自定义 Theano Op 进行数值积分 [英] Custom Theano Op to do numerical integration
问题描述
我正在尝试编写一个自定义 Theano Op，它在两个值之间对函数进行数值积分.Op 是 PyMC3 的自定义似然，它涉及一些积分的数值评估.我不能简单地使用 @as_op 装饰器，因为我需要使用 HMC 来执行 MCMC 步骤.任何帮助将不胜感激，因为这个问题似乎已经出现好几次，但从未得到解决(例如 https://stackoverflow.com/questions/36853015/using-theano-with-numerical-integration, Theano:实现积分函数).
I'm attempting to write a custom Theano Op which numerically integrates a function between two values. The Op is a custom likelihood for PyMC3 which involves the numerical evaluation of some integrals. I can't simply use the @as_op decorator as I need to use HMC to do the MCMC step. Any help would be much appreciated, as this question seems to have come up several times but has never been solved (e.g. https://stackoverflow.com/questions/36853015/using-theano-with-numerical-integration, Theano: implementing an integral function).
很明显，一个解决方案是在 Theano 中编写一个数值积分器，但是当已经有非常好的积分器可用时，这似乎是一种浪费，例如通过 scipy.integrate.
Clearly one solution would be to write a numerical integrator within Theano, but this seems like a waste of effort when very good integrators are already available, for example through scipy.integrate.
为了将其作为最小示例，让我们尝试将 0 到 1 之间的函数集成到 Op 中.以下在 Op 之外集成了 Theano 函数，并在我的测试中产生了正确的结果.
To keep this as a minimal example, let's just try and integrate a function between 0 and 1 inside an Op. The following integrates a Theano function outside of an Op, and produces correct results as far as my testing has gone.
import theano
import theano.tensor as tt
from scipy.integrate import quad
x = tt.dscalar('x')
y = x**4 # integrand
f = theano.function([x], y)
print f(0)
print f(1)
ans = integrate.quad(f, 0, 1)[0]
print ans
但是，尝试在 Op 中进行集成似乎要困难得多.我目前的最大努力是:
However, attempting to do integration within an Op appears much harder. My current best effort is:
import numpy as np
import theano
import theano.tensor as tt
from scipy import integrate
class IntOp(theano.Op):
__props__ = ()
def make_node(self, x):
x = tt.as_tensor_variable(x)
return theano.Apply(self, [x], [x.type()])
def perform(self, node, inputs, output_storage):
x = inputs[0]
z = output_storage[0]
f_to_int = theano.function([x], x)
z[0] = tt.as_tensor_variable(integrate.quad(f_to_int, 0, 1)[0])
def infer_shape(self, node, i0_shapes):
return i0_shapes
def grad(self, inputs, output_grads):
ans = integrate.quad(output_grads[0], 0, 1)[0]
return [ans]
intOp = IntOp()
x = tt.dmatrix('x')
y = intOp(x)
f = theano.function([x], y)
inp = np.asarray([[2, 4], [6, 8]], dtype=theano.config.floatX)
out = f(inp)
print inp
print out
出现以下错误:
Traceback (most recent call last):
File "stackoverflow.py", line 35, in <module>
out = f(inp)
File "/usr/local/lib/python2.7/dist-packages/theano/compile/function_module.py", line 871, in __call__
storage_map=getattr(self.fn, 'storage_map', None))
File "/usr/local/lib/python2.7/dist-packages/theano/gof/link.py", line 314, in raise_with_op
reraise(exc_type, exc_value, exc_trace)
File "/usr/local/lib/python2.7/dist-packages/theano/compile/function_module.py", line 859, in __call__
outputs = self.fn()
File "/usr/local/lib/python2.7/dist-packages/theano/gof/op.py", line 912, in rval
r = p(n, [x[0] for x in i], o)
File "stackoverflow.py", line 17, in perform
f_to_int = theano.function([x], x)
File "/usr/local/lib/python2.7/dist-packages/theano/compile/function.py", line 320, in function
output_keys=output_keys)
File "/usr/local/lib/python2.7/dist-packages/theano/compile/pfunc.py", line 390, in pfunc
for p in params]
File "/usr/local/lib/python2.7/dist-packages/theano/compile/pfunc.py", line 489, in _pfunc_param_to_in
raise TypeError('Unknown parameter type: %s' % type(param))
TypeError: Unknown parameter type: <type 'numpy.ndarray'>
Apply node that caused the error: IntOp(x)
Toposort index: 0
Inputs types: [TensorType(float64, matrix)]
Inputs shapes: [(2, 2)]
Inputs strides: [(16, 8)]
Inputs values: [array([[ 2., 4.],
[ 6., 8.]])]
Outputs clients: [['output']]
Backtrace when the node is created(use Theano flag traceback.limit=N to make it longer):
File "stackoverflow.py", line 30, in <module>
y = intOp(x)
File "/usr/local/lib/python2.7/dist-packages/theano/gof/op.py", line 611, in __call__
node = self.make_node(*inputs, **kwargs)
File "stackoverflow.py", line 11, in make_node
return theano.Apply(self, [x], [x.type()])
HINT: Use the Theano flag 'exception_verbosity=high' for a debugprint and storage map footprint of this apply node.
我对此感到惊讶，尤其是 TypeError，因为我以为我已经将 output_storage 变量转换为张量，但它似乎在这里相信它仍然是一个 ndarray.
I'm surprised by this, especially the TypeError, as I thought I had converted the output_storage variable into a tensor but it appears to believe here that it is still an ndarray.
推荐答案
我发现了你的问题，因为我试图在 PyMC3 中构建一个随机变量，它代表一个一般的点过程(Hawkes、Cox、Poisson 等)和似然函数有积分.我真的希望能够使用 Hamiltonian Monte Carlo 或 NUTS 采样器，所以我需要关于时间的积分是可微的.
I found your question because I'm trying to build a random variable in PyMC3 that represents a general point process (Hawkes, Cox, Poisson, etc) and the likelihood function has an integral. I really want to be able to use Hamiltonian Monte Carlo or NUTS samplers, so I needed that integral with respect to time to be differentiable.
从您的尝试开始，我制作了一个integrout theano Op，它似乎与我需要的行为正常工作.我已经在几个不同的输入上对其进行了测试(还不是在我的统计模型上，但它看起来很有希望！).我是一个完全的 theano n00b，所以请原谅任何愚蠢.如果有人有任何反馈，我将不胜感激.不确定这正是您要查找的内容，但这是我的解决方案(底部和文档字符串中的示例).*简化了一些解决方法的残余.
Starting off of your attempt, I made an integrateOut theano Op that seems to work correctly with the behavior I need. I've tested it out on a few different inputs (not on my stats model just yet, but it appears promising!). I'm a total theano n00b, so pardon any stupidity. I would greatly appreciate feedback if anyone has any. Not sure it's exactly what you're looking for, but here's my solution (example at the bottom and in the doc strings). * simplified some remnants of screwing around with ways to do this.
import theano
import theano.tensor as T
from scipy.integrate import quad
class integrateOut(theano.Op):
"""
Integrate out a variable from an expression, computing
the definite integral w.r.t. the variable specified
!!! Only implemented in this for scalars !!!
Parameters
----------
f : scalar
input 'function' to integrate
t : scalar
the variable to integrate out
t0: float
lower integration limit
tf: float
upper integration limit
Returns
-------
scalar
a new scalar with the 't' integrated out
Notes
-----
usage of this looks like:
x = T.dscalar('x')
y = T.dscalar('y')
t = T.dscalar('t')
z = (x**2 + y**2)*t
# integrate z w.r.t. t as a function of (x,y)
intZ = integrateOut(z,t,0.0,5.0)(x,y)
gradIntZ = T.grad(intZ,[x,y])
funcIntZ = theano.function([x,y],intZ)
funcGradIntZ = theano.function([x,y],gradIntZ)
"""
def __init__(self,f,t,t0,tf,*args,**kwargs):
super(integrateOut,self).__init__()
self.f = f
self.t = t
self.t0 = t0
self.tf = tf
def make_node(self,*inputs):
self.fvars=list(inputs)
# This will fail when taking the gradient... don't be concerned
try:
self.gradF = T.grad(self.f,self.fvars)
except:
self.gradF = None
return theano.Apply(self,self.fvars,[T.dscalar().type()])
def perform(self,node, inputs, output_storage):
# Everything else is an argument to the quad function
args = tuple(inputs)
# create a function to evaluate the integral
f = theano.function([self.t]+self.fvars,self.f)
# actually compute the integral
output_storage[0][0] = quad(f,self.t0,self.tf,args=args)[0]
def grad(self,inputs,grads):
return [integrateOut(g,self.t,self.t0,self.tf)(*inputs)*grads[0] \
for g in self.gradF]
x = T.dscalar('x')
y = T.dscalar('y')
t = T.dscalar('t')
z = (x**2+y**2)*t
intZ = integrateOut(z,t,0,1)(x,y)
gradIntZ = T.grad(intZ,[x,y])
funcIntZ = theano.function([x,y],intZ)
funcGradIntZ = theano.function([x,y],gradIntZ)
print funcIntZ(2,2)
print funcGradIntZ(2,2)
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