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tfp.positive_semidefinite_kernels.PositiveSemidefiniteKernel

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Class PositiveSemidefiniteKernel

Abstract base class for positive semi-definite kernel functions.

Aliases:

Background

For any set S, a real- (or complex-valued) function k on the Cartesian product S x S is called positive semi-definite if we have

sum_i sum_j (c[i]*) c[j] k(x[i], x[j]) >= 0

for any finite collections {x[1], ..., x[N]} in S and {c[1], ..., c[N]} in the reals (or the complex plane). '*' denotes the complex conjugate, in the complex case.

Some examples:

  • S is R, and k(s, t) = (s - a) (t - b), where a, b are in R. This corresponds to a linear kernel.
  • S is R^+ U {0}, and k(s, t) = min(s, t). This corresponds to a kernel for a Wiener process.
  • S is the set of strings over an alphabet A = {c1, ... cC}, and k(s, t) is defined via some similarity metric over strings.

We model positive semi-definite functions (kernels, in common machine learning parlance) as classes with 3 primary public methods: apply, matrix, and tensor.

apply computes the value of the kernel function at a pair of (batches of) input locations. It is the more "low-level" operation: matrix and tensor are implemented in terms of apply.

matrix computes the value of the kernel pairwise on two (batches of) lists of input examples. When the two collections are the same the result is called the Gram (or Gramian) matrix (https://en.wikipedia.org/wiki/Gramian_matrix).

tensor generalizes matrix, taking rank k1 and k2 collections of input examples to a rank k1 + k2 collection of kernel values.

Kernel Parameter Shape Semantics

PositiveSemidefiniteKernel implementations support batching of kernel parameters and broadcasting of these parameters across batches of inputs. This allows, for example, creating a single kernel object which acts like a collection of kernels with different parameters. This might be useful for, e.g., for exploring multiple random initializations in parallel during a kernel parameter optimization procedure.

The interaction between kernel parameter shapes and input shapes (see below) is somewhat subtle. The semantics are designed to make the most common use cases easy, while not ruling out more intricate control. The overarching principle is that kernel parameter batch shapes must be broadcastable with input batch shapes (see below). Examples are provided in the method-level documentation.

Input Shape Semantics

PositiveSemidefiniteKernel methods each support a notion of batching inputs; see the method-level documentation for full details; here we describe the overall semantics of input shapes. Inputs to PositiveSemidefiniteKernel methods partition into 3 pieces:

[b1, ..., bB, e1, ..., eE, f1, ..., fF]
'----------'  '---------'  '---------'
     |             |            '-- Feature dimensions
     |             '-- Example dimensions
     '-- Batch dimensions
  • Feature dimensions correspond to the space over which the kernel is defined; in typical applications inputs are vectors and this part of the shape is rank-1. For example, if our kernel is defined over R^2 x R^2, each input is a 2-D vector (a rank-1 tensor of shape [2,]) so that F = 1, [f1, ..., fF] = [2]. If we defined a kernel over DxD matrices, its domain would be R^(DxD) x R^(DxD), we would have F = 2 and [f1, ..., fF] = [D, D]. Feature shapes of inputs should be the same, but no exception will be raised unless they are broadcast-incompatible.
  • Batch dimensions describe collections of inputs which in some sense have nothing to do with each other, but may be coupled to batches of kernel parameters. It's required that batch dimensions of inputs broadcast with each other, and with the kernel's overall batch shape.
  • Example dimensions are shape elements which represent a collection of inputs that in some sense "go together" (whereas batches are "independent"). The exact semantics are different for the apply, matrix and tensor methods (see method-level doc strings for more details). apply combines examples together pairwise, much like the python built-in zip. matrix combines examples pairwise for all pairs of elements from two rank-1 input collections (lists), ie, it applies the kernel to all elements in the cross-product of two lists of examples. tensor further generalizes matrix to higher rank collections of inputs. Only matrix strictly requires example dimensions to be present (and to be exactly rank 1), although the typical usage of apply (eg, building a matrix diagonal) will also have example_ndims 1.
Examples
import tensorflow_probability as tfp

# Suppose `SomeKernel` acts on vectors (rank-1 tensors), ie number of
# feature dimensions is 1.
scalar_kernel = tfp.math.psd_kernels.SomeKernel(param=.5)
scalar_kernel.batch_shape
# ==> []

# `x` and `y` are batches of five 3-D vectors:
x = np.ones([5, 3], np.float32)
y = np.ones([5, 3], np.float32)
scalar_kernel.apply(x, y).shape
# ==> [5]

scalar_kernel.matrix(x, y).shape
# ==> [5, 5]

Now we can consider a kernel with batched parameters:

batch_kernel = tfp.math.psd_kernels.SomeKernel(param=[.2, .5])
batch_kernel.batch_shape
# ==> [2]

# `x` and `y` are batches of five 3-D vectors:
x = np.ones([5, 3], np.float32)
y = np.ones([5, 3], np.float32)

batch_kernel.apply(x, y).shape
# ==> Error! [2] and [5] can't broadcast.
# We could solve this by telling `apply` to treat the 5 as an example dim:

batch_kernel.apply(x, y, example_ndims=1).shape
# ==> [2, 5]

# Note that example_ndims is implicitly 1 for a call to `matrix`, so the
# following just works:
batch_kernel.matrix(x, y).shape
# ==> [2, 5, 5]

__init__

View source

__init__(
    feature_ndims,
    dtype=None,
    name=None,
    validate_args=False
)

Construct a PositiveSemidefiniteKernel (subclass) instance.

Args:

  • feature_ndims: Python integer indicating the number of dims (the rank) of the feature space this kernel acts on.
  • dtype: DType on which this kernel operates.
  • name: Python str name prefixed to Ops created by this class. Default: subclass name.
  • validate_args: Python bool, default False. When True kernel parameters are checked for validity despite possibly degrading runtime performance. When False invalid inputs may silently render incorrect outputs.

Raises:

  • ValueError: if feature_ndims is not an integer greater than 0 Inputs to PositiveSemidefiniteKernel methods partition into 3 pieces:
[b1, ..., bB, e1, ..., eE, f1, ..., fF]
'----------'  '---------'  '---------'
     |             |            '-- Feature dimensions
     |             '-- Example dimensions
     '-- Batch dimensions

The feature_ndims argument declares how many of the right-most shape dimensions belong to the feature dimensions. This enables us to predict which shape dimensions will be 'reduced' away during kernel computation.

Properties

batch_shape

The batch_shape property of a PositiveSemidefiniteKernel.

This property describes the fully broadcast shape of all kernel parameters. For example, consider an ExponentiatedQuadratic kernel, which is parameterized by an amplitude and length_scale:

exp_quad(x, x') := amplitude * exp(||x - x'||**2 / length_scale**2)

The batch_shape of such a kernel is derived from broadcasting the shapes of amplitude and length_scale. E.g., if their shapes were

amplitude.shape = [2, 1, 1]
length_scale.shape = [1, 4, 3]

then exp_quad's batch_shape would be [2, 4, 3].

Note that this property defers to the private _batch_shape method, which concrete implementation sub-classes are obliged to provide.

Returns:

TensorShape instance describing the fully broadcast shape of all kernel parameters.

dtype

DType over which the kernel operates.

feature_ndims

The number of feature dimensions.

Kernel functions generally act on pairs of inputs from some space like

R^(d1 x ... x dD)

or, in words: rank-D real-valued tensors of shape [d1, ..., dD]. Inputs can be vectors in some R^N, but are not restricted to be. Indeed, one might consider kernels over matrices, tensors, or even more general spaces, like strings or graphs.

Returns:

The number of feature dimensions (feature rank) of this kernel.

name

Name prepended to all ops created by this class.

name_scope

Returns a tf.name_scope instance for this class.

submodules

Sequence of all sub-modules.

Submodules are modules which are properties of this module, or found as properties of modules which are properties of this module (and so on).

a = tf.Module()
b = tf.Module()
c = tf.Module()
a.b = b
b.c = c
assert list(a.submodules) == [b, c]
assert list(b.submodules) == [c]
assert list(c.submodules) == []

Returns:

A sequence of all submodules.

trainable_variables

Sequence of variables owned by this module and it's submodules.

Returns:

A sequence of variables for the current module (sorted by attribute name) followed by variables from all submodules recursively (breadth first).

validate_args

Python bool indicating possibly expensive checks are enabled.

variables

Sequence of variables owned by this module and it's submodules.

Returns:

A sequence of variables for the current module (sorted by attribute name) followed by variables from all submodules recursively (breadth first).

Methods

__add__

View source

__add__(k)

__mul__

View source

__mul__(k)

apply

View source

apply(
    x1,
    x2,
    example_ndims=0
)

Apply the kernel function pairs of inputs.

Args:

  • x1: Tensor input to the kernel, of shape B1 + E1 + F, where B1 and E1 may be empty (ie, no batch/example dims, resp.) and F (the feature shape) must have rank equal to the kernel's feature_ndims property. Batch shape must broadcast with the batch shape of x2 and with the kernel's batch shape. Example shape must broadcast with example shape of x2. x1 and x2 must have the same number of example dims (ie, same rank).
  • x2: Tensor input to the kernel, of shape B2 + E2 + F, where B2 and E2 may be empty (ie, no batch/example dims, resp.) and F (the feature shape) must have rank equal to the kernel's feature_ndims property. Batch shape must broadcast with the batch shape of x2 and with the kernel's batch shape. Example shape must broadcast with example shape of x2. x1 and x2 must have the same number of example
  • example_ndims: A python integer, the number of example dims in the inputs. In essence, this parameter controls how broadcasting of the kernel's batch shape with input batch shapes works. The kernel batch shape will be broadcast against everything to the left of the combined example and feature dimensions in the input shapes.

Returns:

Tensor containing the results of applying the kernel function to inputs x1 and x2. If the kernel parameters' batch shape is Bk then the shape of the Tensor resulting from this method call is broadcast(Bk, B1, B2) + broadcast(E1, E2).

Given an index set S, a kernel function is mathematically defined as a real- or complex-valued function on S satisfying the positive semi-definiteness constraint:

sum_i sum_j (c[i]*) c[j] k(x[i], x[j]) >= 0

for any finite collections {x[1], ..., x[N]} in S and {c[1], ..., c[N]} in the reals (or the complex plane). '*' is the complex conjugate, in the complex case.

This method most closely resembles the function described in the mathematical definition of a kernel. Given a PositiveSemidefiniteKernel k with scalar parameters and inputs x and y in S, apply(x, y) yields a single scalar value.

Examples

import tensorflow_probability as tfp

# Suppose `SomeKernel` acts on vectors (rank-1 tensors)
scalar_kernel = tfp.math.psd_kernels.SomeKernel(param=.5)
scalar_kernel.batch_shape
# ==> []

# `x` and `y` are batches of five 3-D vectors:
x = np.ones([5, 3], np.float32)
y = np.ones([5, 3], np.float32)
scalar_kernel.apply(x, y).shape
# ==> [5]

The above output is the result of vectorized computation of the five values

[k(x[0], y[0]), k(x[1], y[1]), ..., k(x[4], y[4])]

Now we can consider a kernel with batched parameters:

batch_kernel = tfp.math.psd_kernels.SomeKernel(param=[.2, .5])
batch_kernel.batch_shape
# ==> [2]
batch_kernel.apply(x, y).shape
# ==> Error! [2] and [5] can't broadcast.

The parameter batch shape of [2] and the input batch shape of [5] can't be broadcast together. We can fix this in either of two ways:

  1. Give the parameter a shape of [2, 1] which will correctly broadcast with [5] to yield [2, 5]:
batch_kernel = tfp.math.psd_kernels.SomeKernel(
    param=[[.2], [.5]])
batch_kernel.batch_shape
# ==> [2, 1]
batch_kernel.apply(x, y).shape
# ==> [2, 5]
  1. By specifying example_ndims, which tells the kernel to treat the 5 in the input shape as part of the "example shape", and "pushing" the kernel batch shape to the left:
batch_kernel = tfp.math.psd_kernels.SomeKernel(param=[.2, .5])
batch_kernel.batch_shape
# ==> [2]
batch_kernel.apply(x, y, example_ndims=1).shape
# ==> [2, 5]

<h3 id="batch_shape_tensor"><code>batch_shape_tensor</code></h3>

<a target="_blank" href="https://github.com/tensorflow/probability/blob/r0.8/tensorflow_probability/python/math/psd_kernels/positive_semidefinite_kernel.py#L293-L305">View source</a>

``` python
batch_shape_tensor()

The batch_shape property of a PositiveSemidefiniteKernel as a Tensor.

Returns:

Tensor which evaluates to a vector of integers which are the fully-broadcast shapes of the kernel parameters.

matrix

View source

matrix(
    x1,
    x2
)

Construct (batched) matrices from (batches of) collections of inputs.

Args:

  • x1: Tensor input to the first positional parameter of the kernel, of shape B1 + [e1] + F, where B1 may be empty (ie, no batch dims, resp.), e1 is a single integer (ie, x1 has example ndims exactly 1), and F (the feature shape) must have rank equal to the kernel's feature_ndims property. Batch shape must broadcast with the batch shape of x2 and with the kernel's batch shape.
  • x2: Tensor input to the second positional parameter of the kernel, shape B2 + [e2] + F, where B2 may be empty (ie, no batch dims, resp.), e2 is a single integer (ie, x2 has example ndims exactly 1), and F (the feature shape) must have rank equal to the kernel's feature_ndims property. Batch shape must broadcast with the batch shape of x1 and with the kernel's batch shape.

Returns:

Tensor containing the matrix (possibly batched) of kernel applications to pairs from inputs x1 and x2. If the kernel parameters' batch shape is Bk then the shape of the Tensor resulting from this method call is broadcast(Bk, B1, B2) + [e1, e2] (note this differs from apply: the example dimensions are concatenated, whereas in apply the example dims are broadcast together).

Given inputs x1 and x2 of shapes

[b1, ..., bB, e1, f1, ..., fF]

and

[c1, ..., cC, e2, f1, ..., fF]

This method computes the batch of e1 x e2 matrices resulting from applying the kernel function to all pairs of inputs from x1 and x2. The shape of the batch of matrices is the result of broadcasting the batch shapes of x1, x2, and the kernel parameters (see examples below). As such, it's required that these shapes all be broadcast compatible. However, the kernel parameter batch shapes need not broadcast against the 'example shapes' (e1 and e2 above).

When the two inputs are the (batches of) identical collections, the resulting matrix is the so-called Gram (or Gramian) matrix (https://en.wikipedia.org/wiki/Gramian_matrix).

Examples

First, consider a kernel with a single scalar parameter.

import tensorflow_probability as tfp

scalar_kernel = tfp.math.psd_kernels.SomeKernel(param=.5)
scalar_kernel.batch_shape
# ==> []

# Our inputs are two lists of 3-D vectors
x = np.ones([5, 3], np.float32)
y = np.ones([4, 3], np.float32)
scalar_kernel.matrix(x, y).shape
# ==> [5, 4]

The result comes from applying the kernel to the entries in x and y pairwise, across all pairs:

| k(x[0], y[0])    k(x[0], y[1])  ...  k(x[0], y[3]) |
| k(x[1], y[0])    k(x[1], y[1])  ...  k(x[1], y[3]) |
|      ...              ...                 ...      |
| k(x[4], y[0])    k(x[4], y[1])  ...  k(x[4], y[3]) |

Now consider a kernel with batched parameters with the same inputs

batch_kernel = tfp.math.psd_kernels.SomeKernel(param=[1., .5])
batch_kernel.batch_shape
# ==> [2]

batch_kernel.matrix(x, y).shape
# ==> [2, 5, 4]

This results in a batch of 2 matrices, one computed from the kernel with param = 1. and the other with param = .5.

We also support batching of the inputs. First, let's look at that with the scalar kernel again.

# Batch of 10 lists of 5 vectors of dimension 3
x = np.ones([10, 5, 3], np.float32)

# Batch of 10 lists of 4 vectors of dimension 3
y = np.ones([10, 4, 3], np.float32)

scalar_kernel.matrix(x, y).shape
# ==> [10, 5, 4]

The result is a batch of 10 matrices built from the batch of 10 lists of input vectors. These batch shapes have to be broadcastable. The following will not work:

x = np.ones([10, 5, 3], np.float32)
y = np.ones([20, 4, 3], np.float32)
scalar_kernel.matrix(x, y).shape
# ==> Error! [10] and [20] can't broadcast.

Now let's consider batches of inputs in conjunction with batches of kernel parameters. We require that the input batch shapes be broadcastable with the kernel parameter batch shapes, otherwise we get an error:

x = np.ones([10, 5, 3], np.float32)
y = np.ones([10, 4, 3], np.float32)

batch_kernel = tfp.math.psd_kernels.SomeKernel(params=[1., .5])
batch_kernel.batch_shape
# ==> [2]
batch_kernel.matrix(x, y).shape
# ==> Error! [2] and [10] can't broadcast.

The fix is to make the kernel parameter shape broadcastable with [10] (or reshape the inputs to be broadcastable!):

x = np.ones([10, 5, 3], np.float32)
y = np.ones([10, 4, 3], np.float32)

batch_kernel = tfp.math.psd_kernels.SomeKernel(
    params=[[1.], [.5]])
batch_kernel.batch_shape
# ==> [2, 1]
batch_kernel.matrix(x, y).shape
# ==> [2, 10, 5, 4]

# Or, make the inputs broadcastable:
x = np.ones([10, 1, 5, 3], np.float32)
y = np.ones([10, 1, 4, 3], np.float32)

batch_kernel = tfp.math.psd_kernels.SomeKernel(
    params=[1., .5])
batch_kernel.batch_shape
# ==> [2]
batch_kernel.matrix(x, y).shape
# ==> [10, 2, 5, 4]

Here, we have the result of applying the kernel, with 2 different parameters, to each of a batch of 10 pairs of input lists.

tensor

View source

tensor(
    x1,
    x2,
    x1_example_ndims,
    x2_example_ndims
)

Construct (batched) tensors from (batches of) collections of inputs.

Args:

  • x1: Tensor input to the first positional parameter of the kernel, of shape B1 + E1 + F, where B1 and E1 arbitrary shapes which may be empty (ie, no batch/example dims, resp.), and F (the feature shape) must have rank equal to the kernel's feature_ndims property. Batch shape must broadcast with the batch shape of x2 and with the kernel's batch shape.
  • x2: Tensor input to the second positional parameter of the kernel, shape B2 + E2 + F, where B2 and E2 arbitrary shapes which may be empty (ie, no batch/example dims, resp.), and F (the feature shape) must have rank equal to the kernel's feature_ndims property. Batch shape must broadcast with the batch shape of x1 and with the kernel's batch shape.
  • x1_example_ndims: A python integer greater than or equal to 0, the number of example dims in the first input. This affects both the alignment of batch shapes and the shape of the final output of the function. Everything left of the feature shape and the example dims in x1 is considered "batch shape", and must broadcast as specified above.
  • x2_example_ndims: A python integer greater than or equal to 0, the number of example dims in the second input. This affects both the alignment of batch shapes and the shape of the final output of the function. Everything left of the feature shape and the example dims in x1 is considered "batch shape", and must broadcast as specified above.

Returns:

Tensor containing (possibly batched) kernel applications to pairs from inputs x1 and x2. If the kernel parameters' batch shape is Bk then the shape of the Tensor resulting from this method call is broadcast(Bk, B1, B2) + E1 + E2. Note this differs from apply: the example dimensions are concatenated, whereas in apply the example dims are broadcast together. It also differs from matrix: the example shapes are arbitrary here, and the result accrues a rank equal to the sum of the ranks of the input example shapes.

Examples

First, consider a kernel with a single scalar parameter.

import tensorflow_probability as tfp

scalar_kernel = tfp.math.psd_kernels.SomeKernel(param=.5)
scalar_kernel.batch_shape
# ==> []

# Our inputs are two rank-2 collections of 3-D vectors
x = np.ones([5, 6, 3], np.float32)
y = np.ones([7, 8, 3], np.float32)
scalar_kernel.tensor(x, y, x1_example_ndims=2, x2_example_ndims=2).shape
# ==> [5, 6, 7, 8]

# Empty example shapes work too!
x = np.ones([3], np.float32)
y = np.ones([5, 3], np.float32)
scalar_kernel.tensor(x, y, x1_example_ndims=0, x2_example_ndims=1).shape
# ==> [5]

The result comes from applying the kernel to the entries in x and y pairwise, across all pairs:

| k(x[0], y[0])    k(x[0], y[1])  ...  k(x[0], y[3]) |
| k(x[1], y[0])    k(x[1], y[1])  ...  k(x[1], y[3]) |
|      ...              ...                 ...      |
| k(x[4], y[0])    k(x[4], y[1])  ...  k(x[4], y[3]) |

Now consider a kernel with batched parameters.

batch_kernel = tfp.math.psd_kernels.SomeKernel(param=[1., .5])
batch_kernel.batch_shape
# ==> [2]

# Inputs are two rank-2 collections of 3-D vectors
x = np.ones([5, 6, 3], np.float32)
y = np.ones([7, 8, 3], np.float32)
scalar_kernel.tensor(x, y, x1_example_ndims=2, x2_example_ndims=2).shape
# ==> [2, 5, 6, 7, 8]

We also support batching of the inputs. First, let's look at that with the scalar kernel again.

# Batch of 10 lists of 5x6 collections of dimension 3
x = np.ones([10, 5, 6, 3], np.float32)

# Batch of 10 lists of 7x8 collections of dimension 3
y = np.ones([10, 7, 8, 3], np.float32)

scalar_kernel.tensor(x, y, x1_example_ndims=2, x2_example_ndims=2).shape
# ==> [10, 5, 6, 7, 8]

The result is a batch of 10 tensors built from the batch of 10 rank-2 collections of input vectors. The batch shapes have to be broadcastable. The following will not work:

x = np.ones([10, 5, 3], np.float32)
y = np.ones([20, 4, 3], np.float32)
scalar_kernel.tensor(x, y, x1_example_ndims=1, x2_example_ndims=1).shape
# ==> Error! [10] and [20] can't broadcast.

Now let's consider batches of inputs in conjunction with batches of kernel parameters. We require that the input batch shapes be broadcastable with the kernel parameter batch shapes, otherwise we get an error:

x = np.ones([10, 5, 6, 3], np.float32)
y = np.ones([10, 7, 8, 3], np.float32)

batch_kernel = tfp.math.psd_kernels.SomeKernel(params=[1., .5])
batch_kernel.batch_shape
# ==> [2]
batch_kernel.tensor(x, y, x1_example_ndims=2, x2_example_ndims=2).shape
# ==> Error! [2] and [10] can't broadcast.

The fix is to make the kernel parameter shape broadcastable with [10] (or reshape the inputs to be broadcastable!):

x = np.ones([10, 5, 6, 3], np.float32)
y = np.ones([10, 7, 8, 3], np.float32)

batch_kernel = tfp.math.psd_kernels.SomeKernel(
    params=[[1.], [.5]])
batch_kernel.batch_shape
# ==> [2, 1]
batch_kernel.tensor(x, y, x1_example_ndims=2, x2_example_ndims=2).shape
# ==> [2, 10, 5, 6, 7, 8]

# Or, make the inputs broadcastable:
x = np.ones([10, 1, 5, 6, 3], np.float32)
y = np.ones([10, 1, 7, 8, 3], np.float32)

batch_kernel = tfp.math.psd_kernels.SomeKernel(
    params=[1., .5])
batch_kernel.batch_shape
# ==> [2]
batch_kernel.tensor(x, y, x1_example_ndims=2, x2_example_ndims=2).shape
# ==> [10, 2, 5, 6, 7, 8]

with_name_scope

with_name_scope(
    cls,
    method
)

Decorator to automatically enter the module name scope.

class MyModule(tf.Module):
  @tf.Module.with_name_scope
  def __call__(self, x):
    if not hasattr(self, 'w'):
      self.w = tf.Variable(tf.random.normal([x.shape[1], 64]))
    return tf.matmul(x, self.w)

Using the above module would produce tf.Variables and tf.Tensors whose names included the module name:

mod = MyModule()
mod(tf.ones([8, 32]))
# ==> <tf.Tensor: ...>
mod.w
# ==> <tf.Variable ...'my_module/w:0'>

Args:

  • method: The method to wrap.

Returns:

The original method wrapped such that it enters the module's name scope.