Understand Numpy Reshape, Transpose, and Theano Dimshuffle

December 13, 2015

When you work with Numpy, you work with multidimensional arrays (or tensors). I have to admit such concept was not too easy for me to grasp in the beginning, but after some delibration, it became relatively easy. This post uses the term tensor/multidimensional array interchangeably.

for a tensor of shape (4,3,2,4) is a 4D tensor. Think of a 4D tensor as a tree, root connects with 4 leaves, and each leaf has 3 children, and each such children has 2 children, and each such children has 4 concrete elements: yes, the last number of the shape indicates the length of a list/array, such as array([1., 2., 3., 4.]).

So basically, you have 4 * 3 * 2 = 24 copies of array([1., 2., 3., 4.]). The axis in numpy, more intuitively, I think should be called “layer” (or level), corresponding to the tree analogy.

The use of axis is throughout Numpy. It’s an important concept because you can avoid using loops, thus resulting in better optimization (or vectorized operations). For example, with an array of shape (3, 20, 3), a thought would be, we have 3 layers of (20, 3), then we have 20 layers of array length of (3). So to sum up axis 1 (which is the 20 layer), we write np.sum(a, axis=1), and it will sum up lower dimensions in vector operation (i.e., adding all the 3-dim arrays together), and give us an output shape of (3,3).

This type of representation does make many operations every simple. No one wants to use 3 layers of for-loop to operate on the base layer. Even though both Numpy and Theano have broadcast, operating on two arrays with different shapes would be difficult and sometimes can’t act in the same way that we hope it would.

So various ways to effectively change the shape of arrays were developed. Before any further discussion, I want to point out that Theano’s dimshuffle is functionally more convenient than Numpy, and transpose + reshape = dimshuffle.

Let’s look at reshape first:

numpy.reshape(a, newshape, order='C')


a is the array, and newshape can be an int or a tuple like (3,2,5). When you are reshaping, the total number of elements can’t be altered, as explained above. If you are too lazy to calculate the what the remaining of this tuple should look like, you can just put -1, and Numpy will calculate for you.

>> rng = np.random.RandomState(234)
>> a = rng.randn(2,3,10)
[[[-0.19527893 -0.55857688  1.81404088 -0.96837131  0.24091401 -0.73500459
0.2109724  -0.02775907 -0.3963966   0.59031683]
[-0.50886026  0.4946645  -1.40719802 -1.11904803 -0.57989281  1.32724684
-0.59643449 -1.23477173 -0.29232262 -0.1781048 ]
[-0.77729182  0.12059733  0.04879302  0.0432387   0.36680183 -0.49865206
1.98657646  1.49187182 -0.72115552 -0.13696597]]

[[ 0.45780119 -0.21050629 -0.51760964 -0.10392791  1.3585057   2.47169207
-0.2112615  -1.1344434  -1.094633    0.37917997]
[-1.27183452 -0.45772402  0.28187467 -1.5637492  -0.9033226   0.32506839
0.17751023 -0.91124188 -0.52497156  1.80199851]
[ 1.07582354  1.34339255 -1.24913382  0.36885077 -0.42382145 -0.39417196
1.28506918  1.40770487 -0.66003583 -0.93787805]]]
>> np.reshape(a, (3,5,-1)).shape
(3, 5, 4)


Reshape can also be used (or it’s commonly used) to flatten some dimension but not all of them. For certain algorithms (like simple KNN), layered informations aren’t needed, so we can flat out those information:

>> print(X_train.shape)
(5000, 32, 32, 3)
# we have 5000 examples, pixel 32X32, RGB color 3 channels
# but for KNN, we don't need this layered information, so we just flatten out the later 3 dimensions:
>> X_train = np.reshape(X_train, (X_train.shape[0], -1))
>> print(X_train.shape)
(5000, 3072)