output a real number. num_a: total size of grid. This parameters will be computed from other inputs. grid_dimension: dimension of grid. This parameters will be computed from other inputs. kwargs: keyword arguments for :class:`~ott.geometry.geometry.Geometry`. """ def __init__( self, x: Optional[Sequence[jnp.ndarray]] = None, grid_size: Optional[Sequence[int]] = None, cost_fns: Optional[Sequence[costs.CostFn]] = None, num_a: Optional[int] = None, grid_dimension: Optional[int] = None, **kwargs: Any, ): if ( grid_size is not None and x is not None and num_a is not None and grid_dimension is not None ): self.grid_size = tuple(map(int, grid_size)) self.x = x self.num_a = num_a self.grid_dimension = grid_dimension elif x is not None: self.x = x self.grid_size = tuple(xs.shape[0] for xs in x) self.num_a = self.grid_dimension = len(self.x) elif grid_size is not None: self.grid_size = tuple(map(int, grid_size)) self.x = tuple(jnp.linspace(0, 1, n) for n in self.grid_size) self.num_a = self.grid_dimension = len(self.grid_size) else: raise ValueError("Input either grid_size tuple or grid locations x.") if cost_fns is None: cost_fns = [costs.SqEuclidean()] self.cost_fns = cost_fns self.kwargs = { "num_a": self.num_a, "grid_size": self.grid_size, "grid_dimension": self.grid_dimension } super().__init__(**kwargs) @property def geometries(self) -> List[geometry.Geometry]: """Cost matrices along each dimension of the grid.""" geometries = [] for dimension, cost_fn in itertools.zip_longest( range(self.grid_dimension), self.cost_fns, fillvalue=self.cost_fns[-1] ): x_values = self.x[dimension][:, jnp.newaxis] geom = pointcloud.PointCloud( x_values, cost_fn=cost_fn, epsilon=self._epsilon_init, ) geometries.append(geom) return geometries @property def median_cost_matrix(self) -> NoReturn: """Not implemented.""" raise NotImplementedError("Median cost not implemented for grids.") @property def can_LRC(self) -> bool: # noqa: D102 return True @property def shape(self) -> Tuple[int, int]: # noqa: D102 return self.num_a, self.num_a @property def is_symmetric(self) -> bool: # noqa: D102 return True # Reimplemented functions to be used in regularized OT
[docs] def apply_lse_kernel( self, f: jnp.ndarray, g: jnp.ndarray, eps: float, vec: Optional[jnp.ndarray] = None, axis: int = 0 ) -> jnp.ndarray: """Apply grid kernel in log space. See notes in parent class for use case. Reshapes vector inputs below as grids, applies kernels onto each slice, and then expands the outputs as vectors. More implementation details in :cite:`schmitz:18`. Args: f: jnp.ndarray, a vector of potentials g: jnp.ndarray, a vector of potentials eps: float, regularization strength vec: jnp.ndarray, if needed, a vector onto which apply the kernel weighted by f and g. axis: axis (0 or 1) along which summation should be carried out. Returns: a vector, the result of kernel applied in lse space onto vec. """ f, g = jnp.reshape(f, self.grid_size), jnp.reshape(g, self.grid_size) if vec is not None: vec = jnp.reshape(vec, self.grid_size) if axis == 0: f, g = g, f for dimension in range(self.grid_dimension): g, vec = self._apply_lse_kernel_one_dimension(dimension, f, g, eps, vec) g -= jnp.where(jnp.isfinite(f), f, 0) if vec is None: vec = jnp.array(1.0) return g.ravel(), vec.ravel()
def _apply_lse_kernel_one_dimension(self, dimension, f, g, eps, vec=None): """Permute axis & apply the kernel on a single slice.""" indices = np.arange(self.grid_dimension) indices[dimension], indices[0] = 0, dimension f, g = jnp.transpose(f, indices), jnp.transpose(g, indices) centered_cost = ( f[:, jnp.newaxis, ...] + g[jnp.newaxis, ...] - jnp.expand_dims( self.geometries[dimension].cost_matrix, axis=tuple(range(2, 1 + self.grid_dimension)) ) ) / eps if vec is not None: vec = jnp.transpose(vec, indices) softmax_res, softmax_sgn = utils.logsumexp( centered_cost, b=vec, axis=1, return_sign=True ) return eps * jnp.transpose(softmax_res, indices), jnp.transpose(softmax_sgn, indices) softmax_res = eps * utils.logsumexp(centered_cost, axis=1) return jnp.transpose(softmax_res, indices), None def _apply_cost_to_vec( self, vec: jnp.ndarray, axis: int = 0, fn=None ) -> jnp.ndarray: r"""Apply grid's cost matrix (without instantiating it) to a vector. The `apply_cost` operation on grids rests on the following identity. If it were to be cast as a [num_a, num_a] matrix, the corresponding cost matrix :math:`C` would be a sum of `grid_dimension` matrices, each of the form (here for the j-th slice) :math:`\tilde{C}_j : = 1_{n_1} \otimes \dots \otimes C_j \otimes 1_{n_d}` where each :math:`1_{n}` is the :math:`n\times n` square matrix full of 1's. Applying :math:`\tilde{C}_j` on a vector grid consists in carrying a tensor multiplication on the dimension of that vector reshaped as a grid, followed by a summation on all other axis while keeping dimensions. That identity is a generalization of the formula :math:`(1_{n} \otimes A) vec(X) = vec( A X 1_n)` where the last multiplication by the matrix of ones is equivalent to summation while keeping dimensions. Args: vec: jnp.ndarray, flat vector of total size prod(grid_size). axis: axis 0 if applying transpose costs, 1 if using the original cost. fn: function optionally applied to cost matrix element-wise, before the dot product. Returns: A jnp.ndarray corresponding to cost x matrix """ vec = jnp.reshape(vec, self.grid_size) accum_vec = jnp.zeros_like(vec) indices = list(range(1, self.grid_dimension)) for dimension, geom in enumerate(self.geometries): cost = geom.cost_matrix ind = indices.copy() ind.insert(dimension, 0) if axis == 0: cost = cost.T accum_vec += jnp.sum( jnp.tensordot(cost, vec, axes=([0], [dimension])), axis=indices, keepdims=True ).transpose(ind) return accum_vec.ravel()
[docs] def apply_kernel( self, scaling: jnp.ndarray, eps: Optional[float] = None, axis: Optional[int] = None ) -> jnp.ndarray: """Apply grid kernel on scaling vector. See notes in parent class for use. Reshapes scaling vector as a grid, applies kernels onto each slice, and then ravels backs the output as a vector. More implementation details in :cite:`schmitz:18`, Args: scaling: jnp.ndarray, a vector of scaling (>0) values. eps: float, regularization strength axis: axis (0 or 1) along which summation should be carried out. Returns: a vector, the result of kernel applied onto scaling. """ scaling = jnp.reshape(scaling, self.grid_size) indices = list(range(1, self.grid_dimension)) for dimension, geom in enumerate(self.geometries): kernel = geom.kernel_matrix kernel = kernel if eps is None else kernel ** (self.epsilon / eps) ind = indices.copy() ind.insert(dimension, 0) scaling = jnp.tensordot( kernel, scaling, axes=([0], [dimension]) ).transpose(ind) return scaling.ravel()
[docs] def transport_from_potentials( self, f: jnp.ndarray, g: jnp.ndarray, axis: int = 0 ) -> NoReturn: """Not implemented, use :meth:`apply_transport_from_potentials` instead.""" raise ValueError( "Grid geometry cannot instantiate a transport matrix, use", " apply_transport_from_potentials(...) if you wish to ", " apply the transport matrix to a vector, or use a point " " cloud geometry instead" )
[docs] def transport_from_scalings( self, f: jnp.ndarray, g: jnp.ndarray, axis: int = 0 ) -> NoReturn: """Not implemented, use :meth:`apply_transport_from_scalings` instead.""" raise ValueError( "Grid geometry cannot instantiate a transport matrix, use ", "apply_transport_from_scalings(...) if you wish to ", "apply the transport matrix to a vector, or use a point " "cloud geometry instead." )
[docs] def subset( self, src_ixs: Optional[jnp.ndarray], tgt_ixs: Optional[jnp.ndarray] ) -> NoReturn: """Not implemented.""" raise NotImplementedError("Subsetting is not implemented for grids.")
[docs] def mask( self, src_mask: Optional[jnp.ndarray], tgt_mask: Optional[jnp.ndarray], mask_value: float = 0., ) -> NoReturn: """Not implemented.""" raise NotImplementedError("Masking is not implemented for grids.")
[docs] @classmethod def prepare_divergences( cls, *args: Any, static_b: bool = False, **kwargs: Any ) -> Tuple["Grid", ...]: """Instantiate the geometries used for a divergence computation.""" grid_size = kwargs.pop("grid_size", None) x = kwargs.pop("x", args) sep_grid = cls(x=x, grid_size=grid_size, **kwargs) size = 2 if static_b else 3 return tuple(sep_grid for _ in range(size))
@property def dtype(self) -> jnp.dtype: # noqa: D102 return self.x[0].dtype def tree_flatten(self): # noqa: D102 return (self.x, self.cost_fns, self._epsilon_init), self.kwargs @classmethod def tree_unflatten(cls, aux_data, children): # noqa: D102 return cls( x=children[0], cost_fns=children[1], epsilon=children[2], **aux_data )
[docs] def to_LRCGeometry( self, scale: float = 1.0, **kwargs: Any, ) -> low_rank.LRCGeometry: """Converts grid to low-rank geometry. Conversion is carried out by taking advantage of the fact that the true cost matrix of a grid geometry is a sum of Kronecker products of local cost matrices (for each dimension) with matrices of 1's (both on left and right sides) of varying dimension. Each of the matrices in that sum can be factorized if each of these cost matrices can be factorized, which we do by forcing a conversion to a low rank geometry object. Args: scale: Value used to rescale the factors of the low-rank geometry. Useful when this geometry is used in the linear term of fused GW. kwargs: Keyword arguments, such as ``rank``, to :meth:`~ott.geometry.geometry.Geometry.to_LRCGeometry` used when geometries on each slice are not low-rank. Returns: :class:`~ott.geometry.low_rank.LRCGeometry` object. """ cost_1, cost_2 = [], [] for dimension, geom in enumerate(self.geometries): # An overall low-rank conversion of the cost matrix on a grid, to an # object of :class:`~ott.geometry.low_rank.LRCGeometry`, necesitates an # exact low-rank matrix decompisition of the cost matrix of each slice # of that grid, even if costs on such slices are not low-rank. # The idea here is that even if the cost matrix on slice `i` is full rank # `n_i`, we are better off doing 2 redundant `n_i x n_i` matrix products, # because this is the only way to access to an overall low-rank # factorization for the entire cost matrix. To get such an exact # decomposition, the parameter `rank` is set to `0`, triggering a full # singular value decomposition if needed. geom = geom.to_LRCGeometry(rank=0, scale=scale, **kwargs) c_1, c_2 = geom.cost_1, geom.cost_2 l, r = self.grid_size[:dimension], self.grid_size[dimension + 1:] l = int( r = int( cost_1.append( jnp.kron(jnp.ones((l, 1)), jnp.kron(c_1, jnp.ones((r, 1),))) ) cost_2.append( jnp.kron(jnp.ones((l, 1)), jnp.kron(c_2, jnp.ones((r, 1),))) ) cost_1 = jnp.concatenate(cost_1, axis=-1) cost_2 = jnp.concatenate(cost_2, axis=-1) return low_rank.LRCGeometry( cost_1=cost_1, cost_2=cost_2, scale_factor=scale, epsilon=self._epsilon_init, relative_epsilon=self._relative_epsilon, scale_cost=self._scale_cost, src_mask=self.src_mask, tgt_mask=self.tgt_mask, )