Deep learning

An introduction to deep learning

Jeremy Fix

September 18, 2021

Slides made with slidemaker

Radial basis function networks (RBFN) (Broomhead & Lowe, 1988)

Architecture (Broomhead & Lowe, 1988)

  • RBFN are prototype based function approximator.
  • specific architecture with a single layer of learnable feature vectors with “weights” (parameters) \((\mu_j, \sigma_j)_{j\in[0..N_a-1]}\)

\[ \begin{eqnarray*} \phi(x) = \begin{pmatrix} 1 \\ \exp{\frac{-||x-\mu_0||^2}{2\sigma_0^2}} \\ \vdots\\ \exp{\frac{-||x-\mu_{N_a-1}||^2}{2\sigma_{N_a-1}^2}} \\ \end{pmatrix} \end{eqnarray*} \]

Regression

  • identity transfer function \(y = w^T \phi(x)\)
  • L2 loss
    \(L(y, \hat{y}) = \|\hat{y} - y\|^2\)

Binary classification

  • sigmoidal transfer function \(y = \sigma(w^T \phi(x))\)
  • CE loss \[ \begin{array}{l} L(y, \hat{y}) =&-y \log(\hat{y})\\ &-(1-y) \log(1-\hat{y}) \end{array} \]

Multi classification

  • softmax transfer function (see Lecture 1)
  • CE loss (see Lecture 1)

Learning

  • We know how to learn the weights \(w\) : minibatch gradient descent (or a variant thereof)

  • What about the centers and variances ? (Schwenker, Kestler, & Palm, 2001)

    • place them uniformly, randomly, by vector quantization (K-means++(Arthur & Vassilvitskii, 2007), GNG (Fritzke, 1994))

    • two phases : fix the centers/variances, fit the weights

    • three phases : fix the centers/variances, fit the weights, fit everything (\(\nabla_{\mu} L, \nabla_{\sigma} L, \nabla_w L\))

Universal approximator

Theorem : Universal approximation (Park & Sandberg, 1991)

Denote \(\mathcal{S}\) the family of functions based on RBF in \(\mathbb{R}^d\): \[\mathcal{S} = \{g \in \mathbb{R}^d \to \mathbb{R}, g(x) = \sum_i w_i K(\frac{x-\mu_i}{\sigma}), w \in \mathbb{R}^N\}\] with \(K : \mathbb{R}^d \rightarrow \mathbb{R}\) continuous almost everywhere and \(\int_{\mathbb{R}^d}K(x)dx \neq 0\),
Then \(\mathcal{S}\) is dense in \(L^p(\mathbb{R})\) for every \(p \in [1, \infty)\)

In particular, it applies to the gaussian kernel introduced before.

Example

Feedforward neural networks (FNN)

Architecture

A feedforward neural network
A feedforward neural network

Architecture

A feedforward neural network
A feedforward neural network

Vocabulary

  • Depth : number of weight layers
  • Width : number of units per layer
  • Parameters : Weights and biases for every unit
  • Skip layer connections can bypass layers
  • one hidden transfer function \(f\), one task-specific output transfer function \(g\)

Hidden transfer function

  • historically: hyperbolic tangent \(\tanh(x) = \frac{e^x - e^{-x}}{e^x + e^{-x}}\) or sigmoid \(\sigma(x) = \frac{1}{1 + \exp(-x)}\)
  • now mainly Recitifed Linear Units (ReLu)(Nair & Hinton, 2010),(Krizhevsky, Sutskever, & Hinton, 2012) or variants : \[ \mbox{relu}(x) = \max(x, 0) \]

ReLu are more favorable for the gradient flow than the saturating functions (more on that latter when discussing computational graphs and gradient computation).

Some other recent hidden transfer functions

Relu (Nair & Hinton, 2010)

\[\begin{equation*} \scriptstyle f(x) = \begin{cases} x & \mbox{ if } x \geq 0\\ 0 & \mbox { if } x < 0 \end{cases} \end{equation*}\]

Leaky Relu
(Maas, Hannun, & Ng, 2013)
Parametric ReLu
(He, Zhang, Ren, & Sun, 2015)

\[\begin{equation*} \scriptstyle f(x) = \begin{cases} x & \mbox{ if } x \geq 0\\ \alpha x & \mbox { if } x < 0 \end{cases} \end{equation*}\]

Exponential Linear Unit
(Clevert, Unterthiner, & Hochreiter, 2016)

\[\begin{equation*} \scriptstyle f(x) = \begin{cases} x & \mbox{ if } x \geq 0\\ \alpha (\exp(x) - 1) & \mbox { if } x < 0 \end{cases} \end{equation*}\]

Output transfer function

Exactly as when we discussed about the RBF, this is task dependent.

Regression

  • identity transfer function \(y = w^T \phi(x)\)
  • L2 loss
    \(L(y, \hat{y}) = \|\hat{y} - y\|^2\)

Binary classification

  • sigmoidal transfer function \(y = \sigma(w^T \phi(x))\)
  • CE loss \[ \begin{array}{l} L(y, \hat{y}) =&-y \log(\hat{y})\\ &-(1-y) \log(1-\hat{y}) \end{array} \]

Multi classification

  • softmax transfer function (see Lecture 1)
  • CE loss (see Lecture 1)

Universal approximation

Any well behaved function can be arbitrarily approximated with a single layer FNN (Cybenko, 1989), (Hornik, 1991)

Intuition

  • Transform the input with a linear transform \(y=w^Tx\)
  • Take a sigmoid transfer function \(z = f(y) = \frac{1}{1+e^{-y}}\) : this is the output of the hidden layer
  • combine multiple activities in the \(z-\)layer to build up gaussian like kernels
Substracting z- layer activities to produce RBF kernels
Substracting \(z-\) layer activities to produce RBF kernels
  • weight such substractions and you are back to the RBF universal approximation theorem

At that point, you may wonder why we bother about deep learning, right ?

Why do we bother about deep learning ?

  • Single hidden layer FFN are universal approximators but the hidden layer can be arbitrarily large
  • a deep network (large number of layers) builds high level features by composing lower level features which can be reused by multiple units. Image analogy :
    • first layer : extract oriented contours, texture filters, ..
    • second layer : learn corners, crosses, curves, by combining contours
    • next layers : build up more and more complex features
  • a shallow network must learn all the possibly complex filters at once, no real way to compose
  • early theoretical results on logic gates circuits (Hastad, 1986). More recent works on ReLU FFN (Montufar, Pascanu, Cho, & Bengio, 2014)
A logical circuit as of studied in (Hastad, 1986)
A logical circuit as of studied in (Hastad, 1986)
Space folding as discussed in (Montufar et al., 2014)
Space folding as discussed in (Montufar et al., 2014)

Training : error backpropagation

Training is performed by gradient descent which was popularized by (Rumelhart, Hinton, & Williams, 1986) who called it error backpropagation (but (Werbos, 1981) already introduced the idea, see (Schmidhuber, 2015)).

Gradient descent is an iterative algorithm :

  • initialize the weights and biases : \(w_0\)
  • at every iteration compute : \[ w \leftarrow w - \epsilon \nabla_w J \]

Remember : by minibatch gradient descent (see Lecture 1)

The question is : how do you compute \(\frac{\partial J}{\partial w_i}\) ??

Example on a regression problem

0- Imports

1- Loading the data

Doc: Dataset, DataLoader. Pin memory Iterating over train_dataloader gives a pair of tensors of shape \((64, 8)\) and \((64,)\).

Example on a regression problem

2- Define the network

Doc: Linear, Sequential

Example on a regression problem

3- Define the loss, optimizer, callbacks, …

Doc: MSELoss, Adam, StepLR

Example on a regression problem

4- Iterate and monitor

Evaluation

Computational graph and differential programming

Computational graph

A computational graph is a directed acyclic graph where nodes are :

  • variables (weights, inputs, outputs, targets, …)
  • operations (ReLu, Softmax, \(w^Tx + b\), losses, updates, ..)

Example graph for a linear regression \(\mathbb{R}^8 \mapsto \mathbb{R}\) with minibatch \((X, y)\)

\[ J = \frac{1}{M} \sum_{i=0}^{63} (w_1^T x_i + b_1 - y_i)^2 \]

Computational graph

Problem computing the partial derivatives with respect to the variables \(\frac{\partial J}{\partial var}\).

You just need to provide the local derivatives of the output w.r.t the inputs.

And then apply the chain rule.

ex : \(\frac{\partial J}{\partial w_1} \in \mathcal{M}_{1, 8}(\mathbb{R})\), assuming numerator layout

Computational graph : the chain rule

Numerator layout convention (otherwise, we transpose and reverse the jacobian product order):

The derivative of a scalar with respect to a vector is a row vector : \[ y \in \mathbb{R}, x \in \mathbb{R}^n, \frac{dy}{dx} \in \mathcal{M}_{1, n}(\mathbb{R}) \]

More generally, the derivative of a vector valued function \(y : \mathbb{R}^{n_x} \mapsto \mathbb{R}^{n_y}\) with respect to its input (the Jacobian) is a \(n_y \times n_x\) matrix :

\[ x \in \mathbb{R}^{n_x}, y(x) \in \mathbb{R}^{n_y}, \frac{dy}{dx}(x) = \begin{bmatrix} \frac{\partial y_1}{\partial x_1} & \frac{\partial y_1}{\partial x_2} & \cdots & \frac{\partial y_{1}}{\partial x_{n_x}} \\ \frac{\partial y_2}{\partial x_1} & \frac{\partial y_2}{\partial x_2} & \cdots & \frac{\partial y_{2}}{\partial x_{n_x}} \\ \vdots & \vdots & \ddots & \vdots \\ \frac{\partial y_{n_y}}{\partial x_1} & \frac{\partial y_{n_y}}{\partial x_2} & \cdots & \frac{\partial y_{n_y}}{\partial x_{n_x}} \end{bmatrix}(x) \]

Computational graph : the chain rule

For a (single-path) chain \(y_1 \rightarrow y_2 = f_1(y_1) \rightarrow y_3 = f_2(y_2) \cdots y_n = f_{n-1}(y_{n-1})\), of vector valued functions \(y_1 \in \mathbb{R}^{n_1}, y_2\in\mathbb{R}^{n_2}, \cdots y_n \in \mathbb{R}^{n_n}\),

\[ \frac{\partial y_n}{\partial y_1} = \frac{\partial y_n}{\partial y_{n-1}}\frac{\partial y_{n-1}}{\partial y_{n-2}}\cdots\frac{\partial y_2}{\partial y_1} \]

ex : \(\frac{\partial J}{\partial w_1} = \frac{\partial J}{\partial y_1} \frac{\partial y_1}{\partial w_1} = \frac{2}{N} (y_1-y)^T X \in \mathbb{R}^8\), assuming numerator layout

For matrix variables, we should be introducing tensors. See also this and this

The chain rule : multiple paths

For multiple paths, in principle we sum over all the paths : \[ \frac{\partial y}{\partial x} = \sum_{j=3,4} \frac{\partial y}{\partial y_i}\frac{\partial y_i}{\partial x} = y_4 \frac{\partial y_3}{\partial x} + y_3 \frac{\partial y_4}{\partial x} = y_4 f'(y_1) w_1^T + y_3 f'(y_2) w_2^T \in \mathbb{R}^8 \]

The chain rule : multiples paths

But this can be computationally (too) expensive :

  • there can be many paths you need to identify and sum over : L layers, N units, \(N^L\) paths
  • and you must repeat the process for every variable w.r.t. which you want to differentiate
  • some computations can be factored (e.g. \(\frac{\partial y_2}{\partial x}\), \(\frac{\partial y_1}{\partial x}\))

Automatic differentiation : forward mode

Let us be more efficient : forward mode differentiation

Idea: To compute \(\frac{\partial y}{\partial x}\), forward propagate \(\frac{\partial }{\partial x}\)
e.g. \(\frac{\partial y}{\partial x} = e^{y_1+y_2} \left[ y_2(1+y_1)w_1^T + y_1(1+y_2)w_2^T\right]\)

Welcome to the field of automatic differentiation (AD). For more, see (Griewank, 2012), (Griewank & Walther, 2008) (see also (Olah, 2015), (Paszke et al., 2017))

Automatic differentiation : reverse mode

Let us be (sometimes) even more efficient : reverse mode differentiation

Idea: To compute \(\frac{\partial y}{\partial x}\), backward propagate \(\frac{\partial y}{\partial }\) (compute the adjoint)
e.g. \(\frac{\partial y}{\partial x} = (y_3 y_4 + y_3 e^{y_1})w_2^T + (y_4y_3 + y_4 e^{y_2})w_1^T\)

Oh ! We also got \(\frac{\partial y}{\partial w_2}\), \(\frac{\partial y}{\partial b_2}\), …

This is more efficient than forward mode when we have much more inputs than outputs.

A Review of Automatic Differentiationand its Efficient Implementation

Gradient error backpropagation

In (Rumelhart et al., 1986), the algorithm was called “error backpropagation” : why ?

Suppose a 2-layer multi-layer feedforward network and propagating one sample, with a scalar loss : \[ L = g( y_i, \begin{bmatrix} & & \\ & W_2 (n_2 \times n_1) & \\ & & \end{bmatrix} f( \begin{bmatrix} & & \\ & W_1 (n_1 \times n_x) & \\ & & \end{bmatrix} \begin{bmatrix} \\ x_i \\ \phantom{} \end{bmatrix} )) \in \mathbb{R} \]

\(g\) could be a squared loss for regression (with \(n_2=1\)), or CrossEntropyLoss (with logits and \(n_2=n_{class}\)) for multiclass classification.

We denote \(z_1 = W_1 x_i, z_2 = W_2 f(z_1)\) and \(\delta_i = \frac{\partial L}{\partial z_i} \in \mathbb{R}^{n_i}\).

Then : \[ \begin{align} \delta_2 &= \frac{\partial L}{\partial z_2} = \frac{\partial g(x_1, x_2)}{\partial x_2}(y_i, z_2) \\ \delta_1 &= \frac{\partial L}{\partial z_1} = \frac{\partial L}{\partial z_2} \frac{\partial z_2}{\partial z_1} = \begin{bmatrix} & & \delta_2 & & \end{bmatrix} \begin{bmatrix} & & \\ & W_2(n_2 \times n_1) & \\ & & \phantom{}\end{bmatrix} \text{diag}(f'(z_1)) \end{align} \] The errors of \(\delta_2\) are integrated back through the weight matrix that was used for the forward pass. (See also (Nielsen, 2015), chap 2).

Gradient descent in deep learning

Training in two phase

  • Evaluation of the outputs : forward propagation / forward pass
  • Evaluation of the gradient : reverse-mode differentiation / backward pass

warning The reverse-mode differentiation uses the variables computed in the forward pass

\(\rightarrow\) we can apply efficiently stochastic gradient descent to optimize the parameters of our neural networks !

Note the computational graph can be extended to encompass the operations of the backward pass.

Gradient descent in practice

  • The deep learning frameworks all compute the backward pass automatically.
  • The computational graphs can be built dynamically (eager mode) or static (JIT)

The way toward differentiable programming

The computational graph is a central notion in modern neural networks/deep learning. Broaden the scope with differential programming.

In the recent years, “fancier” differentiable blocks others than \(f(W f(W..))\), and that are dynamically built (eager mode).


Spatial Transformer Networks
(Jaderberg, Simonyan, & Zisserman, 2015)

Content/Location based addressing
Neural Turing Machine(Graves et al., 2016)

Gradient descent algorithms

Does it make sense to use gradient descent ?

Indeed :

  • we cannot do better than a local minima
  • neural networks lead to non convex optimization. For example, consider a 2-layer FFN :

\[ \begin{align*} & \begin{bmatrix} \\ x \\ \phantom{} \end{bmatrix}\\ \begin{bmatrix} & & \\ & W_1 & \\ & & \phantom{} \end{bmatrix} & \begin{bmatrix} \\ y_1 \\ \phantom{} \end{bmatrix} \end{align*} \]

\[ \begin{align*} & \begin{bmatrix} \\ f(y_1) \\ \phantom{} \end{bmatrix}\\ \begin{bmatrix} & & \\ & W_2 & \\ & & \phantom{} \end{bmatrix} & \begin{bmatrix} \\ y_2 \\ \phantom{} \end{bmatrix} \end{align*} \]

But empirically, most local minima are close (in performance) to the global minimum, especially with large/deep networks. See (Dauphin et al., 2014), (Pascanu, Dauphin, Ganguli, & Bengio, 2014), (Choromanska, Henaff, Mathieu, Arous, & LeCun, 2015). Saddle points seem to be more critical.

First order methods : Minibatch stochastic gradient descent

Algorithm

  • Start at \(\theta_0\)
  • for every minibatch : \[ \begin{align*} \theta(t+1) &= \theta(t) - \epsilon \nabla_\theta L(\theta(t))\\ L(\theta) &= \frac{1}{M} \sum_i J(\theta, x_i, y_i) \end{align*} \]

Rationale (Taylor expansion) : \(L(\theta_{t+1}) \approx L(\theta_{t}) + (\theta_{t+1} - \theta_{t})^T \nabla_{\theta} L(\theta_{t})\)

The choice of the batch size :

  • Stochastic gradient descent (small minibatch, \(M=1\)) : noisy estimate, not GPU friendly
  • Batch Gradient descent (\(M=N\)) : More GPU friendly. But more prone to bad generalization (generalization gap) and to local minima (Keskar, Mudigere, Nocedal, Smelyanskiy, & Tang, 2017). Roughly speaking, we should avoid sharp minima.

The optimization may converge slowly or even diverge if the learning rate \(\epsilon\) is not appropriate.

Choosing a learning rate

The impact of the learning rate on the optimization (LeCun, Bottou, Orr, & Müller, 1998)
The impact of the learning rate on the optimization (LeCun, Bottou, Orr, & Müller, 1998)




Bengio: “The optimal learning rate is usually close to the largest learning rate that does not cause divergence of the training criterion” (Bengio, 2012)

Karpathy “\(0.0003\) is the best learning rate for Adam, hands down.” (Twitter, 2016)

(Note: Adam will be discussed in few slides)

See also :
- Practical Recommendations for gradient-based training of deep architectures (Bengio, 2012)
- Efficient Backprop (LeCun et al., 1998)

Example regression problem

Setup

  • \(N=30\) samples generated with : \[ y = 3 x + 2 + \mathcal{U}(-0.1, 0.1) \]
  • Model : \(f_\theta(x) = \theta^T\begin{bmatrix} 1 \\ x\end{bmatrix}\),
  • L2 loss : \(L(y_i, f_{\theta}(x_i)) = (y_i - f_{\theta}(x_i))^2\)
Our simple dataset
Our simple dataset

Example using SGD

Parameters : \(\epsilon=0.005\), \(\theta_0 = \begin{bmatrix} 10 \\ 5\end{bmatrix}\)

Converges to \(\theta_{\infty} = \begin{bmatrix} 1.9882 \\ 2.9975\end{bmatrix}\)

The optimization path
The optimization path
The value of the function
The value of the function
The components of \nabla_\theta J
The components of \(\nabla_\theta J\)

First order methods : momentum

Algorithm : Let us damp the oscillations with a low pass on \(\nabla_{\theta}\)

  • Start at \(\theta_0\), \(v_0 = 0\)
  • for every minibatch : \[ \begin{align*} v(t+1) &= \mu v(t) - \epsilon \nabla_{\theta} J(\theta(t))\\ \theta(t+1) &= \theta(t) + v(t+1) \end{align*} \]

Usually \(\mu \approx 0.9\) or \(0.99\).

  • as an exponential moving average, it low pass filters and therefore dampen oscillations along fast varying dimensions
  • it can accelerate (increase the learning rate) in constant directions (or low curvature).
    If \(\nabla_{\theta} J = g\), \(v(0) = 0\) \[ v(t) = -\epsilon g \sum_{i=0}^{t-1} \mu^i = -\epsilon g \frac{1-\mu^{t}}{1-\mu} \]

See also distill.pub. Note the frameworks may implement subtle variations.

Example using SGD with momentum

Parameters : \(\epsilon=0.005\), \(\mu=0.6\), \(\theta_0 = \begin{bmatrix} 10 \\ 5\end{bmatrix}\)

Converges to \(\theta_{\infty} = \begin{bmatrix} 1.9837 \\ 2.9933\end{bmatrix}\)

The optimization path
The optimization path
The value of the function
The value of the function

First order methods : Nesterov momentum

Idea Look ahead to potentially correct the update. Based on Nesterov Accelerated Gradient. Formulation of (Sutskever, Martens, Dahl, & Hinton, 2013)

Algorithm

  • Start at \(\theta_0\)
  • for every minibatch : \[ \begin{align*} \overline{\theta}(t) &= \theta(t) + \mu v(t)\\ v(t+1) &= \mu v(t) - \epsilon \nabla_{\theta}J(\overline{\theta}(t))\\ \theta(t+1) &= \theta(t) + v(t+1) \end{align*} \] Nesterov gradient with Sutskever reformulation

Example using SGD with Nesterov momentum

Parameters : \(\epsilon=0.005\), \(\mu=0.8\), \(\theta_0 = \begin{bmatrix} 10 \\ 5\end{bmatrix}\)

Converges to \(\theta_{\infty} = \begin{bmatrix} 1.9738 \\ 2.9914\end{bmatrix}\)

The optimization path
The optimization path
The value of the function
The value of the function

Comparison of the 1st order methods

On our simple regression problem

SGD
SGD
Momentum
Momentum
Nesterov
Nesterov

First order : adaptive learning rate

You should always adapt your learning rate with a learning rate scheduler

  • Linear decrease from \(\epsilon_0\) downto \(\epsilon_f\)
  • halve the learning rate when the validation error stops improving
  • halve the learning rate on a fixed schedule (every \(50th\) epochs)
Resnet training curves. “The learning rate starts from 0.1 and is divided by 10 when the error plateaus”
Resnet training curves. “The learning rate starts from 0.1 and is divided by 10 when the error plateaus”

Adaptive first order : adaptive learning rate

Some more recent approaches are changing the picture of “decreasing learning rate” (“Robbins Monro conditions”)

The 1cycle policy
The 1cycle policy

See (Smith, 2018), The 1cycle policy - S. Gugger

SGDR
SGDR

Stochastic Gradient Descent with Warm Restart (Loshchilov & Hutter, 2017)

The improved performances may be linked to reaching flatter minimums (i.e. with predictions less sensitive than sharper minimums). The models reached before the warm restarts can be averaged (see Snapshot ensemble).

It seems also that initial large learning rates tend to lead to better models on the long run (Li, Wei, & Ma, 2019)

Adaptive first order : Adagrad

Adagrad Adaptive Gradient (Duchi, Hazan, & Singer, 2011)

  • Accumulate the square of the gradient \[ r(t+1) = r(t) + \nabla_{\theta}J(\theta(t)) \odot \nabla_{\theta}J(\theta(t))\\ \]
  • Scale individually the learning rates \[ \theta(t+1) = \theta(t) - \frac{\epsilon}{\delta + \sqrt{r(t+1)}} \odot \nabla_{\theta}J(\theta(t)) \]

The \(\sqrt{.}\) is experimentally critical ; \(\delta \approx [1e-8, 1e-4]\) for numerical stability.

Small gradients \(\rightarrow\) bigger learning rate for moving fast along flat directions
Big gradients \(\rightarrow\) smaller learning rate to calm down on high curvature.

But accumulation from the beginning is too aggressive. Learning rates decrease too fast.

Adaptive first order : RMSprop

RMSprop Hinton(unpublished, Coursera)

Idea: we should be using an exponential moving average when accumulating the gradient.

  • Accumulate the square of the gradient \[ r(t+1) = \rho r(t) + (1-\rho)\nabla_{\theta}J(\theta(t)) \odot \nabla_{\theta}J(\theta(t))\\ \]
  • Scale individually the learning rates \[ \theta(t+1) = \theta(t) - \frac{\epsilon}{\delta + \sqrt{r(t+1)}} \odot \nabla_{\theta}J(\theta(t)) \] \(\rho \approx 0.9\)

Adaptive first order : ADAM

Adaptive Moments (ADAM) (Kingma & Ba, 2015)

  • Like momentum and RMSprop, store running averages of past gradients : \[ \begin{align*} m(t+1) &= \beta_1 m(t) + (1-\beta_1)\nabla_{\theta}J(\theta(t)\\ v(t+1) &= \beta_2 v(t) + (1-\beta_2)\nabla_{\theta}J(\theta(t)\odot \nabla_{\theta}J(\theta(t) \end{align*} \] \(m(t)\) and \(v(t)\) are the first moment and second (uncentered) moments of \(\nabla_{\theta} J\). They are bias corrected \(\hat{m}(t)\), \(\hat{v}(t)\) and then :

\[ \theta(t+1) = \theta(t) - \frac{\epsilon}{\delta + \sqrt{\hat{v}(t+1)}} \hat{m}(t+1) \]

and some others : Adadelta (Zeiler, 2012), … , YellowFin (Zhang & Mitliagkas, 2018).

See Sebastian ruder blog post, or John Chen blog post

First order : to sum up

(Goodfellow, Bengio, & Courville, 2016) There is currently no consensus[…] no single best algorithm has emerged[…]the most popular and actively in use include SGD,SGD with momentum, RMSprop, RMSprop with momentum, Adadelta and Adam.

See also Chap. 8 of (Goodfellow et al., 2016)

A glimpse into second order methods

Rationale : \[ J(\theta) \approx J(\theta_0) + (\theta - \theta_0)^T \nabla_{\theta}J(\theta_0) + \frac{1}{2}(\theta - \theta_0)^T \nabla^2_{\theta} J(\theta_0) (\theta - \theta_0) \] with \(H = \nabla^2J\) the Hessian matrix, a \(n_\theta \times n_\theta\) matrix hosting the second derivatives of \(J\).

The second derivates are much more noisy than the first derivative (gradient), a larger batch size is usually required to prevent instabilities.

  • Conjugate gradient : using line search (or hessian) along \(\nabla_{\theta}J(\theta_k)\)
  • Newton : never use except if you want to find critical points (Dauphin et al., 2014). Solves above for \(\theta\) and find \(\nabla_\theta^2J(\theta_0) . (\theta - \theta_0) = -\nabla_\theta J(\theta_0)\)
  • Quasi Newton : BFGS (approximating \(H^{-1}\)), L-BFGS, and saddle-free versions (Dauphin et al., 2014).

Initialization and the distributions of activations and gradients

The starting point is important : XOR

XOR is easy right ?

  • Model : 2-4-1, Sigmoid activations (great!); 17 parameters
  • Init : \(\mathcal{U}(−10, 10)\), bias=0 (hum hum)
  • Loss : Binary cross entropy (great!)
  • Optimizer : SGD ( = 0.1, momentum=0.99 )

But it fails miserably (6/20 fails). Tmax=1000

BCE Loss and accuracy on the training set
BCE Loss and accuracy on the training set

The starting point is important : XOR

XOR is easy right ?

  • Model : 2-4-1, Sigmoid activations (great!); 17 parameters
  • Init : \(\mathcal{N}(0, \frac{1}{\sqrt{fan_{in}}})\), bias=0 (great!)
  • Loss : Binary cross entropy (great!)
  • Optimizer : SGD ( = 0.1, momentum=0.99 )

Now it is better (0/20 fails). Tmax=1000

BCE Loss and accuracy on the training set
BCE Loss and accuracy on the training set

Pretraining

Historically, training deep FNN was known to be hard, i.e. bad generalization errors.

The starting point of a gradient descent has a dramatic impact :

  • neural history compressors (Schmidhuber, 1992)
  • competitive learning (Maclin & Shavlik, 1995)
  • unsupervised pretraining based on Boltzman machines (Hinton, 2006)
  • unsupervised pretraining based on auto-encoders (Bengio, Lamblin, Popovici, & Larochelle, 2006)
Pretraining with auto-encoders
Pretraining with auto-encoders

Pretraining is no more used (because of xxRelu, Initialization schemes, ..)

Standardizing your inputs

Gradient descent converges faster if your data are normalized and decorrelated. Denote by \(x_i \in \mathbb{R}^d\) your input data, \(\hat{x}_i\) its normalized.

  • Min-max scaling \[ \forall i,j \hat{x}_{i,j} = \frac{x_{i,j} - \min_k x_{k,j}}{\max_k x_{k,j} - \min_k x_{k,j} + \epsilon} \]
  • Z-score normalization (goal: \(\hat{\mu}_j = 0, \hat{\sigma}_j = 1\)) \[ \forall i,j, \hat{x}_{i,j} = \frac{x_{i,j} - \mu_j}{\sigma_j + \epsilon} \]

  • ZCA whitening (goal: \(\hat{\mu}_j = 0, \hat{\sigma}_j = 1\), \(\frac{1}{n-1} \hat{X} \hat{X}^T = I\))

\[ \hat{X} = W X, W = \frac{1}{\sqrt{n-1}} (XX^T)^{-1/2} \]

Z-score normalization / Standardizing the inputs

Remember our linear regression : \(y = 3x+2+\mathcal{U}(-0.1, 0.1)\), L2 loss, 30 1D samples

Loss with raw inputs
Loss with raw inputs
Loss with standardized inputs
Loss with standardized inputs

General strategy

  • A good initialization should break the symmetry : constant initialization schemes make units learning all the same thing

  • A good initialization should start optimization in a region of low capacity : linear neural network






  • A good initialization scheme should preserve the distribution of the activations and gradients : exploding/vanishing gradients

The exploding and vanishing gradient problem

The Fundamental Deep Learning Problem first observed by (Josef Hochreiter, 1991) for RNN, the gradient can either vanish or explode, especially in deep networks (RNN are very deep).

  • Remember that the backpropagated gradient involves : \[ \frac{\partial J}{\partial x_l} = \frac{\partial J}{\partial y_L} W_L f'(y_l) W_{L-1} f'(y_{l-1}) \cdots \] with \(y_l = W_l x_l + b, x_l = f(y_{l-1})\).

  • We see a pattern like \((W.f')^L\) which can diverge or vanish for large \(L\).

  • especially, with the sigmoid :\(f' < 1\).

With a ReLu, the positive part has \(f' = 1\).

Preventing vanishing/exploding gradient

  • We must ensure a good flow of gradient :
    • using appropriate transfer functions ReLu, PreLu, etc..
    • using architectural elements :
      • ResNet (CNN) : shortcurt connections
      • LSTM (RNN): constant error caroussel
  • We can prevent exploding gradient by clipping (Pascanu, Mikolov, & Bengio, 2013)
Exploding gradient and the effect of clipping. Experiment with 50 layers, single unit, sigmoid transfer function
Exploding gradient and the effect of clipping. Experiment with 50 layers, single unit, sigmoid transfer function

LeCun Initialization

In (LeCun et al., 1998), Y. LeCun provided some guidelines on the design:

Aim Initialize the weights/biases to keep \(f\) in its linear part through multiple layers:

  • Use a symmetric transfer function \(f(x) = 1.7159 \tanh(\frac{2}{3}x)\), \(\rightarrow\) \(f(1) = 1\), \(f(-1) = -1\)
  • set the biases to \(0\)

  • initialize randomly and independently from \(\mathcal{N}(\mu=0, \sigma^2=\frac{1}{fan_{in}})\).

If \(x \in \mathbb{R}^n\) is \(\mathcal{N}(0, \Sigma = I)\), \(w \in \mathbb{R}^n\) is \(\mathcal{N}(μ=0, \Sigma=\frac{1}{n}I)\), then :

\[ \begin{align*} E[w^T x + b] &= E[w^T x] = \sum_i E[w_i x_i] = \sum_i E[w_i] E[x_i] = 0\\ var[w^T x + b] &= var[w^T x] \\ & = \sum_i \sigma^2_{w_i}\sigma^2_{x_i} + \sigma^2_{w_i}\mu^2_{x_i} + \mu^2_{w_i}\sigma^2_{x_i}\\ &= \sum_i \sigma^2_{w_i}\sigma^2_{x_i} = \frac{1}{n}\sum \sigma^2_{x_i} = 1 \end{align*} \]

Xavier (Glorot) Initialization

Idea we must preserve the same distribution along the forward and backward pass (Glorot & Bengio, 2010).

This prevents:

  • the saturation of saturating transfer functions (e.g. tanh, sigmoid)
  • vanishing/exploding gradient

Glorot (Xavier) initialization scheme for a feedforward network \(f(W_{n}..f(W^1f(W_0 x+b_0)+b_1)...+b_n)\) with layer sizes \(n_i\):

  • the input dimensions should be centered, normalized, uncorrelated
  • symmetric activation function, with \(f'(0) = 1\) (e.g. \(f(x)=\tanh(x), f(x)=4(\frac{1}{1+e^{-x}}-0.5)\))

Assuming the linear regime \(f'() = 1\) of the network : \[ \begin{align*} \mbox{Forward propagation variance constraint :} \forall i, fan_{in_i} \sigma^2_{W_i} &= 1\\ \mbox{Backward propagation variance constraint :} \forall i, fan_{out_i} \sigma^2_{W_i} &= 1 \end{align*} \] Compromise : \(\forall i, \sigma^2_{W_i} = \frac{2}{fan_{in} + fan_{out}}\)
- Glorot (Xavier) uniform : \(\mathcal{U}(-\frac{\sqrt{6}}{\sqrt{fan_{in}+fan_{out}}}, \frac{\sqrt{6}}{\sqrt{fan_{in}+fan_{out}}})\), b=0
- Glorot (Xavier) normal : \(\mathcal{N}(0, \frac{\sqrt{2}}{\sqrt{fan_{in}+fan_{out}}})\), b=0

He Initialization

Idea we must preserve the same distribution along the forward and backward pass for rectifiers (He et al., 2015). For a feedforward network \(f(W_{n}..f(W^1f(W_0 x+b_0)+b_1)...+b_n)\) with layer sizes \(n_i\):

  • the input dimensions should be centered, normalized, uncorrelated
  • ReLu activation \(f(x) = \max(x, 0)\)
  • weights initialized with symmetric distribution, zero mean \(\mu_{w_l} = 0\), independently. Bias set to \(b=0\)
  • the components of \(x_l\) are assumed i.i.d.; Note they are not centered (because of ReLu) \[ \begin{align*} \mathbf{y}_l &= \begin{bmatrix} \vdots \\ y_l \\ \vdots\end{bmatrix} = W_l \mathbf{x}_l + \mathbf{b} = W_l f(\mathbf{y}_{l-1}) + \mathbf{b}\\ \mu_{y_l} &= E[\sum_i w_{l,i}x_{l,i}] = \mu_{w_l}\sum_i \mu_{x_{l,i}} = 0\\ \sigma^2_{y_l} &= n_l\sigma^2_{w_l x_l} = n_i \mu_{w_l^2} \mu_{x_l^2} = n_l \sigma^2_{w_l} \mu_{x_l^2} (\mbox{because $\mu_{w_l} = 0$})\\ \mu_{x_l^2} &= \int_{y_{l-1}} \max(0, y_{l-1})^2dp_{y_{l-1}} = \frac{1}{2} \mu_{y_{l-1}^2} =\frac{1}{2} \sigma^2_{y_{l-1}} (\mbox{$\mu_{y_{l-1}}=0$ and $y_{l-1}$ has symmetric distrib.}) \end{align*} \]

So, \(\sigma^2_{y_l} = \frac{1}{2}n_l \sigma^2_{w_l} \sigma^2_{y_{l-1}}\). To preserve the variance, we must guarantee \(\frac{1}{2} n_l \sigma^2_{w_l} = 1\).

We used : if \(X\) and \(Y\) are independent : \(\sigma^2_{X.Y} = \mu_{X^2}\mu_{Y^2} - \mu_X^2 \mu_Y^2\)

He initialization

Idea we must preserve the same distribution along the forward and backward pass for rectifiers (He et al., 2015). For a feedforward network \(f(W_{n}..f(W^1f(W_0 x+b_0)+b_1)...+b_n)\) with layer sizes \(n_i\):

  • the input dimensions should be centered, normalized, uncorrelated
  • ReLu activation \(f(x) = \max(x, 0)\)
  • weights initialized with symmetric distribution, zero mean \(\mu_{w_l} = 0\), independently. Bias set to \(b=0\)
  • the components of \(x_l\) are assumed i.i.d.; Note they are not centered (because of ReLu)

\[ \begin{align*} \mbox{Forward propagation variance constraint :} \forall i, \frac{1}{2}fan_{in_i} \sigma^2_{W_i} &= 1\\ \mbox{Backward propagation variance constraint :} \forall i, \frac{1}{2}fan_{out_i} \sigma^2_{W_i} &= 1 \end{align*} \]

He suggests to use either one or the other, e.g. \(\sigma^2_{W_i} = \frac{2}{fan_{in}}\)
- He uniform : \(\mathcal{U}(-\frac{\sqrt{6}}{\sqrt{fan_{in}}}, \frac{\sqrt{6}}{\sqrt{fan_{in}}})\), b=0
- He normal : \(\mathcal{N}(0, \frac{\sqrt{2}}{\sqrt{fan_{in}}})\), b=0

Note: for PreLu : \(\frac{1}{2} (1 + a^2) fan_{in} \sigma^2_{W_i} = 1\)

Weight initialization in practice (PyTorch)

By default, the parameters are initialized randomly. e.g. in torch.nn.Linear :

Oh, but that’s not what we should use for ReLu ?!?! Indeed you are right, see this issue. This is to avoid breaking with the way torch(lua) was initializing.

Internal covariate shift

(Ioffe & Szegedy, 2015) observed the change in distribution of network activations due to the change in network parameters during training.

Experiment 3 fully connected layers (100 units), sigmoid, softmax output, MNIST dataset

left) Test accuracy, right)Distribution of the activations of the last hidden layer during training, {15, 50, 85}th percentile
left) Test accuracy, right)Distribution of the activations of the last hidden layer during training, {15, 50, 85}th percentile

Batch Normalization

Idea standardize the activations of every layers to keep the same distributions during training (Ioffe & Szegedy, 2015)

  • The gradient must be aware of this normalization, otherwise may get parameter explosion (see (Ioffe & Szegedy, 2015)) \(\rightarrow\) we need a differentiable normalization layer

  • introduces a differentiable Batch Normalization layer : \[ z = g(W x + b) \rightarrow z = g(BN(W x)) \]

BN operates element-wise : \[ \begin{align*} y_i &= BN_{\gamma,\beta} (x_i) = \gamma \hat{x}_i + \beta\\ \hat{x}_i &= \frac{x_i - \mu_{\mathcal{B}, i} }{\sqrt{\sigma^2_{\mathcal{B}, i} + \epsilon}} \end{align*} \] with \(\mu_{\mathcal{B},i}\) and \(\sigma_{\mathcal{B},i}\) statistics computed on the mini batch during training.

Learning faster, with better generalization.

Batch normalization

During training

  • put BN layers everywhere along the network, after the linear layer, before the ReLus
  • evaluate the statistics \(\mu, \sigma\) over the minibatches
  • update an exponential moving average of the mean \(\mu_{\mathcal{B}}\) and variance \(\sigma^2_{\mathcal{B}}\)

During inference (test) :

  • use the running average as the statistics to standardize : this is now just a fixed affine transform.

warningDo not forget to switch to test mode :

Some recent works challenge the idea of covariate shift (Santurkar, Tsipras, Ilyas, & Ma, 2018), (Bjorck, Gomes, Selman, & Weinberger, 2018). The loss seems smoother allowing larger learning rates, better generalization, robustness to hyperparameters.

Regularization

L2 penalty

Add a L2 penalty on the weights, \(\alpha > 0\)

\[ \begin{align*} J(\theta) &= L(\theta) + \frac{\alpha}{2} \|\theta\|^2_2 = L(\theta) + \frac{\alpha}{2}\theta^T \theta\\ \nabla_\theta J &= \nabla_\theta L + \alpha \theta\\ \theta &\leftarrow \theta - \epsilon \nabla_\theta J = (1 - \alpha \epsilon) \theta - \epsilon \nabla_\theta L \end{align*} \] Called L2 regularization, Tikhonov regularization, weight decay

Example RBF, 1 kernel per sample, \(N=30\), noisy inputs,

\alpha=0
\(\alpha=0\)
\alpha=2
\(\alpha=2\)
\theta^\star
\(\theta^\star\)

See chap 7 of (Goodfellow et al., 2016) for a geometrical interpretation

Intuition : for linear layers, the gradient of the function equals the weights. Small weights \(\rightarrow\) small gradient \(\rightarrow\) smooth function.

L2 penalty

In theory, regularizing the bias will cause underfitting

Example

\[ \begin{align*} J(w, b) &= \frac{1}{N} \sum_{i=1}^N \| y_i - b - w^T x_i\|_2^2\\ \nabla_b J(w,b) &\implies b = (\frac{1}{N} \sum_i y_i) - w^T (\frac{1}{N} \sum_i x_i) \end{align*} \]

If your data are centered (as they should), the optimal bias is the mean of the targets.

L1 penalty

Add a L1 penalty to the weights : \[ \begin{align*} J(\theta) &= L(\theta) + \alpha \|\theta\|_1 = L(\theta) + \alpha \sum_i |\theta_i|\\ \nabla_\theta J &= \nabla_\theta L + \alpha \mbox{sign}(\theta) \end{align*} \]

Example RBF, 1 kernel per sample, \(N=30\), noisy inputs,

\alpha=0
\(\alpha=0\)
\alpha=0.003
\(\alpha=0.003\)
\theta^\star
\(\theta^\star\)

See chap 7 of (Goodfellow et al., 2016) for a mathematical explanation in a specific case. Sparsity used for feature selection with LASSO (filter/wrapper/embedded).

Dropout

Introduced in (Srivastava, Hinton, Krizhevsky, Sutskever, & Salakhutdinov, 2014):

Idea 1 : preventing co-adaptation. A pattern is robust by itself not because of others doing part of the job.
Idea 2 : average of all the sub-networks (ensemble learning)

How :

  • for every minibatch, zeroes hidden and input activations with probability \(p\) (\(p=0.5\) for hidden, \(p=0.2\) for input). At test time, multiply every activations by \(p\)

  • “Inverted” dropout : multiply the kept activations by \(p\) at train time. At test time, just do a normal forward pass.

Dropout

  • Usually, after all fully connected layers (p=0.5) and input layer
  • less usual on convolutional layers (because these are already regularized)

Can be interpreted as if training/averaging all the possible subnetworks.

L1/L2/Dropout in pytorch

L1/L2

Dropout

Early stopping

Split your data in three sets :

  • training set : for training ..
  • validation set: for choosing the hyperparameters (learning rates, number of layers, layer size, momentum, …)
  • test set : for estimation the generalization error

Everything can be placed in a cross validation loop.

Early stopping is about keeping the model with the lowest validation loss.

Data, data, we need data !

The best regularizer you may find is data. The more you have, the better you learn.

  • you can use pretrained models on some tasks as an initialization for learning your task (but may fail due to domain shift)

  • you can use unlabeled data for pretraining your networks (as done in 2006s) with auto-encoders / RBM : unsupervised/semi-supervised learning

  • you can apply random transformations to your data : dataset augmentation

Label smoothing

Introduced in (Szegedy, Vanhoucke, Ioffe, Shlens, & Wojna, 2015) in the context of Convolutional Neural Networks.

Idea : Preventing the network to be over confident on its predictions on the training set.

Recipe : in a \(k\)-class problem, instead of using hard targets \(\in \{0, 1\}\), use soft targets \(\in \{\frac{\alpha}{k}, 1-\alpha\frac{k-1}{k}\}\) (weighted average between the hard targets and uniform target). \(\alpha \approx 0.1\).

See also (Müller, Kornblith, & Hinton, 2020) for several experiments.

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