The recent Transformer architecture from “Attention is All You
Need” @ NIPS 2017 has been instantly
impactful as a new method for machine translation. It also offers
a new general architecture for many NLP tasks. The paper itself is
very clearly written, but the conventional wisdom has been that it is quite
difficult to implement correctly.
In this post I present an “annotated” version of the paper in the form of a
line-by-line implementation.
(I have done some minor reordering and skipping from the original paper). This
document itself is a working notebook, and should be a completely usable and
efficient implementation in about 400 LoC. To follow along you will first need
to install PyTorch and
torchtext. The complete notebook is available
on github or on Google Colab.
The following text is verbatim from the paper itself. My comments are in the
code itself. - AR
Background
The goal of reducing sequential computation also forms the foundation of the
Extended Neural GPU, ByteNet and ConvS2S, all of which use convolutional neural
networks as basic building block, computing hidden representations in parallel
for all input and output positions. In these models, the number of operations
required to relate signals from two arbitrary input or output positions grows in
the distance between positions, linearly for ConvS2S and logarithmically for
ByteNet. This makes it more difficult to learn dependencies between distant
positions. In the Transformer this is reduced to a constant number of
operations, albeit at the cost of reduced effective resolution due to averaging
attention-weighted positions, an effect we counteract with Multi-Head Attention.
Self-attention, sometimes called intra-attention is an attention mechanism
relating different positions of a single sequence in order to compute a
representation of the sequence. Self-attention has been used successfully in a
variety of tasks including reading comprehension, abstractive summarization,
textual entailment and learning task-independent sentence representations. End-
to-end memory networks are based on a recurrent attention mechanism instead of
sequencealigned recurrence and have been shown to perform well on simple-
language question answering and
language modeling tasks.
To the best of our knowledge, however, the Transformer is the first transduction
model relying entirely on self-attention to compute representations of its input
and output without using sequence aligned RNNs or convolution.
Model Architecture
Most competitive neural sequence transduction models have an encoder-decoder
structure (cite). Here, the encoder maps an
input sequence of symbol representations $(x_1, …, x_n)$ to a sequence of
continuous representations $\mathbf{z} = (z_1, …, z_n)$. Given $\mathbf{z}$,
the decoder then generates an output sequence $(y_1,…,y_m)$ of symbols one
element at a time. At each step the model is auto-regressive
(cite), consuming the previously generated
symbols as additional input when generating the next.
The Transformer follows this overall architecture using stacked self-attention
and point-wise, fully connected layers for both the encoder and decoder, shown
in the left and right halves of Figure 1, respectively.
Encoder and Decoder Stacks
Encoder:
The encoder is composed of a stack of $N=6$ identical layers.
We employ a residual connection (cite)
around each of the two sub-layers, followed by layer normalization
(cite).
That is, the output of each sub-layer is $\mathrm{LayerNorm}(x +
\mathrm{Sublayer}(x))$, where $\mathrm{Sublayer}(x)$ is the function implemented
by the sub-layer itself. We apply dropout
(cite) to the output of each
sub-layer, before it is added to the sub-layer input and normalized.
To facilitate these residual connections, all sub-layers in the model, as well
as the embedding layers, produce outputs of dimension $d_{\text{model}}=512$.
Each layer has two sub-layers. The first is a multi-head self-attention
mechanism, and the second is a simple, position-wise fully connected feed-
forward network.
Decoder:
The decoder is also composed of a stack of $N=6$ identical layers.
In addition to the two sub-layers in each encoder layer, the decoder inserts a
third sub-layer, which performs multi-head attention over the output of the
encoder stack. Similar to the encoder, we employ residual connections around
each of the sub-layers, followed by layer normalization.
We also modify the self-attention sub-layer in the decoder stack to prevent
positions from attending to subsequent positions. This masking, combined with
fact that the output embeddings are offset by one position, ensures that the
predictions for position $i$ can depend only on the known outputs at positions
less than $i$.
Attention:
An attention function can be described as mapping a query and a set of key-value
pairs to an output, where the query, keys, values, and output are all vectors.
The output is computed as a weighted sum of the values, where the weight
assigned to each value is computed by a compatibility function of the query with
the corresponding key.
We call our particular attention “Scaled Dot-Product Attention”. The input
consists of queries and keys of dimension $d_k$, and values of dimension $d_v$.
We compute the dot products of the query with all keys, divide each by
$\sqrt{d_k}$, and apply a softmax function to obtain the weights on the values.
In practice, we compute the attention function on a set of queries
simultaneously, packed together into a matrix $Q$. The keys and values are
also packed together into matrices $K$ and $V$. We compute the matrix of
outputs as:
The two most commonly used attention functions are additive attention
(cite), and dot-product (multiplicative)
attention. Dot-product attention is identical to our algorithm, except for the
scaling factor of $\frac{1}{\sqrt{d_k}}$. Additive attention computes the
compatibility function using a feed-forward network with a single hidden layer.
While the two are similar in theoretical complexity, dot-product attention is
much faster and more space-efficient in practice, since it can be implemented
using highly optimized matrix multiplication code.
While for small values of $d_k$ the two mechanisms perform similarly, additive
attention outperforms dot product attention without scaling for larger values of
$d_k$ (cite). We suspect that for large
values of $d_k$, the dot products grow large in magnitude, pushing the softmax
function into regions where it has extremely small gradients (To illustrate why
the dot products get large, assume that the components of $q$ and $k$ are
independent random variables with mean $0$ and variance $1$. Then their dot
product, $q \cdot k = \sum_{i=1}^{d_k} q_ik_i$, has mean $0$ and variance
$d_k$.). To counteract this effect, we scale the dot products by
$\frac{1}{\sqrt{d_k}}$.
Multi-Head Attention
Instead of performing a single attention function with
$d_{\text{model}}$-dimensional keys, values and queries, we found it beneficial
to linearly project the queries, keys and values $h$ times with different,
learned linear projections to $d_k$, $d_k$ and $d_v$ dimensions, respectively.
On each of these projected versions of queries, keys and values we then perform
the attention function in parallel, yielding $d_v$-dimensional output values.
These are concatenated and once again projected, resulting in the final values:
Multi-head attention allows the model to jointly attend to information from
different representation subspaces at different positions. With a single
attention head, averaging inhibits this.
\(\mathrm{MultiHead}(Q, K, V) = \mathrm{Concat}(\mathrm{head_1}, ...,
\mathrm{head_h})W^O \\
\text{where}~\mathrm{head_i} = \mathrm{Attention}(QW^Q_i, KW^K_i, VW^V_i)\)
Where the projections are parameter matrices $W^Q_i \in
\mathbb{R}^{d_{\text{model}} \times d_k}$, $W^K_i \in
\mathbb{R}^{d_{\text{model}} \times d_k}$, $W^V_i \in
\mathbb{R}^{d_{\text{model}} \times d_v}$ and $W^O \in \mathbb{R}^{hd_v \times
d_{\text{model}}}$.
In this work we employ $h=8$ parallel attention layers, or heads. For each of
these we use $d_k=d_v=d_{\text{model}}/h=64$. Due to the reduced dimension of
each head, the total computational cost is similar to that of single-head
attention with full dimensionality.
Applications of Attention in our Model
The Transformer uses multi-head attention in three different ways:
1) In “encoder-decoder attention” layers, the queries come from the previous
decoder layer, and the memory keys and values come from the output of the
encoder. This allows every position in the decoder to attend over all
positions in the input sequence. This mimics the typical encoder-decoder
attention mechanisms in sequence-to-sequence models such as
(cite).
2) The encoder contains self-attention layers. In a self-attention layer all of
the keys, values and queries come from the same place, in this case, the output
of the previous layer in the encoder. Each position in the encoder can attend
to all positions in the previous layer of the encoder.
3) Similarly, self-attention layers in the decoder allow each position in the
decoder to attend to all positions in the decoder up to and including that
position. We need to prevent leftward information flow in the decoder to
preserve the auto-regressive property. We implement this inside of scaled dot-
product attention by masking out (setting to $-\infty$) all values in the input
of the softmax which correspond to illegal connections.
Position-wise Feed-Forward Networks
In addition to attention sub-layers, each of the layers in our encoder and
decoder contains a fully connected feed-forward network, which is applied to
each position separately and identically. This consists of two linear
transformations with a ReLU activation in between.
\[\mathrm{FFN}(x)=\max(0, xW_1 + b_1) W_2 + b_2\]
While the linear transformations are the same across different positions, they
use different parameters from layer to layer. Another way of describing this is
as two convolutions with kernel size 1. The dimensionality of input and output
is $d_{\text{model}}=512$, and the inner-layer has dimensionality $d_{ff}=2048$.
Embeddings and Softmax
Similarly to other sequence transduction models, we use learned embeddings to
convert the input tokens and output tokens to vectors of dimension
$d_{\text{model}}$. We also use the usual learned linear transformation and
softmax function to convert the decoder output to predicted next-token
probabilities. In our model, we share the same weight matrix between the two
embedding layers and the pre-softmax linear transformation, similar to
(cite). In the embedding layers, we multiply
those weights by $\sqrt{d_{\text{model}}}$.
Positional Encoding
Since our model contains no recurrence and no convolution, in order for the
model to make use of the order of the sequence, we must inject some information
about the relative or absolute position of the tokens in the sequence. To this
end, we add “positional encodings” to the input embeddings at the bottoms of the
encoder and decoder stacks. The positional encodings have the same dimension
$d_{\text{model}}$ as the embeddings, so that the two can be summed. There are
many choices of positional encodings, learned and fixed
(cite).
In this work, we use sine and cosine functions of different frequencies:
\(PE_{(pos,2i)} = sin(pos / 10000^{2i/d_{\text{model}}})\)
\(PE_{(pos,2i+1)} = cos(pos / 10000^{2i/d_{\text{model}}})\)
where $pos$ is the position and $i$ is the dimension. That is, each dimension
of the positional encoding corresponds to a sinusoid. The wavelengths form a
geometric progression from $2\pi$ to $10000 \cdot 2\pi$. We chose this function
because we hypothesized it would allow the model to easily learn to attend by
relative positions, since for any fixed offset $k$, $PE_{pos+k}$ can be
represented as a linear function of $PE_{pos}$.
In addition, we apply dropout to the sums of the embeddings and the positional
encodings in both the encoder and decoder stacks. For the base model, we use a
rate of $P_{drop}=0.1$.
We also experimented with using learned positional embeddings
(cite) instead, and found that the two
versions produced nearly identical results. We chose the sinusoidal version
because it may allow the model to extrapolate to sequence lengths longer than
the ones encountered during training.
Generation
Full Model
Training
This section describes the training regime for our models.
Training Data and Batching
We trained on the standard WMT 2014 English-German dataset consisting of about
4.5 million sentence pairs. Sentences were encoded using byte-pair encoding
\citep{DBLP:journals/corr/BritzGLL17}, which has a shared source-target
vocabulary of about 37000 tokens. For English-French, we used the significantly
larger WMT 2014 English-French dataset consisting of 36M sentences and split
tokens into a 32000 word-piece vocabulary.
Sentence pairs were batched together by approximate sequence length. Each
training batch contained a set of sentence pairs containing approximately 25000
source tokens and 25000 target tokens.
Hardware and Schedule
We trained our models on one machine with 8 NVIDIA P100 GPUs. For our base
models using the hyperparameters described throughout the paper, each training
step took about 0.4 seconds. We trained the base models for a total of 100,000
steps or 12 hours. For our big models, step time was 1.0 seconds. The big
models were trained for 300,000 steps (3.5 days).
Optimizer
We used the Adam optimizer (cite) with
$\beta_1=0.9$, $\beta_2=0.98$ and $\epsilon=10^{-9}$. We varied the learning
rate over the course of training, according to the formula:
\(lrate = d_{\text{model}}^{-0.5} \cdot
\min({step\_num}^{-0.5},
{step\_num} \cdot {warmup\_steps}^{-1.5})\)
This corresponds to increasing the learning rate linearly for the first
$warmup_steps$ training steps, and decreasing it thereafter proportionally to
the inverse square root of the step number. We used $warmup_steps=4000$.
Regularization
Label Smoothing
During training, we employed label smoothing of value $\epsilon_{ls}=0.1$
(cite). This hurts perplexity, as the model
learns to be more unsure, but improves accuracy and BLEU score.
Finally we consider a real-world example using the IWSLT German-English
Translation task. This task is much smaller than the WMT task considered in the
paper, but it illustrates the whole system
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