impl.tex

% ------------------------------------------------------------------
\chapter{Implementation details}\label{s:impl}
% ------------------------------------------------------------------

This chapter contains calculations and details.

% ------------------------------------------------------------------
\section{Convolution}\label{s:impl-convolution}
% ------------------------------------------------------------------

It is often convenient to express the convolution operation in matrix form. To this end, let $\phi(\bx)$ the \verb!im2row! operator, extracting all $W' \times H'$ patches from the map $\bx$ and storing them as rows of a $(H''W'') \times (H'W'D)$ matrix. Formally, this operator is given by:
\[
   [\phi(\bx)]_{pq} \underset{(i,j,d)=t(p,q)}{=} x_{ijd}
\]
where the index mapping $(i,j,d) = t(p,q)$ is
\[
 i = i''+i'-1, \quad
 j = j''+j'-1, \quad
 p = i'' + H'' (j''-1), \quad
 q = i' + H'(j'-1) + H'W' (d-1).
\]
It is also useful to define the ``transposed'' operator \verb!row2im!:
\[
   [\phi^*(M)]_{ijd}
   =
   \sum_{(p,q) \in t^{-1}(i,j,d)}
   M_{pq}.
\]
Note that $\phi$ and $\phi^*$ are linear operators. Both can be expressed by a matrix $H\in\real^{(H''W''H'W'D) \times(HWD)}$ such that
\[
  \vv(\phi(\bx)) = H \vv(\bx), \qquad 
  \vv(\phi^*(M)) = H^\top \vv(M).
\]
Hence we obtain the following expression for the vectorized output (see~\cite{kinghorn96integrals}):
\[
 \vv\by = 
 \vv\left(\phi(\bx) F\right)
 =
 \begin{cases}
 (I \otimes \phi(\bx)) \vv F, & \text{or, equivalently,} \\
 (F^\top \otimes I) \vv \phi(\bx),
 \end{cases}
\]
where $F\in\mathbb{R}^{(H'W'D)\times K}$ is the matrix obtained by reshaping the array $\bff$ and $I$ is an identity matrix of suitable dimensions. This allows obtaining the following formulas for the derivatives:
\[
\frac{dz}{d(\vv F)^\top}
=
\frac{dz}{d(\vv\by)^\top}
(I \otimes \phi(\bx))
= \vv\left[ 
\phi(\bx)^\top 
\frac{dz}{dY}
\right]^\top
\]
where $Y\in\real^{(H''W'')\times K}$ is the matrix obtained by reshaping the array $\by$. Likewise:
\[
\frac{dz}{d(\vv \bx)^\top}
=
\frac{dz}{d(\vv\by)^\top}
(F^\top \otimes I)
\frac{d\vv \phi(\bx)}{d(\vv \bx)^\top}
=
\vv\left[ 
\frac{dz}{dY}
F^\top
\right]^\top
H
\]
In summary, after reshaping these terms we obtain the formulas:
\[
\boxed{
\vv\by = 
 \vv\left(\phi(\bx) F\right),
\qquad
\frac{dz}{dF}
=
\phi(\bx)^\top\frac{d z}{d Y},
\qquad
\frac{d z}{d X}
=
\phi^*\left(
\frac{d z}{d Y}F^\top
\right)
}
\]
where $X\in\real^{(H'W')\times D}$ is the matrix obtained by reshaping $\bx$. Notably, these expressions are used to implement the convolutional operator; while this may seem inefficient, it is instead a fast approach when the number of filters is large and it allows leveraging fast BLAS and GPU BLAS implementations.

% ------------------------------------------------------------------
\section{Convolution transpose}\label{s:impl-convolution-transpose}
% ------------------------------------------------------------------

In order to understand the definition of convolution transpose, let $\by$ obtained from $\bx$ by the convolution operator as defined in Section~\ref{s:convolution} (including padding and downsampling).  Since this is a linear operation, it can be rewritten as $\vv \by = M \vv\bx$ for a suitable matrix $M$; convolution transpose computes instead $\vv \bx = M^\top \vv \by$.  While this is simple to describe in term of matrices, what happens in term of indexes is tricky. In order to derive a formula for the convolution transpose, start from standard convolution (for a 1D signal):
\[
   y_{i''} = \sum_{i'=1}^{H'} f_{i'} x_{S (i''-1) + i' - P_h^-}, 
   \quad
    1 \leq i'' \leq 1 + \left\lfloor \frac{H - H' + P_h^- + P_h^+}{S} \right\rfloor,
\]
where $S$ is the downsampling factor, $P_h^-$ and $P_h^+$ the padding, $H$ the length of the input signal, $\bx$ and $H'$ the length of the filter $\bff$. Due to padding, the index of the input data $\bx$ may exceed the range $[1,H]$; we implicitly assume that the signal is zero padded outside this range.

In order to derive an expression of the convolution transpose,  we make use of the identity $\vv \by^\top (M \vv \bx) = (\vv \by^\top M) \vv\bx = \vv\bx^\top (M^\top \vv\by)$. Expanding this in formulas:
\begin{align*}
\sum_{i''=1}^b y_{i''} 
\sum_{i'=1}^{W'} f_{i'} x_{S (i''-1) + i'  -P_h^-}
&=
\sum_{i''=-\infty}^{+\infty}
\sum_{i'=-\infty}^{+\infty} 
y_{i''}\ f_{i'}\ x_{S (i''-1) + i'  -P_h^-}
\\
&=
\sum_{i''=-\infty}^{+\infty}
\sum_{k=-\infty}^{+\infty} 
y_{i''}\ f_{k-S(i'' -1) + P_h^-}\ x_{k}
\\
&=
\sum_{i''=-\infty}^{+\infty}
\sum_{k=-\infty}^{+\infty} 
y_{i''}%
\ %
f_{%
(k-1+ P_h^-) \bmod S +
S \left(1 -i''  + \left\lfloor \frac{k-1+ P_h^-}{S} \right\rfloor\right)+1
}\ x_{k}
\\
&=
\sum_{k=-\infty}^{+\infty} 
x_{k}
\sum_{q=-\infty}^{+\infty}
y_{\left\lfloor \frac{k-1+ P_h^-}{S} \right\rfloor + 2 - q}
\ %
f_{(k-1+ P_h^-)\bmod S +S(q - 1)+1}.
\end{align*}
Summation ranges have been extended to infinity by assuming that all signals are zero padded as needed. In order to recover such ranges, note that $k \in [1,H]$ (since this is the range of elements of $\bx$ involved in the original convolution). Furthermore, $q\geq 1$ is the minimum value of $q$ for which the filter $\bff$ is non zero; likewise, $q\leq \lfloor (H'-1)/2\rfloor +1$ is a fairly tight upper bound on the maximum value (although, depending on $k$, there could be an element less). Hence
\begin{equation}\label{e:convt-step}
 x_k = 
 \sum_{q=1}^{1 + \lfloor \frac{H'-1}{S} \rfloor}
y_{\left\lfloor \frac{k-1+ P_h^-}{S} \right\rfloor + 2 - q}\ %
f_{(k-1+ P_h^-)\bmod S +S(q - 1)+1},
\qquad k=1,\dots, H.
\end{equation}
Here $H$, $H'$ and $H''$ are related by:
\[
H'' = 1+ \left\lfloor \frac{H - H' + P_h^- + P_h^+}{S} \right\rfloor.
\]
If $H''$ is now given as input, it is not possible to recover $H$ uniquely; instead, all the following values are possible
\[
   S_h (H''-1) +H' -  P_h^- - P_h^+ \leq H < S_h H'' +H' -  P_h^- - P_h^+.
\]
We use the tighter definition and set $H =  S_h (H''-1) +H' -  P_h^- - P_h^+$.
Note that the summation extrema in \eqref{e:convt-step} can be refined slightly to account for the finite size of $\by$ and $\bw$:
\begin{multline*}
\max\left\{
1, 
\left\lfloor \frac{k-1 + P_h^-}{S} \right\rfloor + 2 - H''
\right\}
\leq q \\
\leq
1 +\min\left\{
\left\lfloor \frac{H'-1-(k-1+ P_h^-)\bmod S}{S} \right\rfloor, 
\left\lfloor \frac{k-1 + P_h^-}{S} \right\rfloor
\right\}.
\end{multline*}

% ------------------------------------------------------------------
\section{Spatial pooling}\label{s:impl-pooling}
% ------------------------------------------------------------------

Since max pooling simply select for each output element an input element, the relation can be expressed in matrix form as
$
    \vv\by = S(\bx) \vv \bx
$
for a suitable selector matrix $S(\bx)\in\{0,1\}^{(H''W''D) \times (HWD)}$. The derivatives can the be written as:
$
\frac{d z}{d (\vv \bx)^\top}
=
\frac{d z}{d (\vv \by)^\top}
S(\bx),
$
for all but a null set of points, where the operator is not differentiable (this usually does not pose problems in optimization by stochastic gradient). For max-pooling, similar relations exists with two differences: $S$ does not depend on the input $\bx$ and it is not binary, in order to account for the normalization factors. In summary, we have the expressions:
\begin{equation}\label{e:max-mat}
\boxed{
\vv\by = S(\bx) \vv \bx,
\qquad
\frac{d z}{d \vv \bx}
=
S(\bx)^\top
\frac{d z}{d \vv \by}.
}
\end{equation}



% ------------------------------------------------------------------
\section{Activation functions}\label{s:impl-activation}
% ------------------------------------------------------------------

% ------------------------------------------------------------------
\subsection{ReLU}\label{s:impl-relu}
% ------------------------------------------------------------------

The ReLU operator can be expressed in matrix notation as
\[
\vv\by = \diag\bfs \vv \bx,
\qquad
\frac{d z}{d \vv \bx}
=
\diag\bfs
\frac{d z}{d \vv \by}
\]
where $\bfs = [\vv \bx > 0] \in\{0,1\}^{HWD}$ is an indicator vector.

% ------------------------------------------------------------------
\subsection{Sigmoid}\label{s:impl-sigmoid}
% ------------------------------------------------------------------

The derivative of the sigmoid function is given by
\begin{align*}
\frac{dz}{dx_{ijk}}
&= 
\frac{dz}{d y_{ijd}} 
\frac{d y_{ijd}}{d x_{ijd}}
=
\frac{dz}{d y_{ijd}} 
\frac{-1}{(1+e^{-x_{ijd}})^2} ( - e^{-x_{ijd}})
\\
&=
\frac{dz}{d y_{ijd}} 
y_{ijd} (1 - y_{ijd}).
\end{align*}
In matrix notation:
\[
\frac{dz}{d\bx} = \frac{dz}{d\by} \odot 
\by \odot 
(\mathbf{1}\mathbf{1}^\top - \by).
\]

% ------------------------------------------------------------------
\section{Normalization}\label{s:normalization}
% ------------------------------------------------------------------

% ------------------------------------------------------------------
\subsection{Cross-channel normalization}\label{s:impl-ccnormalization}
% ------------------------------------------------------------------

The derivative is easily computed as:
\[
\frac{dz}{d x_{ijd}}
=
\frac{dz}{d y_{ijd}}
L(i,j,d|\bx)^{-\beta}
-2\alpha\beta x_{ijd}
\sum_{k:d\in G(k)}
\frac{dz}{d y_{ijk}}
L(i,j,k|\bx)^{-\beta-1} x_{ijk} 
\]
where
\[
 L(i,j,k|\bx) = \kappa + \alpha \sum_{t\in G(k)} x_{ijt}^2.
\]

% ------------------------------------------------------------------
\subsection{Batch normalization}\label{s:impl-bnorm}
% ------------------------------------------------------------------

The derivative of the input with respect to the network output is computed as follows:
\[
\frac{dz}{dx_{ijkt}} = \sum_{i''j''k''t''}
\frac{dz}{d y_{i''j''k''t''}} 
\frac{d y_{i''j''k''t''}}{d x_{ijkt}}.
\]
Since feature channels are processed independently, all terms with $k''\not=k$ are null. Hence
\[
\frac{dz}{dx_{ijkt}} = \sum_{i''j''t''}
\frac{dz}{d y_{i''j''kt''}} 
\frac{d y_{i''j''kt''}}{d x_{ijkt}},
\]
where
\[
\frac{d y_{i''j''kt''}}{d x_{ijkt}} 
=
w_k
\left(\delta_{i=i'',j=j'',t=t''} - \frac{d \mu_k}{d x_{ijkt}}\right)
\frac{1}{\sqrt{\sigma^2_k + \epsilon}}
-
\frac{w_k}{2}
\left(x_{i''j''kt''} - \mu_k\right)
\left(\sigma_k^2 + \epsilon \right)^{-\frac{3}{2}}
\frac{d \sigma_k^2}{d x_{ijkt}},
\]
the derivatives with respect to the mean and variance are computed as follows:
\begin{align*}
\frac{d \mu_k}{d x_{ijkt}} &= \frac{1}{HWT},
\\
\frac{d \sigma_k^2}{d x_{i'j'kt'}}
&=
\frac{2}{HWT}
\sum_{ijt}
\left(x_{ijkt} - \mu_k \right)
\left(\delta_{i=i',j=j',t=t'} - \frac{1}{HWT} \right)
=
\frac{2}{HWT} \left(x_{i'j'kt'} - \mu_k \right),
\end{align*}
and $\delta_E$ is the indicator function of the event $E$. Hence
\begin{align*}
\frac{dz}{dx_{ijkt}}
&=
\frac{w_k}{\sqrt{\sigma^2_k + \epsilon}}
\left(
\frac{dz}{d y_{ijkt}} 
-
\frac{1}{HWT}\sum_{i''j''kt''}
\frac{dz}{d y_{i''j''kt''}} 
\right)
\\
&-
\frac{w_k}{2(\sigma^2_k + \epsilon)^{\frac{3}{2}}}
\sum_{i''j''kt''}
\frac{dz}{d y_{i''j''kt''}} 
\left(x_{i''j''kt''} - \mu_k\right)
\frac{2}{HWT} \left(x_{ijkt} - \mu_k \right)
\end{align*}
i.e.
\begin{align*}
\frac{dz}{dx_{ijkt}}
&=
\frac{w_k}{\sqrt{\sigma^2_k + \epsilon}}
\left(
\frac{dz}{d y_{ijkt}} 
-
\frac{1}{HWT}\sum_{i''j''kt''}
\frac{dz}{d y_{i''j''kt''}} 
\right)
\\
&-
\frac{w_k}{\sigma^2_k + \epsilon}
\,
\frac{x_{ijkt} - \mu_k}{\sqrt{\sigma^2_k + \epsilon}}
\,
\frac{1}{HWT}
\sum_{i''j''kt''}
\frac{dz}{d y_{i''j''kt''}} 
\left(x_{i''j''kt''} - \mu_k\right).
\end{align*}

% ------------------------------------------------------------------
\subsection{Spatial normalization}\label{s:impl-spnorm}
% ------------------------------------------------------------------

The neighborhood norm $n^2_{i''j''d}$ can be computed by applying average pooling to $x_{ijd}^2$ using \verb!vl_nnpool! with a $W'\times H'$ pooling region, top padding $\lfloor \frac{H'-1}{2}\rfloor$, bottom padding $H'-\lfloor \frac{H-1}{2}\rfloor-1$, and similarly for the horizontal padding.

The derivative of spatial normalization can be obtained as follows:
\begin{align*}
\frac{dz}{dx_{ijd}} 
&= \sum_{i''j''d}
\frac{dz}{d y_{i''j''d}} 
\frac{d y_{i''j''d}}{d x_{ijd}}
\\
&=
\sum_{i''j''d}
\frac{dz}{d y_{i''j''d}} 
(1 + \alpha n_{i''j''d}^2)^{-\beta}
\frac{dx_{i''j''d}}{d x_{ijd}} 
-\alpha\beta
\frac{dz}{d y_{i''j''d}} 
(1 + \alpha n_{i''j''d}^2)^{-\beta-1}
x_{i''j''d}
\frac{dn_{i''j''d}^2}{d (x^2_{ijd})} 
\frac{dx^2_{ijd}}{d x_{ijd}}
\\
&=
\frac{dz}{d y_{ijd}} 
(1 + \alpha n_{ijd}^2)^{-\beta}
-2\alpha\beta x_{ijd}
\left[
\sum_{i''j''d}
\frac{dz}{d y_{i''j''d}} 
(1 + \alpha n_{i''j''d}^2)^{-\beta-1}
x_{i''j''d}
\frac{dn_{i''j''d}^2}{d (x_{ijd}^2)}
\right]
\\
&=
\frac{dz}{d y_{ijd}} 
(1 + \alpha n_{ijd}^2)^{-\beta}
-2\alpha\beta x_{ijd}
\left[
\sum_{i''j''d}
\eta_{i''j''d}
\frac{dn_{i''j''d}^2}{d (x_{ijd}^2)}
\right],
\quad
\eta_{i''j''d}=
\frac{dz}{d y_{i''j''d}} 
(1 + \alpha n_{i''j''d}^2)^{-\beta-1}
x_{i''j''d}
\end{align*}
Note that the summation can be computed as the derivative of the
\verb!vl_nnpool! block.

% ------------------------------------------------------------------
\subsection{Softmax}\label{s:impl-softmax}
% ------------------------------------------------------------------

Care must be taken in evaluating the exponential in order to avoid underflow or overflow. The simplest way to do so is to divide from numerator and denominator by the maximum value:
\[
 y_{ijk} = \frac{e^{x_{ijk} - \max_d x_{ijd}}}{\sum_{t=1}^D e^{x_{ijt}- \max_d x_{ijd}}}.
\]
The derivative is given by:
\[
\frac{dz}{d x_{ijd}}
=
\sum_{k}
\frac{dz}{d y_{ijk}}
\left(
e^{x_{ijd}} L(\bx)^{-1} \delta_{\{k=d\}}
-
e^{x_{ijd}}
e^{x_{ijk}} L(\bx)^{-2}
\right),
\quad
L(\bx) = \sum_{t=1}^D e^{x_{ijt}}.
\]
Simplifying:
\[
\frac{dz}{d x_{ijd}}
=
y_{ijd} 
\left(
\frac{dz}{d y_{ijd}}
-
\sum_{k=1}^K
\frac{dz}{d y_{ijk}} y_{ijk}.
\right).
\]
In matrix for:
\[
  \frac{dz}{dX} = Y \odot \left(\frac{dz}{dY} 
  - \left(\frac{dz}{dY} \odot Y\right) \bone\bone^\top\right)
\]
where $X,Y\in\real^{HW\times D}$ are the matrices obtained by reshaping the arrays
$\bx$ and $\by$. Note that the numerical implementation of this expression is straightforward once the output $Y$ has been computed with the caveats above.

% ------------------------------------------------------------------
\section{Losses and comparisons}\label{s:impl-losses}
% ------------------------------------------------------------------

% ------------------------------------------------------------------
\subsection{Log-loss}\label{s:impl-loss}
% ------------------------------------------------------------------

The derivative is
\[
\frac{dz}{dx_{ijd}} = - \frac{dz}{dy} \frac{1}{x_{ijc}} \delta_{\{d = c\}}.
\]

% ------------------------------------------------------------------
\subsection{Softmax log-loss}\label{s:impl-sfloss}
% ------------------------------------------------------------------

The derivative is given by
\[
\frac{dz}{dx_{ijd}} 
= - \frac{dz}{dy} \left(\delta_{d=c} - y_{ijc}\right)
\]
where $y_{ijc}$ is the output of the softmax layer. In matrix form:
\[
\frac{dz}{dX} 
= - \frac{dz}{dy} \left(\bone^\top \bfe_c - Y\right)
\]
where $X,Y\in\real^{HW\times D}$ are the matrices obtained by reshaping the arrays
$\bx$ and $\by$ and $\bfe_c$ is the indicator vector of class $c$.

% ------------------------------------------------------------------
\subsection{$p$-distance}\label{s:impl-pdistance}
% ------------------------------------------------------------------

The derivative of the operator without root is given by:
\begin{align*}
\frac{dz}{dx_{ijd}}
&=
\frac{dz}{dy_{ij}}
p |x_{ijd} - \bar x_{ijd}|^{p-1} \operatorname{sign} (x_{ijd} - \bar x_{ijd}).
\end{align*}
The derivative of the operator with root is given by:
\begin{align*}
\frac{dz}{dx_{ijd}}
&=
\frac{dz}{dy_{ij}}
\frac{1}{p}
\left(\sum_{d'} |x_{ijd'} - \bar x_{ijd'}|^p \right)^{\frac{1}{p}-1}
p |x_{ijd} - \bar x_{ijd}|^{p-1} \sign(x_{ijd} - \bar x_{ijd})
\\
&= 
\frac{dz}{dy_{ij}}
\frac{|x_{ijd} - \bar x_{ijd}|^{p-1} \sign(x_{ijd} - \bar x_{ijd})}{y_{ij}^{p-1}}.
\end{align*}
The formulas simplify a little for $p=1,2$ which are therefore implemented as special cases.