Tag Archive for: Deep Learning

How to ensure occupational safety using Deep Learning – Infographic

In cooperation between DATANOMIQ, my consulting company for data science, business intelligence and process mining, and Pixolution, a specialist for computer vision with deep learning, we have created an infographic (PDF) about a very special use case for companies with deep learning: How to ensure occupational safety through automatic risk detection using using Deep Learning AI.

How to ensure occupational safety through automatic risk detection using Deep Learning - Infographic

How to ensure occupational safety through automatic risk detection using Deep Learning – Infographic

Four essential ideas for making reinforcement learning and dynamic programming more effective

This is the third article of the series My elaborate study notes on reinforcement learning.

1, Some excuses for writing another article on the same topic

In the last article I explained policy iteration and value iteration of dynamic programming (DP) because DP is the foundation of reinforcement learning (RL). And in fact this article is a kind of a duplicate of the last one. Even though I also tried my best on the last article, I would say it was for superficial understanding of how those algorithms are implemented. I think that was not enough for the following two reasons. The first reason is that what I explained in the last article was virtually just about how to follow pseudocode of those algorithms like other study materials. I tried to explain them with a simple example and some diagrams. But in practice it is not realistic to think about such diagrams all the time. Also writing down Bellman equations every time is exhausting. Thus I would like to introduce Bellman operators, powerful tools for denoting Bellman equations briefly. Bellman operators would help you learn RL at an easier and more abstract level.

The second reason is that relations of values and policies are important points in many of RL algorithms. And simply, one article is not enough to realize this fact. In the last article I explained that policy iteration of DP separately and interactively updates a value and a policy. These procedures can be seen in many RL algorithms. Especially a family of algorithms named actor critic methods use this structure more explicitly. In the algorithms “actor” is in charge of a policy and a “critic” is in charge of a value. Just as the “critic” gives some feedback to the “actor” and the “actor” update his acting style, the value gives some signals to the policy for updating itself. Some people say RL algorithms are generally about how to design those “actors” and “critics.” In some cases actors can be very influential, but in other cases the other side is more powerful. In order to be more conscious about these interactive relations of policies and values, I have to dig the ideas behind policy iteration and value iteration, but with simpler notations.

Even though this article shares a lot with the last one, without pinning down the points I am going to explain, your study of RL could be just a repetition of following pseudocode of each algorithm. But instead I would rather prefer to make more organic links between the algorithms while studying RL. This article might be tiresome to read since it is mainly theoretical sides of DP or RL. But I would like you to patiently read through this to more effectively learn upcoming RL algorithms, and I did my best to explain them again in graphical ways.

2, RL and plannings as tree structures

Some tree structures have appeared so far in my article, but some readers might be still confused how to look at this. I must admit I lacked enough explanations on them. Thus I am going to review Bellman equation and give overall instructions on how to see my graphs. I am trying to discover effective and intuitive ways of showing DP or RL ideas. If there is something unclear of if you have any suggestions, please feel free to leave a comment or send me an email.

I got inspiration from Backup diagrams of Bellman equations introduced in the book by Barto and Sutton when I started making the graphs in this article series. The back up diagrams are basic units of tree structures in RL, and they are composed of white nodes showing states s and black nodes showing actions a. And when an agent goes from a node a to the next state s', it gets a corresponding reward r. As I explained in the second article, a value of a state s is calculated by considering all possible actions and corresponding next states s', and resulting rewards r, starting from s. And the backup diagram shows the essence of how a value of s is calculated.

*Please let me call this figure a backup diagram of “Bellman-equation-like recurrence relation,” instead of Bellman equation. Bellman equation holds only when v_{\pi}(s) is known, and v_{\pi}(s) is usually calculated from the recurrence relation. We are going to see this fact in the rest part of this article, making uses of Bellman operators.

Let’s again take a look at the definition of v_{\pi}(s), a value of a state s for a policy \pi. v_{\pi}(s) is defined as an expectation of a sum of upcoming rewards R_t, given that the state at the time step t is s. (Capital letters are random variables and small letters are their realized values.)

v_{\pi} (s)\doteq \mathbb{E}_{\pi} [ G_t | S_t =s ] =\mathbb{E}_{\pi} [ R_{t+1} + \gamma R_{t+2} + \gamma ^2 R_{t+3} + \cdots + \gamma ^{T-t -1} R_{T} |S_t =s]

*To be exact, we need to take the limit of T like T \to \infty. But the number T is limited in practical discussions, so please don’t care so much about very exact definitions of value functions in my article series.

But considering all the combinations of actions and corresponding rewards are not realistic, thus Bellman equation is defined recursively as follows.

v_{\pi} (s)= \mathbb{E}_{\pi} [ R_{t+1} + \gamma v_{\pi}(S_{t+1}) | S_t =s ]

But when you want to calculate v_{\pi} (s) at the left side, v_{\pi} (s) at the right side is supposed to be unknown, so we use the following recurrence relation.

v_{k+1} (s)\doteq \mathbb{E}_{\pi} [ R_{t+1} + \gamma v_{k}(S_{t+1}) | S_t =s ]

And the operation of calculating an expectation with \mathbb{E}_{\pi}, namely a probabilistic sum of future rewards is defined as follows.

v_{k+1} (s) = \mathbb{E}_{\pi} [R_{t+1} + \gamma v_k (S_{t+1}) | S_t = s] \doteq \sum_a {\pi(a|s)} \sum_{s', r} {p(s', r|s, a)[r + \gamma v_k(s')]}

\pi(a|s) are policies, and p(s', r|s, a) are probabilities of transitions. Policies are probabilities of taking an action a given an agent being in a state s. But agents cannot necessarily move do that based on their policies. Some randomness or uncertainty of movements are taken into consideration, and they are modeled as probabilities of transitions. In my article, I would like you to see the equation above as a sum of branch(s, a) weighted by \pi(a|s) or a sum of twig(r, s') weighted by \pi(a|s), p(s' | s, a). “Branches” and “twigs” are terms which I coined.

*Even though especially values of branch(s, a) are important when you actually implement DP, they are not explicitly defined with certain functions in most study materials on DP.

I think what makes the backup diagram confusing at the first glance is that nodes of states in white have two layers, a layer s and the one of s'. But the node s is included in the nodes of s'. Let’s take an example of calculating the Bellman-equation-like recurrence relations with a grid map environment. The transitions on the backup diagram should be first seen as below to avoid confusion. Even though the original backup diagrams have only one root node and have three layers, in actual models of environments transitions of agents are modeled as arows going back and forth between white and black nodes.

But in DP values of states, namely white nodes have to be updated with older values. That is why the original backup diagrams have three layers. For exmple, the value of a value v_{k+1}(9) is calculated like in the figure below, using values of v_{k}(s'). As I explained earlier, the value of the state 9 is a sum of branch(s, a), weighted by \pi(\rightarrow | 9), \pi(\downarrow | 9), \pi(\leftarrow | 9), \pi(\uparrow | 9). And I showed the weight as strength of purple color of the arrows. r_a, r_b, r_c, r_d are corresponding rewards of each transition. And importantly, the Bellman-equation-like operation, whish is a part of DP, is conducted inside the agent. The agent does not have to actually move, and that is what planning is all about.

And DP, or more exactly policy evaluation, calculating the expectation over all the states, repeatedly. An important fact is, arrows in the backup diagram are pointing backward compared to the direction of value functions being updated, from v_{k}(s) to v_{k+1}(s). I tried to show the idea that values v_{k}(s) are backed up to calculate v_{k+1}(s). In my article series, with the right side of the figure below, I make it a rule to show the ideas that a model of an environment is known and it is updated recursively.

3, Types of policies

As I said in the first article, the ultimate purpose of DP or RL is finding the optimal policies. With optimal policies agents are the most likely to maximize rewards they get in environments. And policies \pi determine the values of states as value functions v_{\pi}(s). Or policies can be obtained from value functions. This structure of interactively updating values and policies is called general policy iteration (GPI) in the book by Barto and Sutton.

Source: Richard S. Sutton, Andrew G. Barto, “Reinforcement Learning: An Introduction,” MIT Press, (2018)

However I have been using the term “a policy” without exactly defining it. There are several types of policies, and distinguishing them is more or less important in the next sections. But I would not like you to think too much about that. In conclusion, only very limited types of policies are mainly discussed in RL. Only \Pi ^{\text{S}}, \Pi ^{\text{SD}} in the figure below are of interest when you learn RL as a beginner. I am going to explain what each set of policies means one by one.

In fact we have been discussing a set of policies \Pi ^{\text{S}}, which mean probabilistic Markov policies. Remember that in the first article I explained Markov decision processes can be described like diagrams of daily routines. For example, the diagrams below are my daily routines. The indexes t denote days. In either of states “Home,” “Lab,” and “Starbucks,” I take an action to another state. The numbers in black are probabilities of taking the actions, and those in orange are rewards of taking the actions. I also explained that the ultimate purpose of planning with DP is to find the optimal policy in this state transition diagram.

Before explaining each type of sequences of policies, let me formulate probabilistic Markov policies at first. A set of probabilistic Markov policies is defined as follows.
\Pi \doteq \biggl\{ \pi : \mathcal{A}\times\mathcal{S} \rightarrow [0, 1]: \sum_{a \in \mathcal{A}}{\pi (a|s) =1, \forall s \in \mathcal{S} } \biggr\}
This means \pi (a|s) maps any combinations of an action a\in\mathcal{A} and a state s \in\mathcal{S} to a probability. The diagram above means you choose a policy \pi from the set \Pi, and you use the policy every time step t, I mean every day. A repetitive sequence of the same probabilistic Markov policy \pi is defined as \boldsymbol{\pi}^{\text{s}} \doteq \{\pi, \pi, \dots \} \in \boldsymbol{\Pi} ^{\text{S}}. And a set of such stationary Markov policy sequences is denoted as \boldsymbol{\Pi} ^{\text{S}}.

*As I formulated in the last articles, policies are different from probabilities of transitions. Even if you take take an action probabilistically, the action cannot necessarily be finished. Thus probabilities of transitions depend on combinations of policies and the agents or the environments.

But when I just want to focus on works like a robot, I give up living my life. I abandon efforts of giving even the slightest variations to my life, and I just deterministically take next actions every day. In this case, we can say the policies are stationary and deterministic. The set of such policies is defined as below. \pi ^{\text{d}} are called deterministic policies.\Pi ^\text{d} \doteq \bigl\{ \pi ^\text{d} : \mathcal{A}\rightarrow \mathcal{S} \bigr\}

I think it is normal policies change from day to day, even if people also have only options of “Home,” “Lab,” or “Starbucks.” These cases are normal Markov policies, and you choose a policy \pi from \Pi every time step.

And the resulting sequences of policies and the set of the sequences are defined as \boldsymbol{\pi}^{\text{m}} \doteq \{\pi_0, \pi_1, \dots \} \in \boldsymbol{\Pi} ^{\text{M}}, \quad \pi_t \in \Pi.

In real world, an assumption of Markov decision process is quite unrealistic because your strategies constantly change depending on what you have done or gained so far. Possibilities of going to a Starbucks depend on what you have done in the week so far. You might order a cup of frappucino as a little something for your exhausting working days. There might be some communications on what you order then with clerks. And such experiences would affect your behaviors of going to Starbucks again. Such general and realistic policies are called history-dependent policies.

*Going to Starbucks everyday like a Markov decision process and deterministically ordering a cupt of hot black coffee is supposed to be unrealistic. Even if clerks start heating a mug as soon as I enter the shop.

In history-dependent cases, your policies depend on your states, actions, and rewards so far. In this case you take actions based on history-dependent policies \pi _{t}^{\text{h}}. However as I said, only \Pi ^{\text{S}}, \Pi ^{\text{SD}} are important in my articles. And history-dependent policies are discussed only in partially observable Markov decision process (POMDP), which this article series is not going to cover. Thus you have only to take a brief look at how history-dependent ones are defined.

History-dependent policies are the types of the most general policies. In order to formulate history-dependent policies, we first have to formulate histories. Histories h_t \in \mathcal{H}_t in the context of DP or RL are defined as follows.

h_t \doteq \{s_0, a_0, r_0, \dots , s_{t-1}, a_{t-1}, r_{t}, s_t\}

Given the histories which I have defined, a history dependent policy is defined as follows.

\pi_{t}^{\text{h}}(a|h_t) \doteq \text{Pr}(A=a | H_t = h_t)

This means a probability of taking an action a given a history h_t. It might be more understandable with the graphical model below, which I showed also in the first article. In the graphical model, H_t is a random variable, and h_t is its realized value.


A set of history-dependent policies is defined as follows.

\Pi _{t}^{\text{h}} \doteq \biggl\{ \pi _{t}^{h} : \mathcal{A}\times\mathcal{H}_t \rightarrow [0, 1]: \sum_{a \in \mathcal{A}}{\pi_{t}^{\text{h}} (a|h_{t}) =1 } \biggr\}

And a set of sequences of history-dependent policies is \boldsymbol{\pi}^{\text{h}} \doteq \{\pi^{\text{h}}_0, \pi^{\text{h}}_1, \dots \} \in \boldsymbol{\Pi} ^{\text{H}}, \quad \pi_{t}^{\text{h}} \in \Pi_{t}^{\text{h}}.

In fact I have not defined the optimal value function v_{\ast}(s) or \pi_{\ast} in my article series yet. I must admit it was not good to discuss DP without even defining the important ideas. But now that we have learnt types of policies, it should be less confusing to introduce their more precise definitions now. The optimal value function v_{\ast}: \mathcal{S} \mapsto \mathbb{R} is defined as the maximum value functions for all states s, with respect to any types of sequences of policies \boldsymbol{\pi}.

v_{\ast} \doteq \max_{\boldsymbol{\pi}\in \boldsymbol{\Pi}^{\text{H}}}{v_{\boldsymbol{\pi}(s)}}, \quad \forall s \mathbb{R}

And the optimal policy is defined as the policy which satisfies the equation below.

v_{\ast}(s) = v_{\pi ^{\ast}}(s), \quad \forall s \in \mathcal{S}

The optimal value function is optimal with respect to all the types of sequences of policies, as you can see from the definition. However in fact, it is known that the optimal policy is a deterministic Markov policy \pi ^\text{d} \in \Pi ^\text{d}. That means, in the example graphical models I displayed, you just have to deterministically go back and forth between the lab and the home in order to maximize value function, never stopping by at a Starbucks. Also you do not have to change your plans depending on days.

And when all the values of the states are maximized, you can easily calculate the optimal deterministic policy of your everyday routine. Thus in DP, you first need to maximize the values of the states. I am going to explain this fact of DP more precisely in the next section. Combined with some other important mathematical features of DP, you will have clearer vision on what DP is doing.

*I might have to precisely explain how v_{\boldsymbol{\pi}}(s) is defined. But to make things easier for now, let me skip ore precise formulations. Value functions are defined as expectations of rewards with respect to a single policy or a sequence of policies. You have only to keep it in mind that v_{\boldsymbol{\pi}}(s) is a value function resulting from taking actions based on \boldsymbol{\pi}. And v_{\pi}(s), which we have been mainly discussing, is a value function based on only a single policy \pi.

*Please keep it in mind that these diagrams are not anything like exaggeratedly simplified models for explaining RL. That is my life.

3, Key components of DP

*Even though notations on this article series are based on the book by Barto and Sutton, the discussions in this section are, based on a Japanese book named “Machine Learning Professional Series: Reinforcement Learning” by Tetsurou Morimura, which I call “the whale book.” There is a slight difference in how they calculate Bellman equations. In the book by Barto and Sutton, expectations are calculated also with respect to rewards r, but not in the whale book. I think discussions in the whale book can be extended to the cases in the book by Barto and Sutton, but just in case please bear that in mind.

In order to make organic links between the RL algorithms you are going to encounter, I think you should realize DP algorithms you have learned in the last article are composed of some essential ideas about DP. As I stressed in the first article, RL is equal to solving planning problems, including DP, by sampling data through trial-and-error-like behaviors of agents. Thus in other words, you approximate DP-like calculations with batch data or online data. In order to see how to approximate such DP-like calculations, you have to know more about features of those calculations. Those features are derived from some mathematical propositions about DP. But effortlessly introducing them one by one would be just confusing, so I tired extracting some essences. And the figures below demonstrate the ideas.

The figures above express the following facts about DP:

  1. DP is a repetition of Bellman-equation-like operations, and they can be simply denoted with Bellman operators \mathsf{B}_{\pi} or \mathsf{B}_{\ast}.
  2. The value function for a policy \pi is calculated by solving a Bellman equation, but in practice you approximately solve it by repeatedly using Bellman operators.
  3. There exists an optimal policy \pi ^{\ast} \in \Pi ^{\text{d}}, which is deterministic. And it is an optimal policy if and only if it satisfies the Bellman expectation equation v^{\ast}(s) = (\mathsf{B}_{\pi ^{\ast}} v^{\ast})(s), \quad \forall s \in \mathcal{S}, with the optimal value function v^{\ast}(s).
  4. With a better deterministic policy, you get a better value function. And eventually both the value function and the policy become optimal.

Let’s take a close look at what each of them means.

(1) Bellman operator

In the last article, I explained the Bellman equation and recurrence relations derived from it. And they are the basic ideas leading to various RL algorithms. The Bellman equation itself is not so complicated, and I showed its derivation in the last article. You just have to be careful about variables in calculation of expectations. However writing the equations or recurrence relations every time would be tiresome and confusing. And in practice we need to apply the recurrence relation many times. In order to avoid writing down the Bellman equation every time, let me introduce a powerful notation for simplifying the calculations: I am going to discuss RL making uses of Bellman operators from now on.

First of all, a Bellman expectation operator \mathsf{B}_{\pi}: \mathbb{R}^{\mathcal{S}} \rightarrow \mathbb{R}^{\mathcal{S}}, or rather an application of a Bellman expectation operator on any state functions v: \mathcal{S}\rightarrow \mathbb{R} is defined as below.

(\mathsf{B}_{\pi} (v))(s) \doteq \sum_{a}{\pi (a|s)} \sum_{s'}{p(s'| s, a) \biggl[r + \gamma v (s') \biggr]}, \quad \forall s \in \mathcal{S}

For simplicity, I am going to denote the left side of the equation as (\mathsf{B}_{\pi} (v)) (s)=\mathsf{B}_{\pi} (v) \doteq \mathsf{B}_{\pi} v. In the last article I explained that when v_{0}(s) is an arbitrarily initialized value function, a sequence of value functions (v_{0}(s), v_{1}(s), \dots, v_{k}(s), \dots) converge to v_{\pi}(s) for a fixed probabilistic policy \pi, by repeatedly applying the recurrence relation below.

v_{k+1} = \sum_{a}{\pi (a|s)} \sum_{s'}{p(s'| s, a) \biggl[r + \gamma v_{k} (s') \biggr]}

With the Bellman expectation operator, the recurrence relation above is written as follows.

v_{k+1} = \mathsf{B}_{\pi} v_{k}

Thus v_{k} is obtained by applying \mathsf{B}_{\pi} to v_{0} k times in total. Such operation is denoted as follows.

v_{k} = (\mathsf{B}_{\pi}\dots (\mathsf{B}_{\pi} v_{0})\dots) \doteq \mathsf{B}_{\pi} \dots \mathsf{B}_{\pi} v_{0} \doteq \mathsf{B}^k_{\pi} v_{0}

As I have just mentioned, \mathsf{B}^k_{\pi} v_{0} converges to v_{\pi}(s), thus the following equation holds.

\lim_{k \rightarrow \infty} \mathsf{B}^k_{\pi} v_{0} = v_{\pi}(s)

I have to admit I am merely talking about how to change notations of the discussions in the last article, but introducing Bellman operators makes it much easier to learn or explain DP or RL as the figure below shows.

Just as well, a Bellman optimality operator \mathsf{B}_{\ast}: \mathbb{R}^{\mathcal{S}} \rightarrow \mathbb{R}^{\mathcal{S}} is defined as follows.

(\mathsf{B}_{\ast} v)(s) \doteq \max_{a} \sum_{s'}{p(s' | s, a) \biggl[r + \gamma v(s') \biggr]}, \quad \forall s \in \mathcal{S}

Also the notation with a Bellman optimality operators can be simplified as (\mathsf{B}_{\ast} v)(s) \doteq \mathsf{B}_{\ast} v. With a Bellman optimality operator, you can get a recurrence relation v_{k+1} = \mathsf{B}_{\ast} v_{k}. Multiple applications of Bellman optimality operators can be written down as below.

v_{k} = (\mathsf{B}_{\ast}\dots (\mathsf{B}_{\ast} v_{0})\dots) \doteq \mathsf{B}_{\ast} \dots \mathsf{B}_{\ast} v_{0} \doteq \mathsf{B}^k_{\ast} v_{0}

Please keep it in mind that this operator does not depend on policies \pi. And an important fact is that any initial value function v_0 converges to the optimal value function v_{\ast}.

\lim_{k \rightarrow \infty} \mathsf{B}^k_{\ast} v_{0} = v_{\ast}(s)

Thus any initial value functions converge to the the optimal value function by repeatedly applying Bellman optimality operators. This is almost equal to value iteration algorithm, which I explained in the last article. And notations of value iteration can be also simplified by introducing the Bellman optimality operator like in the figure below.

Again, I would like you to pay attention to how value iteration works. The optimal value function v_{\ast}(s) is supposed to be maximum with respect to any sequences of policies \boldsymbol{\pi}, from its definition. However the optimal value function v_{\ast}(s) can be obtained with a single bellman optimality operator \mathsf{B}_{\ast} , never caring about policies. Obtaining the optimal value function is crucial in DP problems as I explain in the next topic. And at least one way to do that is guaranteed with uses of a \mathsf{B}_{\ast}.

*We have seen a case of applying the same Bellman expectation operator on a fixed policy \pi, but you can use different Bellman operators on different policies varying from time steps to time steps. To be more concrete, assume that you have a sequence of Markov policies \boldsymbol{\pi} = \{ \pi_{0},\pi_{1}, \dots, \pi_{k-1} \}\in \boldsymbol{\Pi} ^{\text{M}}. If you apply Bellman operators of the policies one by one in an order of \pi_{k-1}, \pi_{k-2}, \dots, \pi_{k-1} on a state function v, the resulting state function is calculated as below.

\mathsf{B}_{\pi_0}(\mathsf{B}_{\pi_1}\dots (\mathsf{B}_{\pi_{k-1}} v)\dots) \doteq \mathsf{B}_{\pi_0}\mathsf{B}_{\pi_1} \dots \mathsf{B}_{\pi_{k-1}} v \doteq \mathsf{B}^k_{\boldsymbol{\pi}}

When \boldsymbol{\pi} = \{ \pi_{0},\pi_{1}, \dots, \pi_{k-1} \}, we can also discuss convergence of v_{\boldsymbol{\pi}}, but that is just confusing. Please let me know if you are interested.

(2) Policy evaluation

Policy evaluation is in short calculating v_{\pi}, the value function for a policy \pi. And in theory it can be calculated by solving a Bellman expectation equation, which I have already introduced.

v(s) = \sum_{a}{\pi (a|s)} \sum_{s'}{p(s'| s, a) \biggl[r + \gamma v (s') \biggr]}

Using a Bellman operator, which I have introduced in the last topic, the equation above can be written v(s) = \mathsf{B}_{\pi} v(s). But whichever the notation is, the equation holds when the value function v(s) is v_{\pi}(s). You have already seen the major way of how to calculate v_{\pi} in (1), or also in the last article. You have only to multiply the same Belman expectation operator \mathsf{B}_{\pi} to any initial value funtions v_{initial}(s).

This process can be seen in this way: any initial value functions v_{initial}(s) little by little converge to v_{\pi}(s) as the same Bellman expectation operator \mathsf{B}_{\pi} is applied. And when a v_{initial}(s) converges to v_{\pi}(s), the value function does not change anymore because the value function already satisfies a Bellman expectation equation v(s) = \mathsf{B}_{\pi} v(s). In other words v_{\pi}(s) = \mathsf{B}^k_{\pi} v_{\pi}(s), and the v_{\pi}(s) is called the fixed point of \mathsf{B}_{\pi}. The figure below is the image of how any initial value functions converge to the fixed point unique to a certain policy \pi. Also Bellman optimality operators \mathsf{B}_{\ast} also have their fixed points because any initial value functions converge to v_{\ast}(s) by repeatedly applying \mathsf{B}_{\ast}.

I am actually just saying the same facts as in the topic (1) in another way. But I would like you to keep it in mind that the fixed point of \mathsf{B}_{\pi} is more of a “local” fixed point. On the other hand the fixed point of \mathsf{B}_{\ast} is more like “global.” Ultimately the global one is ultimately important, and the fixed point v_{\ast} can be directly reached only with the Bellman optimality operator \mathsf{B}_{\ast}. But you can also start with finding local fixed points, and it is known that the local fixed points also converge to the global one. In fact, the former case of corresponds to policy iteration, and the latter case to value iteration. At any rate, the goal for now is to find the optimal value function v_{\ast}. Once the value function is optimal, the optimal policy can be automatically obtained, and I am going to explain why in the next two topics.

(3) Existence of the optimal policy

In the first place, does the optimal policy really exist? The answer is yes, and moreover it is a stationary and deterministic policy \pi ^{\text{d}} \in \Pi^{\text{SD}}. And also, you can judge whether a policy is optimal by a Bellman expectation equation below.

    \[v_{\ast}(s) = (\mathsf{B}_{\pi^{\ast} } v_{\ast})(s), \quad \forall s \in \mathcal{S} \]


In other words, the optimal value function v_{\ast}(s) has to be already obtained to judge if a policy is optimal. And the resulting optimal policy is calculated as follows.

    \[\pi^{\text{d}}_{\ast}(s) = \argmax_{a\in \matchal{A}} \sum_{s'}{p(s' | s, a) \biggl[r + \gamma v_{\ast}(s') \biggr]}, \quad \forall s \in \mathcal{S}\]


Let’s take an example of the state transition diagram in the last section. I added some transitions from nodes to themselves and corresponding scores. And all values of the states are initialized as v_{init.}. After some calculations, v_{init.} is optimized to v_{\ast}. And finally the optimal policy can be obtained from the equation I have just mentioned. And the conclusion is “Go to the lab wherever you are to maximize score.”
\begin{figure}[h]
\centering
\includegraphics[width=0.8\textwidth]{./fig/optimal_policy_existence.png}
\end{figure}


The calculation above is finding an action a which maximizes b(s, a)\doteq\sum_{s'}{p(s' | s, a) \biggl[r + \gamma v_{\ast}(s') \biggr]} = r + \gamma \sum_{s'}{p(s' | s, a) v_{\ast}(s') }. Let me call the part b(s, a) ” a value of a branch,” and finding the optimal deterministic policy is equal to choosing the maximum branch for all s. A branch corresponds to a pair of a state s, a and all the all the states s'.


*We can comprehend applications of Bellman expectation operators as probabilistically reweighting branches with policies \pi(a|s).

*The states s and s' are basically the same. They are just different in uses of indexes for referring them. That might be a confusing point of understanding Bellman equations.

Let’s see how values actually converge to the optimal values and how branches b(s, a). I implemented value iteration of the Starbucks-lab-home transition diagram and visuzlied them with Graphviz. I initialized all the states as 0, and after some iterations they converged to the optimal values. The numbers in each node are values of the sates. And the numbers next to each edge are corresponding values of branches b(a, b). After you get the optimal value, if you choose the direction with the maximum branch at each state, you get the optimal deterministic policy. And that means “Just go to the lab, not Starbucks.”

*Discussing and visualizing “branches” of Bellman equations are not normal in other study materials. But I just thought it would be better to see how they change.

(4) Policy improvement

Policy improvement means a very simple fact: in policy iteration algorithm, with a better policy, you get a better value function. That is all. In policy iteration, a policy is regarded as optimal as long as it does not updated anymore. But as far as I could see so far, there is one confusing fact. Even after a policy converges, value functions still can be updated. But from the definition, an optimal value function is determined with the optimal value function. Such facts can be seen in some of DP implementation, including grid map implementation I introduced in the last article.


Thus I am not sure if it is legitimate to say whether the policy is optimal even before getting the optimal value function. At any rate, this is my “elaborate study note,” so I conversely ask for some help to more professional someones if they come across with my series. Please forgive me for shifting to the next article, without making things clear.

4, Viewing DP algorithms in a more simple and abstract way

We have covered the four important topics for a better understanding of DP algorithms. Making use of these ideas, pseudocode of DP algorithms which I introduced in the last article can be rewritten in a more simple and abstract way. Rather than following pseudocode of DP algorithms, I would like you to see them this way: policy iteration is a repetation of finding the fixed point of a Bellman operator \mathsf{B}_{\pi}, which is a local fixed point, and updating the policy. Even if the policy converge, values have not necessarily converged to the optimal values.


When it comes to value iteration: value iteration is finding the fixed point of \mathsf{B}_{\ast}, which is global, and getting the deterministic and optimal policy.

I have written about DP in as many as two articles. But I would say that was inevitable for laying more or less solid foundation of learning RL. The last article was too superficial and ordinary, but on the other hand this one is too abstract to introduce at first. Now that I have explained essential theoretical parts of DP, I can finally move to topics unique to RL. We have been thinking the case of plannings where the models of the environemnt is known, but they are what agents have to estimate with “trial and errors.” The term “trial and errors” might have been too abstract to you when you read about RL so far. But after reading my articles, you can instead say that is a matter of how to approximate Bellman operators with batch or online data taken by agents, rather than ambiguously saying “trial and erros.” In the next article, I am going to talk about “temporal differences,” which makes RL different from other fields and can be used as data samples to approximate Bellman operators.

* I make study materials on machine learning, sponsored by DATANOMIQ. I do my best to make my content as straightforward but as precise as possible. I include all of my reference sources. If you notice any mistakes in my materials, including grammatical errors, please let me know (email: yasuto.tamura@datanomiq.de). And if you have any advice for making my materials more understandable to learners, I would appreciate hearing it.

How Deep Learning drives businesses forward through automation – Infographic

In cooperation between DATANOMIQ, my consulting company for data science, business intelligence and process mining, and Pixolution, a specialist for computer vision with deep learning, we have created an infographic (PDF) about a very special use case for companies with deep learning: How to protect the corporate identity of any company by ensuring consistent branding with automated font recognition.

How to ensure consistent branding with automatic font recognition - Infographic

How to ensure consistent branding with automatic font recognition – Infographic

The infographic is available as PDF download:

How to make a toy English-German translator with multi-head attention heat maps: the overall architecture of Transformer

If you have been patient enough to read the former articles of this article series Instructions on Transformer for people outside NLP field, but with examples of NLP, you should have already learned a great deal of Transformer model, and I hope you gained a solid foundation of learning theoretical sides on this algorithm.

This article is going to focus more on practical implementation of a transformer model. We use codes in the Tensorflow official tutorial. They are maintained well by Google, and I think it is the best practice to use widely known codes.

The figure below shows what I have explained in the articles so far. Depending on your level of understanding, you can go back to my former articles. If you are familiar with NLP with deep learning, you can start with the third article.

1 The datasets

I think this article series appears to be on NLP, and I do believe that learning Transformer through NLP examples is very effective. But I cannot delve into effective techniques of processing corpus in each language. Thus we are going to use a library named BPEmb. This library enables you to encode any sentences in various languages into lists of integers. And conversely you can decode lists of integers to the language. Thanks to this library, we do not have to do simplification of alphabets, such as getting rid of Umlaut.

*Actually, I am studying in computer vision field, so my codes would look elementary to those in NLP fields.

The official Tensorflow tutorial makes a Portuguese-English translator, but in article we are going to make an English-German translator. Basically, only the codes below are my original. As I said, this is not an article on NLP, so all you have to know is that at every iteration you get a batch of (64, 41) sized tensor as the source sentences, and a batch of (64, 42) tensor as corresponding target sentences. 41, 42 are respectively the maximum lengths of the input or target sentences, and when input sentences are shorter than them, the rest positions are zero padded, as you can see in the codes below.

*If you just replace datasets and modules for encoding, you can make translators of other pairs of languages.

We are going to train a seq2seq-like Transformer model of converting those list of integers, thus a mapping from a vector to another vector. But each word, or integer is encoded as an embedding vector, so virtually the Transformer model is going to learn a mapping from sequence data to another sequence data. Let’s formulate this into a bit more mathematics-like way: when we get a pair of sequence data \boldsymbol{X} = (\boldsymbol{x}^{(1)}, \dots, \boldsymbol{x}^{(\tau _x)}) and \boldsymbol{Y} = (\boldsymbol{y}^{(1)}, \dots, \boldsymbol{y}^{(\tau _y)}), where \boldsymbol{x}^{(t)} \in \mathbb{R}^{|\mathcal{V}_{\mathcal{X}}|}, \boldsymbol{x}^{(t)} \in \mathbb{R}^{|\mathcal{V}_{\mathcal{Y}}|}, respectively from English and German corpus, then we learn a mapping f: \boldsymbol{X} \to \boldsymbol{Y}.

*In this implementation the vocabulary sizes are both 10002. Thus |\mathcal{V}_{\mathcal{X}}|=|\mathcal{V}_{\mathcal{Y}}|=10002

2 The whole architecture

This article series has covered most of components of Transformer model, but you might not understand how seq2seq-like models can be constructed with them. It is very effective to understand how transformer is constructed by actually reading or writing codes, and in this article we are finally going to construct the whole architecture of a Transforme translator, following the Tensorflow official tutorial. At the end of this article, you would be able to make a toy English-German translator.

The implementation is mainly composed of 4 classes, EncoderLayer(), Encoder(), DecoderLayer(), and Decoder() class. The inclusion relations of the classes are displayed in the figure below.

To be more exact in a seq2seq-like model with Transformer, the encoder and the decoder are connected like in the figure below. The encoder part keeps converting input sentences in the original language through N layers. The decoder part also keeps converting the inputs in the target languages, also through N layers, but it receives the output of the final layer of the Encoder at every layer.

You can see how the Encoder() class and the Decoder() class are combined in Transformer in the codes below. If you have used Tensorflow or Pytorch to some extent, the codes below should not be that hard to read.

3 The encoder

*From now on “sentences” do not mean only the input tokens in natural language, but also the reweighted and concatenated “values,” which I repeatedly explained in explained in the former articles. By the end of this section, you will see that Transformer repeatedly converts sentences layer by layer, remaining the shape of the original sentence.

I have explained multi-head attention mechanism in the third article, precisely, and I explained positional encoding and masked multi-head attention in the last article. Thus if you have read them and have ever written some codes in Tensorflow or Pytorch, I think the codes of Transformer in the official Tensorflow tutorial is not so hard to read. What is more, you do not use CNNs or RNNs in this implementation. Basically all you need is linear transformations. First of all let’s see how the EncoderLayer() and the Encoder() classes are implemented in the codes below.

You might be confused what “Feed Forward” means in  this article or the original paper on Transformer. The original paper says this layer is calculated as FFN(x) = max(0, xW_1 + b_1)W_2 +b_2. In short you stack two fully connected layers and activate it with a ReLU function. Let’s see how point_wise_feed_forward_network() function works in the implementation with some simple codes. As you can see from the number of parameters in each layer of the position wise feed forward neural network, the network does not depend on the length of the sentences.

From the number of parameters of the position-wise feed forward neural networks, you can see that you share the same parameters over all the positions of the sentences. That means in the figure above, you use the same densely connected layers at all the positions, in single layer. But you also have to keep it in mind that parameters for position-wise feed-forward networks change from layer to layer. That is also true of “Layer” parts in Transformer model, including the output part of the decoder: there are no learnable parameters which cover over different positions of tokens. These facts lead to one very important feature of Transformer: the number of parameters does not depend on the length of input or target sentences. You can offset the influences of the length of sentences with multi-head attention mechanisms. Also in the decoder part, you can keep the shape of sentences, or reweighted values, layer by layer, which is expected to enhance calculation efficiency of Transformer models.

4, The decoder

The structures of DecoderLayer() and the Decoder() classes are quite similar to those of EncoderLayer() and the Encoder() classes, so if you understand the last section, you would not find it hard to understand the codes below. What you have to care additionally in this section is inter-language multi-head attention mechanism. In the third article I was repeatedly explaining multi-head self attention mechanism, taking the input sentence “Anthony Hopkins admired Michael Bay as a great director.” as an example. However, as I explained in the second article, usually in attention mechanism, you compare sentences with the same meaning in two languages. Thus the decoder part of Transformer model has not only self-attention multi-head attention mechanism of the target sentence, but also an inter-language multi-head attention mechanism. That means, In case of translating from English to German, you compare the sentence “Anthony Hopkins hat Michael Bay als einen großartigen Regisseur bewundert.” with the sentence itself in masked multi-head attention mechanism (, just as I repeatedly explained in the third article). On the other hand, you compare “Anthony Hopkins hat Michael Bay als einen großartigen Regisseur bewundert.” with “Anthony Hopkins admired Michael Bay as a great director.” in the inter-language multi-head attention mechanism (, just as you can see in the figure above).

*The “inter-language multi-head attention mechanism” is my original way to call it.

I briefly mentioned how you calculate the inter-language multi-head attention mechanism in the end of the third article, with some simple codes, but let’s see that again, with more straightforward figures. If you understand my explanation on multi-head attention mechanism in the third article, the inter-language multi-head attention mechanism is nothing difficult to understand. In the multi-head attention mechanism in encoder layers, “queries”, “keys”, and “values” come from the same sentence in English, but in case of inter-language one, only “keys” and “values” come from the original sentence, and “queries” come from the target sentence. You compare “queries” in German with the “keys” in the original sentence in English, and you re-weight the sentence in English. You use the re-weighted English sentence in the decoder part, and you do not need look-ahead mask in this inter-language multi-head attention mechanism.

Just as well as multi-head self-attention, you can calculate inter-language multi-head attention mechanism as follows: softmax(\frac{\boldsymbol{Q} \boldsymbol{K} ^T}{\sqrt{d}_k}). In the example above, the resulting multi-head attention map is a 10 \times 9 matrix like in the figure below.

Once you keep the points above in you mind, the implementation of the decoder part should not be that hard.

5 Masking tokens in practice

I explained masked-multi-head attention mechanism in the last article, and the ideas itself is not so difficult. However in practice this is implemented in a little tricky way. You might have realized that the size of input matrices is fixed so that it fits the longest sentence. That means, when the maximum length of the input sentences is 41, even if the sentences in a batch have less than 41 tokens, you sample (64, 41) sized tensor as a batch every time (The 64 is a batch size). Let “Anthony Hopkins admired Michael Bay as a great director.”, which has 9 tokens in total, be an input. We have been considering calculating (9, 9) sized attention maps or (10, 9) sized attention maps, but in practice you use (41, 41) or (42, 41) sized ones. When it comes to calculating self attentions in the encoder part, you zero pad self attention maps with encoder padding masks, like in the figure below. The black dots denote the zero valued elements.

As you can see in the codes below, encode padding masks are quite simple. You just multiply the padding masks with -1e9 and add them to attention maps and apply a softmax function. Thereby you can zero-pad the columns in the positions/columns where you added -1e9 to.

I explained look ahead mask in the last article, and in practice you combine normal padding masks and look ahead masks like in the figure below. You can see that you can compare each token with only its previous tokens. For example you can compare “als” only with “Anthony”, “Hopkins”, “hat”, “Michael”, “Bay”, “als”, not with “einen”, “großartigen”, “Regisseur” or “bewundert.”

Decoder padding masks are almost the same as encoder one. You have to keep it in mind that you zero pad positions which surpassed the length of the source input sentence.

6 Decoding process

In the last section we have seen that we can zero-pad columns, but still the rows are redundant. However I guess that is not a big problem because you decode the final output in the direction of the rows of attention maps. Once you decode <end> token, you stop decoding. The redundant rows would not affect the decoding anymore.

This decoding process is similar to that of seq2seq models with RNNs, and that is why you need to hide future tokens in the self-multi-head attention mechanism in the decoder. You share the same densely connected layers followed by a softmax function, at all the time steps of decoding. Transformer has to learn how to decode only based on the words which have appeared so far.

According to the original paper, “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.” After these explanations, I think you understand the part more clearly.

The codes blow is for the decoding part. You can see that you first start decoding an output sentence with a sentence composed of only <start>, and you decide which word to decoded, step by step.

*It easy to imagine that this decoding procedure is not the best. In reality you have to consider some possibilities of decoding, and you can do that with beam search decoding.

After training this English-German translator for 30 epochs you can translate relatively simple English sentences into German. I displayed some results below, with heat maps of multi-head attention. Each colored attention maps corresponds to each head of multi-head attention. The examples below are all from the fourth (last) layer, but you can visualize maps in any layers. When it comes to look ahead attention, naturally only the lower triangular part of the maps is activated.

This article series has not covered some important topics machine translation, for example how to calculate translation errors. Actually there are many other fascinating topics related to machine translation. For example beam search decoding, which consider some decoding possibilities, or other topics like how to handle proper nouns such as “Anthony” or “Hopkins.” But this article series is not on NLP. I hope you could effectively learn the architecture of Transformer model with examples of languages so far. And also I have not explained some details of training the network, but I will not cover that because I think that depends on tasks. The next article is going to be the last one of this series, and I hope you can see how Transformer is applied in computer vision fields, in a more “linguistic” manner.

But anyway we have finally made it. In this article series we have seen that one of the earliest computers was invented to break Enigma. And today we can quickly make a more or less accurate translator on our desk. With Transformer models, you can even translate deadly funny jokes into German.

*You can train a translator with this code.

*After training a translator, you can translate English sentences into German with this code.

[References]

[1] Ashish Vaswani, Noam Shazeer, Niki Parmar, Jakob Uszkoreit, Llion Jones, Aidan N. Gomez, Lukasz Kaiser, Illia Polosukhin, “Attention Is All You Need” (2017)

[2] “Transformer model for language understanding,” Tensorflow Core
https://www.tensorflow.org/overview

[3] Jay Alammar, “The Illustrated Transformer,”
http://jalammar.github.io/illustrated-transformer/

[4] “Stanford CS224N: NLP with Deep Learning | Winter 2019 | Lecture 14 – Transformers and Self-Attention,” stanfordonline, (2019)
https://www.youtube.com/watch?v=5vcj8kSwBCY

[5]Tsuboi Yuuta, Unno Yuuya, Suzuki Jun, “Machine Learning Professional Series: Natural Language Processing with Deep Learning,” (2017), pp. 91-94
坪井祐太、海野裕也、鈴木潤 著, 「機械学習プロフェッショナルシリーズ 深層学習による自然言語処理」, (2017), pp. 191-193

* I make study materials on machine learning, sponsored by DATANOMIQ. I do my best to make my content as straightforward but as precise as possible. I include all of my reference sources. If you notice any mistakes in my materials, including grammatical errors, please let me know (email: yasuto.tamura@datanomiq.de). And if you have any advice for making my materials more understandable to learners, I would appreciate hearing it.

Multi-head attention mechanism: “queries”, “keys”, and “values,” over and over again

This is the third article of my article series named “Instructions on Transformer for people outside NLP field, but with examples of NLP.”

In the last article, I explained how attention mechanism works in simple seq2seq models with RNNs, and it basically calculates correspondences of the hidden state at every time step, with all the outputs of the encoder. However I would say the attention mechanisms of RNN seq2seq models use only one standard for comparing them. Using only one standard is not enough for understanding languages, especially when you learn a foreign language. You would sometimes find it difficult to explain how to translate a word in your language to another language. Even if a pair of languages are very similar to each other, translating them cannot be simple switching of vocabulary. Usually a single token in one language is related to several tokens in the other language, and vice versa. How they correspond to each other depends on several criteria, for example “what”, “who”, “when”, “where”, “why”, and “how”. It is easy to imagine that you should compare tokens with several criteria.

Transformer model was first introduced in the original paper named “Attention Is All You Need,” and from the title you can easily see that attention mechanism plays important roles in this model. When you learn about Transformer model, you will see the figure below, which is used in the original paper on Transformer.  This is the simplified overall structure of one layer of Transformer model, and you stack this layer N times. In one layer of Transformer, there are three multi-head attention, which are displayed as boxes in orange. These are the very parts which compare the tokens on several standards. I made the head article of this article series inspired by this multi-head attention mechanism.

The figure below is also from the original paper on Transfromer. If you can understand how multi-head attention mechanism works with the explanations in the paper, and if you have no troubles understanding the codes in the official Tensorflow tutorial, I have to say this article is not for you. However I bet that is not true of majority of people, and at least I need one article to clearly explain how multi-head attention works. Please keep it in mind that this article covers only the architectures of the two figures below. However multi-head attention mechanisms are crucial components of Transformer model, and throughout this article, you would not only see how they work but also get a little control over it at an implementation level.

1 Multi-head attention mechanism

When you learn Transformer model, I recommend you first to pay attention to multi-head attention. And when you learn multi-head attentions, before seeing what scaled dot-product attention is, you should understand the whole structure of multi-head attention, which is at the right side of the figure above. In order to calculate attentions with a “query”, as I said in the last article, “you compare the ‘query’ with the ‘keys’ and get scores/weights for the ‘values.’ Each score/weight is in short the relevance between the ‘query’ and each ‘key’. And you reweight the ‘values’ with the scores/weights, and take the summation of the reweighted ‘values’.” Sooner or later, you will notice I would be just repeating these phrases over and over again throughout this article, in several ways.

*Even if you are not sure what “reweighting” means in this context, please keep reading. I think you would little by little see what it means especially in the next section.

The overall process of calculating multi-head attention, displayed in the figure above, is as follows (Please just keep reading. Please do not think too much.): first you split the V: “values”, K: “keys”, and Q: “queries”, and second you transform those divided “values”, “keys”, and “queries” with densely connected layers (“Linear” in the figure). Next you calculate attention weights and reweight the “values” and take the summation of the reiweighted “values”, and you concatenate the resulting summations. At the end you pass the concatenated “values” through another densely connected layers. The mechanism of scaled dot-product attention is just a matter of how to concretely calculate those attentions and reweight the “values”.

*In the last article I briefly mentioned that “keys” and “queries” can be in the same language. They can even be the same sentence in the same language, and in this case the resulting attentions are called self-attentions, which we are mainly going to see. I think most people calculate “self-attentions” unconsciously when they speak. You constantly care about what “she”, “it” , “the”, or “that” refers to in you own sentence, and we can say self-attention is how these everyday processes is implemented.

Let’s see the whole process of calculating multi-head attention at a little abstract level. From now on, we consider an example of calculating multi-head self-attentions, where the input is a sentence “Anthony Hopkins admired Michael Bay as a great director.” In this example, the number of tokens is 9, and each token is encoded as a 512-dimensional embedding vector. And the number of heads is 8. In this case, as you can see in the figure below, the input sentence “Anthony Hopkins admired Michael Bay as a great director.” is implemented as a 9\times 512 matrix. You first split each token into 512/8=64 dimensional, 8 vectors in total, as I colored in the figure below. In other words, the input matrix is divided into 8 colored chunks, which are all 9\times 64 matrices, but each colored matrix expresses the same sentence. And you calculate self-attentions of the input sentence independently in the 8 heads, and you reweight the “values” according to the attentions/weights. After this, you stack the sum of the reweighted “values”  in each colored head, and you concatenate the stacked tokens of each colored head. The size of each colored chunk does not change even after reweighting the tokens. According to Ashish Vaswani, who invented Transformer model, each head compare “queries” and “keys” on each standard. If the a Transformer model has 4 layers with 8-head multi-head attention , at least its encoder has 4\times 8 = 32 heads, so the encoder learn the relations of tokens of the input on 32 different standards.

I think you now have rough insight into how you calculate multi-head attentions. In the next section I am going to explain the process of reweighting the tokens, that is, I am finally going to explain what those colorful lines in the head image of this article series are.

*Each head is randomly initialized, so they learn to compare tokens with different criteria. The standards might be straightforward like “what” or “who”, or maybe much more complicated. In attention mechanisms in deep learning, you do not need feature engineering for setting such standards.

2 Calculating attentions and reweighting “values”

If you have read the last article or if you understand attention mechanism to some extent, you should already know that attention mechanism calculates attentions, or relevance between “queries” and “keys.” In the last article, I showed the idea of weights as a histogram, and in that case the “query” was the hidden state of the decoder at every time step, whereas the “keys” were the outputs of the encoder. In this section, I am going to explain attention mechanism in a more abstract way, and we consider comparing more general “tokens”, rather than concrete outputs of certain networks. In this section each [ \cdots ] denotes a token, which is usually an embedding vector in practice.

Please remember this mantra of attention mechanism: “you compare the ‘query’ with the ‘keys’ and get scores/weights for the ‘values.’ Each score/weight is in short the relevance between the ‘query’ and each ‘key’. And you reweight the ‘values’ with the scores/weights, and take the summation of the reweighted ‘values’.” The figure below shows an overview of a case where “Michael” is a query. In this case you compare the query with the “keys”, that is, the input sentence “Anthony Hopkins admired Michael Bay as a great director.” and you get the histogram of attentions/weights. Importantly the sum of the weights 1. With the attentions you have just calculated, you can reweight the “values,” which also denote the same input sentence. After that you can finally take a summation of the reweighted values. And you use this summation.

*I have been repeating the phrase “reweighting ‘values’  with attentions,”  but you in practice calculate the sum of those reweighted “values.”

Assume that compared to the “query”  token “Michael”, the weights of the “key” tokens “Anthony”, “Hopkins”, “admired”, “Michael”, “Bay”, “as”, “a”, “great”, and “director.” are respectively 0.06, 0.09, 0.05, 0.25, 0.18, 0.06, 0.09, 0.06, 0.15. In this case the sum of the reweighted token is 0.06″Anthony” + 0.09″Hopkins” + 0.05″admired” + 0.25″Michael” + 0.18″Bay” + 0.06″as” + 0.09″a” + 0.06″great” 0.15″director.”, and this sum is the what wee actually use.

*Of course the tokens are embedding vectors in practice. You calculate the reweighted vector in actual implementation.

You repeat this process for all the “queries.”  As you can see in the figure below, you get summations of 9 pairs of reweighted “values” because you use every token of the input sentence “Anthony Hopkins admired Michael Bay as a great director.” as a “query.” You stack the sum of reweighted “values” like the matrix in purple in the figure below, and this is the output of a one head multi-head attention.

3 Scaled-dot product

This section is a only a matter of linear algebra. Maybe this is not even so sophisticated as linear algebra. You just have to do lots of Excel-like operations. A tutorial on Transformer by Jay Alammar is also a very nice study material to understand this topic with simpler examples. I tried my best so that you can clearly understand multi-head attention at a more mathematical level, and all you need to know in order to read this section is how to calculate products of matrices or vectors, which you would see in the first some pages of textbooks on linear algebra.

We have seen that in order to calculate multi-head attentions, we prepare 8 pairs of “queries”, “keys” , and “values”, which I showed in 8 different colors in the figure in the first section. We calculate attentions and reweight “values” independently in 8 different heads, and in each head the reweighted “values” are calculated with this very simple formula of scaled dot-product: Attention(\boldsymbol{Q}, \boldsymbol{K}, \boldsymbol{V}) =softmax(\frac{\boldsymbol{Q} \boldsymbol{K} ^T}{\sqrt{d}_k})\boldsymbol{V}. Let’s take an example of calculating a scaled dot-product in the blue head.

At the left side of the figure below is a figure from the original paper on Transformer, which explains one-head of multi-head attention. If you have read through this article so far, the figure at the right side would be more straightforward to understand. You divide the input sentence into 8 chunks of matrices, and you independently put those chunks into eight head. In one head, you convert the input matrix by three different fully connected layers, which is “Linear” in the figure below, and prepare three matrices Q, K, V, which are “queries”, “keys”, and “values” respectively.

*Whichever color attention heads are in, the processes are all the same.

*You divide \frac{\boldsymbol{Q} \boldsymbol{K}} ^T by \sqrt{d}_k in the formula. According to the original paper, it is known that re-scaling \frac{\boldsymbol{Q} \boldsymbol{K}} ^T by \sqrt{d}_k is found to be effective. I am not going to discuss why in this article.

As you can see in the figure below, calculating Attention(\boldsymbol{Q}, \boldsymbol{K}, \boldsymbol{V}) is virtually just multiplying three matrices with the same size (Only K is transposed though). The resulting 9\times 64 matrix is the output of the head.

softmax(\frac{\boldsymbol{Q} \boldsymbol{K} ^T}{\sqrt{d}_k}) is calculated like in the figure below. The softmax function regularize each row of the re-scaled product \frac{\boldsymbol{Q} \boldsymbol{K} ^T}{\sqrt{d}_k}, and the resulting 9\times 9 matrix is a kind a heat map of self-attentions.

The process of comparing one “query” with “keys” is done with simple multiplication of a vector and a matrix, as you can see in the figure below. You can get a histogram of attentions for each query, and the resulting 9 dimensional vector is a list of attentions/weights, which is a list of blue circles in the figure below. That means, in Transformer model, you can compare a “query” and a “key” only by calculating an inner product. After re-scaling the vectors by dividing them with \sqrt{d_k} and regularizing them with a softmax function, you stack those vectors, and the stacked vectors is the heat map of attentions.

You can reweight “values” with the heat map of self-attentions, with simple multiplication. It would be more straightforward if you consider a transposed scaled dot-product \boldsymbol{V}^T \cdot softmax(\frac{\boldsymbol{Q} \boldsymbol{K} ^T}{\sqrt{d}_k})^T. This also should be easy to understand if you know basics of linear algebra.

One column of the resulting matrix (\boldsymbol{V}^T \cdot softmax(\frac{\boldsymbol{Q} \boldsymbol{K} ^T}{\sqrt{d}_k})^T) can be calculated with a simple multiplication of a matrix and a vector, as you can see in the figure below. This corresponds to the process or “taking a summation of reweighted ‘values’,” which I have been repeating. And I would like you to remember that you got those weights (blue) circles by comparing a “query” with “keys.”

Again and again, let’s repeat the mantra of attention mechanism together: “you compare the ‘query’ with the ‘keys’ and get scores/weights for the ‘values.’ Each score/weight is in short the relevance between the ‘query’ and each ‘key’. And you reweight the ‘values’ with the scores/weights, and take the summation of the reweighted ‘values’.” If you have been patient enough to follow my explanations, I bet you have got a clear view on how multi-head attention mechanism works.

We have been seeing the case of the blue head, but you can do exactly the same procedures in every head, at the same time, and this is what enables parallelization of multi-head attention mechanism. You concatenate the outputs of all the heads, and you put the concatenated matrix through a fully connected layers.

If you are reading this article from the beginning, I think this section is also showing the same idea which I have repeated, and I bet more or less you no have clearer views on how multi-head attention mechanism works. In the next section we are going to see how this is implemented.

4 Tensorflow implementation of multi-head attention

Let’s see how multi-head attention is implemented in the Tensorflow official tutorial. If you have read through this article so far, this should not be so difficult. I also added codes for displaying heat maps of self attentions. With the codes in this Github page, you can display self-attention heat maps for any input sentences in English.

The multi-head attention mechanism is implemented as below. If you understand Python codes and Tensorflow to some extent, I think this part is relatively easy.  The multi-head attention part is implemented as a class because you need to train weights of some fully connected layers. Whereas, scaled dot-product is just a function.

*I am going to explain the create_padding_mask() and create_look_ahead_mask() functions in upcoming articles. You do not need them this time.

Let’s see a case of using multi-head attention mechanism on a (1, 9, 512) sized input tensor, just as we have been considering in throughout this article. The first axis of (1, 9, 512) corresponds to the batch size, so this tensor is virtually a (9, 512) sized tensor, and this means the input is composed of 9 512-dimensional vectors. In the results below, you can see how the shape of input tensor changes after each procedure of calculating multi-head attention. Also you can see that the output of the multi-head attention is the same as the input, and you get a 9\times 9 matrix of attention heat maps of each attention head.

I guess the most complicated part of this implementation above is the split_head() function, especially if you do not understand tensor arithmetic. This part corresponds to splitting the input tensor to 8 different colored matrices as in one of the figures above. If you cannot understand what is going on in the function, I recommend you to prepare a sample tensor as below.

This is just a simple (1, 9, 512) sized tensor with sequential integer elements. The first row (1, 2, …., 512) corresponds to the first input token, and (4097, 4098, … , 4608) to the last one. You should try converting this sample tensor to see how multi-head attention is implemented. For example you can try the operations below.

These operations correspond to splitting the input into 8 heads, whose sizes are all (9, 64). And the second axis of the resulting (1, 8, 9, 64) tensor corresponds to the index of the heads. Thus sample_sentence[0][0] corresponds to the first head, the blue 9\times 64 matrix. Some Tensorflow functions enable linear calculations in each attention head, independently as in the codes below.

Very importantly, we have been only considering the cases of calculating self attentions, where all “queries”, “keys”, and “values” come from the same sentence in the same language. However, as I showed in the last article, usually “queries” are in a different language from “keys” and “values” in translation tasks, and “keys” and “values” are in the same language. And as you can imagine, usualy “queries” have different number of tokens from “keys” or “values.” You also need to understand this case, which is not calculating self-attentions. If you have followed this article so far, this case is not that hard to you. Let’s briefly see an example where the input sentence in the source language is composed 9 tokens, on the other hand the output is composed 12 tokens.

As I mentioned, one of the outputs of each multi-head attention class is 9\times 9 matrix of attention heat maps, which I displayed as a matrix composed of blue circles in the last section. The the implementation in the Tensorflow official tutorial, I have added codes to display actual heat maps of any input sentences in English.

*If you want to try displaying them by yourself, download or just copy and paste codes in this Github page. Please maker “datasets” directory in the same directory as the code. Please download “spa-eng.zip” from this page, and unzip it. After that please put “spa.txt” on the “datasets” directory. Also, please download the “checkpoints_en_es” folder from this link, and place the folder in the same directory as the file in the Github page. In the upcoming articles, you would need similar processes to run my codes.

After running codes in the Github page, you can display heat maps of self attentions. Let’s input the sentence “Anthony Hopkins admired Michael Bay as a great director.” You would get a heat maps like this.

In fact, my toy implementation cannot handle proper nouns such as “Anthony” or “Michael.” Then let’s consider a simple input sentence “He admired her as a great director.” In each layer, you respectively get 8 self-attention heat maps.

I think we can see some tendencies in those heat maps. The heat maps in the early layers, which are close to the input, are blurry. And the distributions of the heat maps come to concentrate more or less diagonally. At the end, presumably they learn to pay attention to the start and the end of sentences.

You have finally finished reading this article. Congratulations.

You should be proud of having been patient, and you passed the most tiresome part of learning Transformer model. You must be ready for making a toy English-German translator in the upcoming articles. Also I am sure you have understood that Michael Bay is a great director, no matter what people say.

*Hannibal Lecter, I mean Athony Hopkins, also wrote a letter to the staff of “Breaking Bad,” and he told them the tv show let him regain his passion. He is a kind of admiring around, and I am a little worried that he might be getting senile. He played a role of a father forgetting his daughter in his new film “The Father.” I must see it to check if that is really an acting, or not.

[References]

[1] Ashish Vaswani, Noam Shazeer, Niki Parmar, Jakob Uszkoreit, Llion Jones, Aidan N. Gomez, Lukasz Kaiser, Illia Polosukhin, “Attention Is All You Need” (2017)

[2] “Transformer model for language understanding,” Tensorflow Core
https://www.tensorflow.org/overview

[3] “Neural machine translation with attention,” Tensorflow Core
https://www.tensorflow.org/tutorials/text/nmt_with_attention

[4] Jay Alammar, “The Illustrated Transformer,”
http://jalammar.github.io/illustrated-transformer/

[5] “Stanford CS224N: NLP with Deep Learning | Winter 2019 | Lecture 14 – Transformers and Self-Attention,” stanfordonline, (2019)
https://www.youtube.com/watch?v=5vcj8kSwBCY

[6]Tsuboi Yuuta, Unno Yuuya, Suzuki Jun, “Machine Learning Professional Series: Natural Language Processing with Deep Learning,” (2017), pp. 91-94
坪井祐太、海野裕也、鈴木潤 著, 「機械学習プロフェッショナルシリーズ 深層学習による自然言語処理」, (2017), pp. 191-193

[7]”Stanford CS224N: NLP with Deep Learning | Winter 2019 | Lecture 8 – Translation, Seq2Seq, Attention”, stanfordonline, (2019)
https://www.youtube.com/watch?v=XXtpJxZBa2c

[8]Rosemary Rossi, “Anthony Hopkins Compares ‘Genius’ Michael Bay to Spielberg, Scorsese,” yahoo! entertainment, (2017)
https://www.yahoo.com/entertainment/anthony-hopkins-transformers-director-michael-bay-guy-genius-010058439.html

* I make study materials on machine learning, sponsored by DATANOMIQ. I do my best to make my content as straightforward but as precise as possible. I include all of my reference sources. If you notice any mistakes in my materials, including grammatical errors, please let me know (email: yasuto.tamura@datanomiq.de). And if you have any advice for making my materials more understandable to learners, I would appreciate hearing it.

Data Mining Process flow – Easy Understanding

1 Overview

Development of computer processing power, network and automated software completely change and give new concept of each business. And data mining play the vital part to solve, finding the hidden patterns and relationship from large dataset with business by using sophisticated data analysis tools like methodology, method, process flow etc.

On this paper, proposed a process flow followed CRISP-DM methodology and has six steps where data understanding does not considered.

Phase of new process flow given below:-

Phase 1: Involved with collection, outliner treatment, imputation, transformation, scaling, and partition dataset in to two sub-frames (Training and Testing). Here as an example for outliner treatment, imputation, transformation, scaling consider accordingly Z score, mean, One hot encoding and Min Max Scaler.

Phase 2: On this Phase training and testing data balance with same balancing algorithm but separately. As an example here SMOTE (synthetic minority oversampling technique) is considered.

Phase 3: This phase involved with reduction, selection, aggregation, extraction. But here for an example considering same feature reduction algorithm (LDA -Linear Discriminant analysis) on training and testing data set separately.

Phase 4: On this Phase Training data set again partition into two more set (Training and Validation).

Phase 5: This Phase considering several base algorithms as a base model like CNN, RNN, Random forest, MLP, Regression, Ensemble method. This phase also involve to find out best hyper parameter and sub-algorithm for each base algorithm. As an example on this paper consider two class classification problems and also consider Random forest (Included CART – Classification and Regression Tree and GINI index impurity) and MLP classifier (Included (Relu, Sigmoid, binary cross entropy, Adam – Adaptive Moment Estimation) as base algorithms.

Phase 6: First, Prediction with validation data then evaluates with Test dataset which is fully unknown for these (Random forest, MLP classifier) two base algorithms. Then calculate the confusion matrix, ROC, AUC to find the best base algorithm.

New method from phase 1 to phase 4 followed CRISP-DM methodology steps such as data collection, data preparation then phase 5 followed modelling and phase 6 followed evaluation and implementation steps.

Structure of proposed process flow for two class problem combined with algorithm and sub-algorithm display on figure – 1.

These articles mainly focus to describe all algorithms which are going to implementation for better understanding.

 

 

Data Mining Process Flow

Figure 1 – Data Mining Process Flow

2 Phase 1: Outlier treatment, Transform, Scaling, Imputation

This phase involved with outlier treatment, imputation, scaling, and transform data.

2.1 Outliner treatment: – Z score

Outlier is a data point which lies far from all other data point in a data set. Outlier need to treat because it may bias the entire result. Outlier treatment with Z score is a common technique.  Z score is a standard score in statistics.  Z score provides information about data value is smaller or grater then mean that means how many standard deviations away from the mean value. Z score equation display below:

Z = \frac{(x - \mu)}{\sigma}

Here x = data point
σ = Standard deviation
μ = mean value

Equation- 1 Z-Score

In a normal distribution Z score represent 68% data lies on +/- 1, 95% data point lies on +/- 2, 99.7% data point lies on +/- 3 standard deviation.

2.2 Imputation data: – mean

Imputation is a way to handle missing data by replacing substituted value. There are many imputation technique represent like mean, median, mode, k-nearest neighbours. Mean imputation is the technique to replacing missing information with mean value. On the mean imputation first calculate the particular features mean value and then replace the missing value with mean value. The next equation displays the mean calculation:

\mu = \frac{(\sum x)}{n}

Here x = value of each point
n = number of values
μ = mean value

Equation- 2 Mean

2.3 Transform: – One hot encoding

Encoding is a pre-processing technique which represents data in such a way that computer can understand.  For understanding of machine learning algorithm categorical columns convert to numerical columns, this process called categorical encoding. There are multiple way to handle categorical variable but most widely used techniques are label encoding and one host encoding. On label encoding give a numeric (integer number) for each category. Suppose there are 3 categories of foods like apples, orange, banana. When label encoding is used then 3 categories will get a numerical value like apples = 1, banana = 2 and orange = 3. But there is very high probability that machine learning model can capture the relationship in between categories such as apple < banana < orange or calculate average across categories like 1 +3 = 4 / 2 = 2 that means model can understand average of apple and orange together is banana which is not acceptable because model correlation calculation is wrong. For solving this problem one hot encoding appear. The following table displays the label encoding is transformed into one hot encoding.

Label Encoding and One-Hot-Encoding

Table- 1 Encoding example

On hot encoding categorical value split into columns and each column contains 0 or 1 according to columns placement.

2.4 Scaling data: – Min Max Scaler

Feature scaling method is standardized or normalization the independent variable that means it is used to scale the data in a particular range like -1 to +1 or depending on algorithm. Generally normalization used where data distribution does not follow Gaussian distribution and standardization used where data distribution follow Gaussian distribution. On standardization techniques transform data values are cantered around the mean and unit is standard deviation. Formula for standardization given below:

Standardization X = \frac{(X - \mu)}{\sigma}

Equation-3 Equations for Standardization

X represent the feature value, µ represent mean of the feature value and σ represent standard deviation of the feature value. Standardized data value does not restrict to a particular range.

Normalization techniques shifted and rescaled data value range between 0 and 1. Normalization techniques also called Min-Max scaling. Formula for normalization given below:

Normalization X = \frac{(X - X_{min})}{X_{max} - X_{min}}

Equation – 4 Equations for Normalization

Above X, Xmin, Xmax are accordingly feature values, feature minimum value and feature maximum value. On above formula when X is minimums then numerator will be 0 (  is 0) or if X is maximums then the numerator is equal to the denominator (  is 1). But when X data value between minimum and maximum then  is between 0 and 1. If ranges value of data does not normalized then bigger range can influence the result.

3 Phase 2: – Balance Data

3.1 SMOTE

SMOTE (synthetic minority oversampling technique) is an oversampling technique where synthetic observations are created based on existing minority observations. This technique operates in feature space instead of data space. Under SMOTE each minority class observation calculates k nearest neighbours and randomly chose the neighbours depending on over-sampling requirements. Suppose there are 4 data point on minority class and 10 data point on majority class. For this imbalance data set, balance by increasing minority class with synthetic data point.   SMOTE creating synthetic data point but it is necessary to consider k nearest neighbours first. If k = 3 then SMOTE consider 3 nearest neighbours. Figure-2 display SMOTE with k = 3 and x = x1, x2, x3, x4 data point denote minority class. And all circles represent majority class.

SMOTE Example

Figure- 2 SMOTE example

 

4 Phase 3: – Feature Reduction

4.1 LDA

LDA stands for Linear Discriminant analysis supervised technique are commonly used for classification problem.  On this feature reduction account continuous independent variable and output categorical variable. It is multivariate analysis technique. LDA analyse by comparing mean of the variables.  Main goal of LDA is differentiate classes in low dimension space. LDA is similar to PCA (Principal component analysis) but in addition LDA maximize the separation between multiple classes. LDA is a dimensionality reduction technique where creating synthetic feature from linear combination of original data set then discard less important feature. LDA calculate class variance, it maximize between class variance and minimize within class variance. Table-2 display the process steps of LDA.

LDA Process

Table- 2 LDA process

5 Phase 5: – Base Model

Here we consider two base model ensemble random forest and MLP classifier.

5.1 Random Forest

Random forest is an ensemble (Bagging) method where group of weak learner (decision tree) come together to form a strong leaner. Random forest is a supervised algorithm which is used for regression and classification problem. Random forests create several decisions tree for predictions and provide solution by voting (classification) or mean (regression) value. Working process of Random forest given below (Table -3).

Random Forest

Table-3 Random Forest process

When training a Random forest root node contains a sample of bootstrap dataset and the feature is as same as original dataset. Suppose the dataset is D and contain d record and m number of columns. From the dataset D random forest first randomly select sample of rows (d) with replacement and sample of features (n) and give it to the decision tree. Suppose Random forest created several decision trees like T1, T2, T3, T4 . . . Tn. Then randomly selected dataset D = d + n is given to the decision tree T1, T2, T3, T4 . . . Tn where D < D, m > n and d > d.  After taking the dataset decision tree give the prediction for binary classification 1 or 0 then aggregating the decision and select the majority voted result. Figure-3 describes the structure of random forest process.

Random Forest Process

Figure- 3 Random Forest process

On Random forest base learner Decision Tree grows complete depth where bias (properly train on training dataset) is low and variance is high (when implementing test data give big error) called overfitting. On Random forest using multiple decision trees where each Decision tree is high variance but when combining all decision trees with the respect of majority vote then high variance converted into low variance because using row and feature sampling with replacement and taking the majority vote where decision is not depend on one decision tree.

CART (Classification and Regression Tree) is binary segmentation technique. CART is a Gini’s impurity index based classical algorithm to split a dataset and build a decision tree. By splitting a selected dataset CART created two child nodes repeatedly and builds a tree until the data no longer be split. There are three steps CART algorithm follow:

  1. Find best split for each features. For each feature in binary split make two groups of the ordered classes. That means possibility of split for k classes is k-1. Find which split is maximized and contain best splits (one for each feature) result.
  2. Find the best split for nodes. From step 1 find the best one split (from all features) which maximized the splitting criterion.
  3. Split the best node from step 2 and repeat from step 1 until fulfil the stopping criterion.

 

For splitting criteria CART use GINI index impurity algorithm to calculate the purity of split in a decision tree. Gini impurity randomly classified the labels with the same distribution in the dataset. A Gini impurity of 0 (lowest) is the best possible impurity and it is achieve when everything is in a same class. Gini index varies from 0 to 1. 0 indicate the purity of class where only one class exits or all element under a specific class. 1 indicates that elements are randomly distributed across various classes. And 0.5 indicate equal elements distributed over classes. Gini index (GI) described by mathematically that sum of squared of probabilities of each class (pi) deducted from one (Equation-5).

Gini Impurities

Equation – 5 Gini impurities

Here (Equation-5) pi represent the probability (probability of p+ or yes and probability of p- or no) of distinct class with classified element. Suppose randomly selected feature (a1) which has 8 yes and 4 no. After the split right had side (b1 on equation-6) has 4 yes and 4 no and left had side (b2 on equation – 7) has 4 yes and 0 no. here b2 is a pure split (leaf node) because only one class yes is present. By using the GI (Gini index) formula for b1 and b2:-

Equation- 6 & 7 – Gini Impurity b1 & Gini Impurity b2

Here for b1 value 0.5 indicates that equal element (yes and no) distribute over classes which is not pure split. And b2 value 0 indicates pure split. On GINI impurity indicates that when probability (yes or no) increases GINI value also increases. Here 0 indicate pure split and .5 indicate equal split that means worst situation. After calculating the GINI index for b1 and b2 now calculate the reduction of impurity for data point a1. Here total yes 8 (b1 and b2 on Equation – 8) and total no 4 (b1) so total data is 12 on a1. Below display the weighted GINI index for feature a1:

Total data point on b1 with Gini index (m) = 8/12 * 0.5 = 0.3333

Total data point on b2 with Gini index (n) = 4/12 * 0 = 0

Weighted Gini index for feature a1 = m + n = 0.3333

Equation- 8 Gini Impurity b1 & b2

After computing the weighted Gini value for every feature on a dataset taking the highest value feature as first node and split accordingly in a decision tree. Gini is less costly to compute.

5.2 Multilayer Perceptron Classifier (MLP Classifier)

Multilayer perceptron classifier is a feedforward neural network utilizes supervised learning technique (backpropagation) for training. MLP Classifier combines with multiple perceptron (hidden) layers. For feedforward taking input send combining with weight bias and then activation function from one hidden layer output goes to other hidden and this process continuing until reached the output. Then output calculates the error with error algorithm. These errors send back with backpropagation for weight adjustment by decreasing the total error and process is repeated, this process is call epoch. Number of epoch is determined with the hyper-parameter and reduction rate of total error.

5.2.1 Back-Propagation

Backpropagation is supervised learning algorithm that is used to train neural network. A neural network consists of input layer, hidden layer and output layer and each layer consists of neuron. So a neural network is a circuit of neurons. Backpropagation is a method to train multilayer neural network the updating of the weights of neural network and is done in such a way so that the error observed can be reduced here, error is only observed in the output layer and that error is back propagated to the previous layers and previous layer is proportionally updated weight. Backpropagation maintain chain rule to update weight. Mainly three steps on backpropagation are (Table-4):

Step Process
Step 1 Forward Pass
Step 2 Backward Pass
Step 3 Sum of all values and calculate updated weight value with Chain – rules.

Table-4 Back-Propagation process

5.2.2 Forward pass/ Forward propagation

Forward propagation is the process where input layer send the input value with randomly selected weight and bias to connected neuron and inside neuron selected activation function combine them and forward to other connected neuron layer after layer then give an output with the help of output layer. Below (Figure-4) display the forward propagation.

Foreward Pass

Figure-4 Forward passes

Input layer take the input of X (X1, X2) combine with randomly selected weight for each connection and with fixed bias (different hidden layer has different bias) send it to first hidden layer where first multiply the input with corresponding weight and added all input with single bias then selected activation function (may different form other layer) combine all input and give output according to function and this process is going on until reach in output layer. Output layer give the output like Y (Y1, Y2) (here output is binary classification as an example) according to selected activation function.

5.2.3 Backward Pass

After calculating error (difference between Forward pass output and actual output) backward pass try to minimize the error with optimisation function by sending backward with proportionally distribution and maintain a chain rule. Backward pass distribution the error in such a way where weighted value is taking under consideration. Below (Figure-5) diagram display the Backward pass process.

Backward Pass

Figure-5 Backward passes

Backpropagation push back the error which is calculated with error function or loss function for update proportional distribution with the help of optimisation algorithm. Division of Optimisation algorithm given below on Figure – 6

Optimisation Algorithms

Figure -6 Division of Optimisation algorithms

Gradient decent calculate gradient and update value by increases or decreases opposite direction of gradients unit and try to find the minimal value. Gradient decent update just one time for whole dataset but stochastic gradient decent update on each training sample and it is faster than normal gradient decent. Gradient decent can be improve by tuning parameter like learning rate (0 to 1 mostly use 0.5). Adagrad use time step based parameter to compute learning rate for every parameter. Adam is Adaptive Moment Estimation. It calculates different parameter with different learning rate. It is faster and performance rate is higher than other optimization algorithm. On the other way Adam algorithm is squares the calculated exponential weighted moving average of gradient.

5.2.4 Chain – rules

Backpropagation maintain chain-rules to update weighted value. On chain-rules backpropagation find the derivative of error respect to any weight. Suppose E is output error. w is weight for input a and bias b and ac neuron output respect of activation function and summation of bias with weighted input (w*a) input to neuron is net. So partial derivative for error respect to weight is ∂E / ∂w display the process on figure-7.

Figure- 7 Partial derivative for error respect to weight

On the chain rules for backward pass to find (error respect to weight) ∂E / ∂w = ∂E / ∂ac * ∂ac / ∂net * ∂net / ∂w. here find to error respect to weight are error respect to output of activation function multiply by activation function output respect to input in a neuron multiply by input in a neuron respect to weight.

5.2.5 Activation function

Activation function is a function which takes the decision about neuron to activate or deactivate. If the activate function activate the neuron then it will give an output on the basis of input. Input in a activation function is sum of input multiply with corresponding weight and adding the layered bias.  The main function of a activate function is non-linearity output of a neuron.

Activation Function

Figure-8 Activation function

Figure – 8 display a neuron in a hidden layer. Here several input (1, 2, 3) with corresponding weight (w1, w2, w3) putting in a neuron input layer where layer bias add with summation of multiplication with input and weight. Equation-9 display the output of an activate function.

Output from activate function y = Activate function (Ʃ (weight * input) + bias)

y = f (Ʃ (w*x) +b)

Equation- 9 Activate function

There are many activation functions like linear function for regression problem, sigmoid function for binary classification problem where result either 0 or 1, Tanh function which is based on sigmoid function but mathematically shifted version and values line -1 to 1. RELU function is Rectified linear unit. RELU is less expensive to compute.

5.2.6 Sigmoid

Sigmoid is a squashing activate function where output range between 0 and 1. Sigmoidal name comes from Greek letter sigma which looks like letter S when graphed. Sigmoid function is a logistic type function, it mainly use in output layer in neural network. Sigmoid is non-linear, fixed output range (between 0 and 1), monotonic (never decrees or never increases) and continuously differentiated function. Sigmoid function is good at classification and output from sigmoid is nonlinear. But Sigmoid has a vanishing gradient problem because output variable is very less to change in input variable. Figure- 9 displays the output of a Sigmoid and derivative of Sigmoid. Here x is any number (positive or negative). On sigmoid function 1 is divided by exponential negative input with adding 1.

Sigmoid

Figure – 9 Sigmoid Functions

4.5.2.7 RELU

RELU stands for Rectified Linear Units it is simple, less expensive in computation and rectifies the gradient vanishing problem. RELU is nonlinear activation function. It gives output either positive (infinity) or 0. RELU has a dying problem because if neurons stop for responding to variation because of gradient is 0 or nothing has to change. Figure- 10 displays the output of an RELU and derivative of RELU. Here x is any positive input and if x is grater then 0 give the output as x or give output 0. RELU function gives the output maximum value of input, here max (0, x).

Relu Activation Function

Figure – 10 RELU Function

4.5.2.8 Cost / loss function (Binary Cross-Entropy)

Cost or loss function compare the predictive value (model outcome) with actual value and give a quantitative value which give the indication about how much good or bad the prediction is.

Cost Function

Figure- 11 Cost function work process

Figure-11 x1 and x2 are input in a activate function f(x) and output y1_out which is sum of weighted input added with bias going through activate function. After model output activate function compare the output with actual output and give a quantitative value which indicate how good or bad the prediction is.

There are many type of loss function but choosing of optimal loss function depends on the problem going to be solved such as regression or classification. For binary classification problem binary cross entropy is used to calculate cost. Equation-10 displays the binary cross entropy where y is actual binary value and yp predictive outcome range 0 and 1. And i is scalar vale range between 1 to model output size (N).

Binary Crossentropy

Equation-10 displays the binary cross entropy

6 Phase 6: – Evaluation

6.1 Confusion matrix

In a classification confusion matrix describe the performance of actual value against predictive value. Confusion Matrix does the performance measurement. So confusion matrix classifies and display predicted and actual value (Visa, S., Ramsay 2011).

Confusion Matrix

Table- 5 Confusion Matrix

Confusion Matrix (Table-5) combines with True Positive (TP), True Negative (TN), False Positive (FP), and False Negative (FN). True Positive is prediction positive and true. True Negative is prediction negative and that is true. False positive is prediction positive and it’s false. False negative is prediction negative and that is false. False positive is known as Type1 error and false negative is known as Type 2 error. Confusion matrix can able to calculate several list of rates which are given below on Table- 6.

Here    N = Total number of observation, TP = True Positive, TN = True Negative

FP = False Positive, FN = False Negative, Total Actual No (AN) = TN + FP,

Total Predictive Yes (PY) = FP + TP. Total Actual Yes (AY) = FN + TP

Rate

 

Description Mathematical Description
Accuracy Classifier, overall how often correctly identified  (TP+TN) / N
Misclassification Rate Classifier, overall how often wrongly identified (FP + FN) / N
True Positive Rate

(Sensitivity / Recall)

Classifier, how often predict correctly yes when it is actually yes.  TP / AY
False Positive Rate Classifier, how often predict wrongly yes when it is actually no.  FP / AN
True Negative Rate

(Specificity)

Classifier, how often predict correctly no when it is actually no.  TN / AN
Precision Classifier how often predict yes when it is correct.  TP / PY
Prevalence Yes conditions how often occur in a sample. AY / N

Table – 6 Confusion matrixes Calculation

From confusion matrix F1 score can be calculated because F1 score related to precision and recall. Higher F1 score is better. If precision or recall any one goes down F1 score also go down.

F1 = \frac{2 * Precision * Recall}{Precision + Recall}

4.6.2 ROC (Receiver Operating Characteristic) curve

In statistics ROC is represent in a graph with plotting a curve which describe a binary classifiers performance as its differentiation threshold is varied. ROC (Equation-11) curve created true positive rate (TPR) against false positive rate (FPR). True positive rate also called as Sensitivity and False positive rate also known as Probability of false alarm. False positive rate also called as a probability of false alarm and it is calculated as 1 – Specificity.

True Positive Rate = \frac{True Positive}{True Positive + False Negative} = Recall or Sensivity

False Positive Rate = \frac{True Negative}{True Negative + False Positive} = 1 - Specificity

Equation- 11 ROC

So ROC (Receiver Operation Characteristic) curve allows visual representation between sensitivity and specificity associated with different values of the test result (Grzybowski, M. and Younger, J.G., 1997)

On ROC curve each point has different Threshold level. Below (Figure – 12) display the ROC curve. Higher the area curve covers is better that means high sensitivity and high specificity represent more accuracy. ROC curve also represent that if classifier predict more often true than it has more true positive and also more false positive. If classifier predict true less often then fewer false positive and also fewer true positive.

ROC Curve

ROC Curve

Figure – 12 ROC curve description

4.6.3 AUC (Area under Curve)

Area under curve (AUC) is the area surrounded by the ROC curve and AUC also represent the degree of separability that means how good the model to distinguished between classes. Higher the AUC value represents better the model performance to separate classes. AUC = 1 for perfect classifier, AUC = 0 represent worst classifier, and AUC = 0.5 means has no class separation capacity. Suppose AUC value is 0.6 that means 60% chance that model can classify positive and negative class.

Figure- 13 to Figure – 16 displays an example of AUC where green distribution curve for positive class and blue distribution curve for negative class. Here threshold or cut-off value is 0.5 and range between ‘0’ to ‘1’. True negative = TN, True Positive = TP, False Negative = FN, False Positive = FP, True positive rate = TPR (range 0 to 1), False positive rate = FPR (range 0 to 1).

On Figure – 13 left distribution curve where two class curves does not overlap that means both class are perfectly distinguished. So this is ideal position and AUC value is 1.  On the left side ROC also display that TPR for positive class is 100% occupied.

ROC distributions (perfectly distinguished

ROC distributions (perfectly distinguished

Figure – 14 two class overlap each other and raise false positive (Type 1), false negative (Type 2) errors. Here error could be minimize or maximize according to threshold. Suppose here AUC = 0.6, that means chance of a model to distinguish two classes is 60%. On ROC curve also display the curve occupied for positive class is 60%.

ROC distributions (class partly overlap distinguished)

ROC distributions (class partly overlap distinguished)

Figure- 15 displayed that positive and negative overlap each other. Here AUC value is 0.5 or near to 0.5. On this position classifier model does not able distinguish positive and negative classes. On left side ROC curve become straight that means TPR and FPR are equal.

ROC distributions (class fully overlap distinguished)

ROC distributions (class fully overlap distinguished)

Figure- 16 positive and negative class swap position and on this position AUC = 0. That means classified model predict positive as a negative and negative as a positive. On the left ROC curve display that curve on FPR side fully fitted.

ROC distributions (class swap position distinguished)

ROC distributions (class swap position distinguished)

7 Summaries

This paper describes a data mining process flow and related model and its algorithm with textual representation. One hot encoding create dummy variable for class features and min-max scaling scale the data in a single format. Balancing by SMOTE data where Euclidian distance calculates the distance in-between nearest neighbour to produce synthetic data under minority class. LDA reduce the distance inside class and maximise distance in-between class and for two class problem give a single dimension features which is less costly to calculate accuracy by base algorithm (random forest and MLP classifier).  Confusion matrix gives the accuracy, precision, sensitivity, specificity which is help to take a decision about base algorithm. AUC and ROC curve also represent true positive rate against false positive rate which indicate base algorithm performance.

Base algorithm Random forest using CART with GINI impurity for feature selection to spread the tree. Here CART is selected because of less costly to run. Random forest algorithm is using bootstrap dataset to grow trees, and aggregation using majority vote to select accuracy.

MLP classifier is a neural network algorithm using backpropagation chain-rule to reducing error. Here inside layers using RLU activation function. Output layers using Sigmoid activation function and binary cross entropy loss function calculate the loss which is back propagate with Adam optimizer to optimize weight and reduce loss.

References:

  1. Visa, S., Ramsay, B., Ralescu, A.L. and Van Der Knaap, E., 2011. Confusion Matrix-based Feature Selection. MAICS, 710, pp.120-127.
  2. Grzybowski, M. and Younger, J.G., 1997. Statistical methodology: III. Receiver operating characteristic (ROC) curves. Academic Emergency Medicine, 4(8), pp.818-826.

On the difficulty of language: prerequisites for NLP with deep learning

1 Preface

This section is virtually just my essay on language. You can skip this if you want to get down on more technical topic.

As I do not study in natural language processing (NLP) field, I would not be able to provide that deep insight into this fast changing deep leaning field throughout my article series. However at least I do understand language is a difficult and profound field, not only in engineering but also in many other study fields. Some people might be feeling that technologies are eliminating languages, or one’s motivations to understand other cultures. First of all, I would like you to keep it in mind that I am not a geek who is trying to turn this multilingual world into a homogeneous one and rebuild Tower of Babel, with deep learning. I would say I am more keen on social or anthropological sides of language.

I think you would think more about languages if you have mastered at least one foreign language. As my mother tongue is Japanese, which is totally different from many other Western languages in terms of characters and ambiguity, I understand translating is not what learning a language is all about. Each language has unique characteristics, and I believe they more or less influence one’s personalities. For example, many Western languages make the verb, I mean the conclusion, of sentences clear in the beginning part of the sentences. That is also true of Chinese, I heard. However in Japanese, the conclusion comes at the end, so that is likely to give an impression that Japanese people are being obscure or indecisive. Also, Japanese sentences usually omit their subjects. In German as well, the conclusion of a sentences tend to come at the end, but I am almost 100% sure that no Japanese people would feel German people make things unclear. I think that comes from the structures of German language, which tends to make the number, verb, relations of words crystal clear.

Let’s take an example to see how obscure Japanese is. A Japanese sentence 「頭が赤い魚を食べる猫」can be interpreted in five ways, depending on where you put emphases on.

Common sense tells you that the sentence is likely to mean the first two cases, but I am sure they can mean those five possibilities. There might be similarly obscure sentences in other languages, but I bet few languages can be as obscure as Japanese. Also as you can see from the last two sentences, you can omit subjects in Japanese. This rule is nothing exceptional. Japanese people usually don’t use subjects in normal conversations. And when you read classical Japanese, which Japanese high school students have to do just like Western students learn some of classical Latin, the writings omit subjects much more frequently.

*However interestingly we have rich vocabulary of subjects. The subject “I” can be translated to 「私」、「僕」、「俺」、「自分」、「うち」etc, depending on your personality, who you are talking to, and the time when it is written in.

I believe one can see the world only in the framework of their language, and it seems one’s personality changes depending on the language they use. I am not sure whether the language originally determines how they think, or how they think forms the language. But at least I would like you to keep it in mind that if you translate a conversation, for example a random conversation at a bar in Berlin, into Japanese, that would linguistically sound Japanese, but not anthropologically. Imagine that such kind of random conversation in Berlin or something is like playing a catch, I mean throwing a ball named “your opinion.” On the other hand,  normal conversations of Japanese people are in stead more of, I would say,  “resonance” of several tuning forks. They do their bests to show that they are listening to each other, by excessively nodding or just repeating “Really?”, but usually it seems hardly any constructive dialogues have been made.

*I sometimes feel you do not even need deep learning to simulate most of such Japanese conversations. Several-line Python codes would be enough.

My point is, this article series is mainly going to cover only a few techniques of NLP in deep learning field: sequence to sequence model (seq2seq model) , and especially Transformer. They are, at least for now, just mathematical models and mappings of a small part of this profound field of language (as far as I can cover in this article series). But still, examples of language would definitely help you understand Transformer model in the long run.

2 Tokens and word embedding

*Throughout my article series, “words” just means the normal words you use in daily life. “Tokens” means more general unit of NLP tasks. For example the word “Transformer” might be denoted as a single token “Transformer,” or maybe as a combination of two tokens “Trans” and “former.”

One challenging part of handling language data is its encodings. If you started learning programming in a language other than English, you would have encountered some troubles of using keyboards with different arrangements or with characters. Some comments on your codes in your native languages are sometimes not readable on some software. You can easily get away with that by using only English, but when it comes to NLP you have to deal with this difficulty seriously. How to encode characters in each language should be a first obstacle of NLP. In this article we are going to rely on a library named BPEmb, which provides word embedding in various languages, and you do not have to care so much about encodings in languages all over the world with this library.

In the first section, you might have noticed that Japanese sentence is not separated with spaces like Western languages. This is also true of Chinese language, and that means we need additional tasks of separating those sentences at least into proper chunks of words. This is not only a matter of engineering, but also of some linguistic fields. Also I think many people are not so conscious of how sentences in their native languages are grammatically separated.

The next point is, unlike other scientific data, such as temperature, velocity, voltage, or air pressure, language itself is not measured as numerical data. Thus in order to process language, including English, you first have to map language to certain numerical data, and after some processes you need to conversely map the output numerical data into language data. This section is going to be mainly about one-hot encoding and word embedding, the ways to convert word/token into numerical data. You might already have heard about this

You might have learnt about word embedding to some extent, but I hope you could get richer insight into this topic through this article.

2.1 One-hot encoding

One-hot encoding would be the most straightforward way to encode words/tokens. Assume that you have a dictionary whose size is |\mathcal{V}|, and it includes words from “a”, “ablation”, “actually” to “zombie”, “?”, “!”

In a mathematical manner, in order to choose a word out of those |\mathcal{V}| words, all you need is a |\mathcal{V}| dimensional vector, one of whose elements is 1, and the others are 0. When you want to choose the No. i word, which is “indeed” in the example below, its corresponding one-hot vector is \boldsymbol{v} = (0, \dots, 1, \dots, 0 ), where only the No. i element is 1. One-hot encoding is also easy to understand, and that’s all. It is easy to imagine that people have already come up with more complicated and better way to encoder words. And one major way to do that is word embedding.

2.2 Word embedding

Source: Francois Chollet, Deep Learning with Python,(2018), Manning

Actually word embedding is related to one-hot encoding, and if you understand how to train a simple neural network, for example densely connected layers, you would understand word embedding easily. The key idea of word embedding is denoting each token with a D dimensional vector, whose dimension is fewer than the vocabulary size |\mathcal{V}|. The elements of the resulting word embedding vector are real values, I mean not only 0 or 1. Obviously you can encode much richer variety of tokens with such vectors. The figure at the left side is from “Deep Learning with Python” by François Chollet, and I think this is an almost perfect and simple explanation of the comparison of one-hot encoding and word embedding. But the problem is how to get such convenient vectors. The answer is very simple: you have only to train a network whose inputs are one-hot vector of the vocabulary.

The figure below is a simplified model of word embedding of a certain word. When the word is input into a neural network, only the corresponding element of the one-hot vector is 1, and that virtually means the very first input layer is composed of one neuron whose value is 1. And the only one neuron propagates to the next D dimensional embedding layer. These weights are the very values which most other study materials call “an embedding vector.”

When you input each word into a certain network, for example RNN or Transformer, you map the input one-hot vector into the embedding layer/vector. The examples in the figure are how inputs are made when the input sentences are “You’ve got the touch” and “You’ve got the power.”   Assume that you have a dictionary of one-hot encoding, whose vocabulary is {“the”, “You’ve”, “Walberg”, “touch”, “power”, “Nights”, “got”, “Mark”, “Boogie”}, and the dimension of word embeding is 6. In this case |\mathcal{V}| = 9, D=6. When the inputs are “You’ve got the touch” or “You’ve got the power” , you put the one-hot vector corresponding to “You’ve”, “got”, “the”, “touch” or “You’ve”, “got”, “the”, “power” sequentially every time step t.

In order to get word embedding of certain vocabulary, you just need to train the network. We know that the words “actually” and “indeed” are used in similar ways in writings. Thus when we propagate those words into the embedding layer, we can expect that those embedding layers are similar. This is how we can mathematically get effective word embedding of certain vocabulary.

More interestingly, if word embedding is properly trained, you can mathematically “calculate” words. For example, \boldsymbol{v}_{king} - \boldsymbol{v}_{man} + \boldsymbol{v}_{woman} \approx \boldsymbol{v}_{queen}, \boldsymbol{v}_{Japan} - \boldsymbol{v}_{Tokyo} + \boldsymbol{v}_{Vietnam} \approx \boldsymbol{v}_{Hanoi}.

*I have tried to demonstrate this type of calculation on several word embedding, but none of them seem to work well. At least you should keep it in mind that word embedding learns complicated linear relations between words.

I should explain word embedding techniques such as word2vec in detail, but the main focus of this article is not NLP, so the points I have mentioned are enough to understand Transformer model with NLP examples in the upcoming articles.

 

3 Language model

Language models is one of the most straightforward, but crucial ideas in NLP. This is also a big topic, so this article is going to cover only basic points. Language model is a mathematical model of the probabilities of which words to come next, given a context. For example if you have a sentence “In the lecture, he opened a _.”, a language model predicts what comes at the part “_.” It is obvious that this is contextual. If you are talking about general university students, “_” would be “textbook,” but if you are talking about Japanese universities, especially in liberal art department, “_” would be more likely to be “smartphone. I think most of you use this language model everyday. When you type in something on your computer or smartphone, you would constantly see text predictions, or they might even correct your spelling or grammatical errors. This is language modelling. You can make language models in several ways, such as n-gram and neural language models, but in this article I can explain only general formulations for such models.

*I am not sure which algorithm is used in which services. That must be too fast changing and competitive for me to catch up.

As I mentioned in the first article series on RNN, a sentence is usually processed as sequence data in NLP. One single sentence is denoted as \boldsymbol{X} = (\boldsymbol{x}^{(1)}, \dots, \boldsymbol{x}^{(\tau)}), a list of vectors. The vectors are usually embedding vectors, and the (t) is the index of the order of tokens. For example the sentence “You’ve go the power.” can be expressed as \boldsymbol{X} = (\boldsymbol{x}^{(1)}, \boldsymbol{x}^{(2)}, \boldsymbol{x}^{(3)}, \boldsymbol{x}^{(4)}), where \boldsymbol{x}^{(1)}, \boldsymbol{x}^{(2)}, \boldsymbol{x}^{(3)}, \boldsymbol{x}^{(4)} denote “You’ve”, “got”, “the”, “power”, “.” respectively. In this case \tau = 4.

In practice a sentence \boldsymbol{X} usually includes two tokens BOS and EOS at the beginning and the end of the sentence. They mean “Beginning Of Sentence” and “End Of Sentence” respectively. Thus in many cases \boldsymbol{X} = (\boldsymbol{BOS} , \boldsymbol{x}^{(1)}, \dots, \boldsymbol{x}^{(\tau)}, \boldsymbol{EOS} ). \boldsymbol{BOS} and \boldsymbol{EOS} are also both vectors, at least in the Tensorflow tutorial.

P(\boldsymbol{X} = (\boldsymbol{BOS}, \boldsymbol{x}^{(1)}, \dots, \boldsymbol{x}^{(\tau)}, \boldsymbol{EOS}) is the probability of incidence of the sentence. But it is easy to imagine that it would be very hard to directly calculate how likely the sentence \boldsymbol{X} appears out of all possible sentences. I would rather say it is impossible. Thus instead in NLP we calculate the probability P(\boldsymbol{X}) as a product of the probability of incidence or a certain word, given all the words so far. When you’ve got the words (\boldsymbol{x}^{(1)}, \dots, \boldsymbol{x}^{(t-1}) so far, the probability of the incidence of \boldsymbol{x}^{(t)}, given the context is  P(\boldsymbol{x}^{(t)}|\boldsymbol{x}^{(1)}, \dots, \boldsymbol{x}^{(t-1)}). P(\boldsymbol{BOS}) is a probability of the the sentence \boldsymbol{X} being (\boldsymbol{BOS}), and the probability of \boldsymbol{X} being (\boldsymbol{BOS}, \boldsymbol{x}^{(1)}) can be decomposed this way: P(\boldsymbol{BOS}, \boldsymbol{x}^{(1)}) = P(\boldsymbol{x}^{(1)}|\boldsymbol{BOS})P(\boldsymbol{BOS}).

Just as well P(\boldsymbol{BOS}, \boldsymbol{x}^{(1)}, \boldsymbol{x}^{(2)}) = P(\boldsymbol{x}^{(2)}| \boldsymbol{BOS}, \boldsymbol{x}^{(1)}) P( \boldsymbol{BOS}, \boldsymbol{x}^{(1)})= P(\boldsymbol{x}^{(2)}| \boldsymbol{BOS}, \boldsymbol{x}^{(1)}) P(\boldsymbol{x}^{(1)}| \boldsymbol{BOS}) P( \boldsymbol{BOS}).

Hence, the general probability of incidence of a sentence \boldsymbol{X} is P(\boldsymbol{X})=P(\boldsymbol{BOS}, \boldsymbol{x}^{(1)}, \boldsymbol{x}^{(2)}, \dots, \boldsymbol{x}^{(\tau -1)}, \boldsymbol{x}^{(\tau)}, \boldsymbol{EOS}) = P(\boldsymbol{EOS}| \boldsymbol{BOS}, \boldsymbol{x}^{(1)}, \dots, \boldsymbol{x}^{(\tau)}) P(\boldsymbol{x}^{(\tau)}| \boldsymbol{BOS}, \boldsymbol{x}^{(1)}, \dots, \boldsymbol{x}^{(\tau - 1)}) \cdots P(\boldsymbol{x}^{(2)}| \boldsymbol{BOS}, \boldsymbol{x}^{(1)}) P(\boldsymbol{x}^{(1)}| \boldsymbol{BOS}) P(\boldsymbol{BOS}).

Let \boldsymbol{x}^{(0)} be \boldsymbol{BOS} and \boldsymbol{x}^{(\tau + 1)} be \boldsymbol{EOS}. Plus, let P(\boldsymbol{x}^{(t+1)}|\boldsymbol{X}_{[0, t]}) be P(\boldsymbol{x}^{(t+1)}|\boldsymbol{x}^{(0)}, \dots, \boldsymbol{x}^{(t)}), then P(\boldsymbol{X}) = P(\boldsymbol{x}^{(0)})\prod_{t=0}^{\tau}{P(\boldsymbol{x}^{(t+1)}|\boldsymbol{X}_{[0, t]})}. Language models calculate which words to come sequentially in this way.

Here’s a question: how would you evaluate a language model?

I would say the answer is, when the language model generates words, the more confident the language model is, the better the language model is. Given a context, when the distribution of the next word is concentrated on a certain word, we can say the language model is confident about which word to come next, given the context.

*For some people, it would be more understandable to call this “entropy.”

Let’s take the vocabulary {“the”, “You’ve”, “Walberg”, “touch”, “power”, “Nights”, “got”, “Mark”, “Boogie”} as an example. Assume that P(\boldsymbol{X}) = P(\boldsymbol{BOS}, \boldsymbol{You've}, \boldsymbol{got}, \boldsymbol{the}, \boldsymbol{touch}, \boldsymbol{EOS}) = P(\boldsymbol{BOS}, \boldsymbol{x}^{(1)}, \boldsymbol{x}^{(2)}, \boldsymbol{x}^{(3)}, \boldsymbol{x}^{(4)}, \boldsymbol{EOS})= P(\boldsymbol{x}^{(0)})\prod_{t=0}^{4}{P(\boldsymbol{x}^{(t+1)}|\boldsymbol{X}_{[0, t]})}. Given a context (\boldsymbol{BOS}, \boldsymbol{x}^{(1)}), the probability of incidence of \boldsymbol{x}^{(2)} is P(\boldsymbol{x}^{2}|\boldsymbol{BOS}, \boldsymbol{x}^{(1)}). In the figure below, the distribution at the left side is less confident because probabilities do not spread widely, on the other hand the one at the right side is more confident that next word is “got” because the distribution concentrates on “got”.

*You have to keep it in mind that the sum of all possible probability P(\boldsymbol{x}^{(2)} | \boldsymbol{BOS}, \boldsymbol{x}^{(1)}) is 1, that is, P(\boldsymbol{the}| \boldsymbol{BOS}, \boldsymbol{x}^{(1)}) + P(\boldsymbol{You've}| \boldsymbol{BOS}, \boldsymbol{x}^{(1)}) + \cdots + P(\boldsymbol{Boogie}| \boldsymbol{BOS}, \boldsymbol{x}^{(1)}) = 1.

While the language model generating the sentence “BOS You’ve got the touch EOS”, it is better if the language model keeps being confident. If it is confident, P(\boldsymbol{X})= P(\boldsymbol{BOS}) P(\boldsymbol{x}^{(1)}|\boldsymbol{BOS}}P(\boldsymbol{x}^{(3)}|\boldsymbol{BOS}, \boldsymbol{x}^{(1)}, \boldsymbol{x}^{(2)}) P(\boldsymbol{x}^{(4)}|\boldsymbol{BOS}, \boldsymbol{x}^{(1)}, \boldsymbol{x}^{(2)}, \boldsymbol{x}^{(3)}) P(\boldsymbol{EOS}|\boldsymbol{BOS}, \boldsymbol{x}^{(1)}, \boldsymbol{x}^{(2)}, \boldsymbol{x}^{(3)}, \boldsymbol{x}^{(4)})} gets higher. Thus (-1) \{ log_{b}{P(\boldsymbol{BOS})} + log_{b}{P(\boldsymbol{x}^{(1)}|\boldsymbol{BOS}}) + log_{b}{P(\boldsymbol{x}^{(3)}|\boldsymbol{BOS}, \boldsymbol{x}^{(1)}, \boldsymbol{x}^{(2)})} + log_{b}{P(\boldsymbol{x}^{(4)}|\boldsymbol{BOS}, \boldsymbol{x}^{(1)}, \boldsymbol{x}^{(2)}, \boldsymbol{x}^{(3)})} + log_{b}{P(\boldsymbol{EOS}|\boldsymbol{BOS}, \boldsymbol{x}^{(1)}, \boldsymbol{x}^{(2)}, \boldsymbol{x}^{(3)}, \boldsymbol{x}^{(4)})} \} gets lower, where usually b=2 or b=e.

This is how to measure how confident language models are, and the indicator of the confidence is called perplexity. Assume that you have a data set for evaluation \mathcal{D} = (\boldsymbol{X}_1, \dots, \boldsymbol{X}_n, \dots, \boldsymbol{X}_{|\mathcal{D}|}), which is composed of |\mathcal{D}| sentences in total. Each sentence \boldsymbol{X}_n = (\boldsymbol{x}^{(0)})\prod_{t=0}^{\tau ^{(n)}}{P(\boldsymbol{x}_{n}^{(t+1)}|\boldsymbol{X}_{n, [0, t]})} has \tau^{(n)} tokens in total excluding \boldsymbol{BOS}, \boldsymbol{EOS}. And let |\mathcal{V}| be the size of the vocabulary of the language model. Then the perplexity of the language model is b^z, where z = \frac{-1}{|\mathcal{V}|}\sum_{n=1}^{|\mathcal{D}|}{\sum_{t=0}^{\tau ^{(n)}}{log_{b}P(\boldsymbol{x}_{n}^{(t+1)}|\boldsymbol{X}_{n, [0, t]})}. The b is usually 2 or e.

For example, assume that \mathcal{V} is vocabulary {“the”, “You’ve”, “Walberg”, “touch”, “power”, “Nights”, “got”, “Mark”, “Boogie”}. Also assume that the evaluation data set for perplexity of a language model is \mathcal{D} = (\boldsymbol{X}_1, \boldsymbol{X}_2), where \boldsymbol{X_1} =(\boldsymbol{You've}, \boldsymbol{got}, \boldsymbol{the}, \boldsymbol{touch}) \boldsymbol{X_2} = (\boldsymbol{You've}, \boldsymbol{got}, \boldsymbol{the }, \boldsymbol{power}). In this case |\mathcal{V}|=9, |\mathcal{D}|=2. I have already showed you how to calculate the perplexity of the sentence “You’ve got the touch.” above. You just need to do a similar thing on another sentence “You’ve got the power”, and then you can get the perplexity of the language model.

*If the network is not properly trained, it would also be confident of generating wrong outputs. However, such network still would give high perplexity because it is “confident” at any rate. I’m sorry I don’t know how to tackle the problem. Please let me put this aside, and let’s get down on Transformer model soon.

Appendix

Let’s see how word embedding is implemented with a very simple example in the official Tensorflow tutorial. It is a simple binary classification task on IMDb Dataset. The dataset is composed to comments on movies by movie critics, and you have only to classify if the commentary is positive or negative about the movie. For example when you get you get an input “To be honest, Michael Bay is a terrible as an action film maker. You cannot understand what is going on during combat scenes, and his movies rely too much on advertisements. I got a headache when Mark Walberg used a Chinese cridit card in Texas. However he is very competent when it comes to humorous scenes. He is very talented as a comedy director, and I have to admit I laughed a lot.“, the neural netowork has to judge whether the statement is positive or negative.

This networks just takes an average of input embedding vectors and regress it into a one dimensional value from 0 to 1. The shape of embedding layer is (8185, 16). Weights of neural netowrks are usually implemented as matrices, and you can see that each row of the matrix corresponds to emmbedding vector of each token.

*It is easy to imagine that this technique is problematic. This network virtually taking a mean of input embedding vectors. That could mean if the input sentence includes relatively many tokens with negative meanings, it is inclined to be classified as negative. But for example, if the sentence is “This masterpiece is a dark comedy by Charlie Chaplin which depicted stupidity of the evil tyrant gaining power in the time. It thoroughly mocked Germany in the time as an absurd group of fanatics, but such propaganda could have never been made until ‘Casablanca.'” , this can be classified as negative, because only the part “masterpiece” is positive as a token, and there are much more words with negative meanings themselves.

The official Tensorflow tutorial provides visualization of word embedding with Embedding Projector, but I would like you to take more control over the data by yourself. Please just copy and paste the codes below, installing necessary libraries. You would get a map of vocabulary used in the text classification task. It seems you cannot find clear tendency of the clusters of the tokens. You can try other dimension reduction methods to get maps of the vocabulary by for example using Scikit Learn.

import tensorflow as tf
from tensorflow import keras
from tensorflow.keras import layers
import tensorflow_datasets as tfds
tfds.disable_progress_bar()

(train_data, test_data), info = tfds.load(
    'imdb_reviews/subwords8k', 
    split = (tfds.Split.TRAIN, tfds.Split.TEST), 
    with_info=True, as_supervised=True)

train_batches = train_data.shuffle(1000).padded_batch(10)
test_batches = test_data.shuffle(1000).padded_batch(10)

embedding_dim=16

encoder = info.features['text'].encoder

model = keras.Sequential([
  layers.Embedding(encoder.vocab_size, embedding_dim),
  layers.GlobalAveragePooling1D(),
  layers.Dense(16, activation='relu'),
  layers.Dense(1)
])

print("\n\nThe size of the vocabulary generated from IMDb Dataset is " + str(encoder.vocab_size) + '\n\n')

model.summary()

model.compile(optimizer='adam',
              loss=tf.keras.losses.BinaryCrossentropy(from_logits=True),
              metrics=['accuracy'])

history = model.fit(
    train_batches,
    epochs=10,
    validation_data=test_batches, validation_steps=20)

word_embedding_vectors = model.layers[0].get_weights()[0]

print("\n\nThe shape of the trained weigths of the embedding layer is " + str(word_embedding_vectors.shape) + '\n\n')

from sklearn.manifold import TSNE
X_reduced = TSNE(n_components = 2, init='pca', random_state=0).fit_transform(word_embedding_vectors)

import numpy as np
embedding_dict = zip(encoder.subwords, np.arange(len(encoder.subwords)))
embedding_dict = dict(embedding_dict)

import matplotlib.pyplot as plt

plt.figure(figsize=(60, 45))
plt.scatter(X_reduced[:, 0], X_reduced[:, 1])

for i in range(0, len(encoder.subwords), 5):
    plt.text(X_reduced[i, 0], X_reduced[i, 1], encoder.subwords[i], fontsize=20, color='red')
plt.title("The map of vocabulary of IMDb Dataset mapped to a 2 dimensional space by t-SNE", fontsize=60)
#plt.savefig('imdb_tsne_map.png')
plt.show()

 

 

 

 

 

Instructions on Transformer for people outside NLP field, but with examples of NLP

I found it quite difficult to explain mathematical details of long short-term memory (LSTM) in my previous article series. But when I was studying LSTM, a new promising algorithm was already attracting attentions. The algorithm is named Transformer. Its algorithm was a first announced in a paper named “Attention Is All You Need,” and it outperformed conventional translation algorithms with lower computational costs.

In this article series, I am going to provide explanations on minimum prerequisites for understanding deep learning in NLP (natural language process) tasks, but NLP is not the main focus of this article series, and actually I do not study in NLP field. I think Transformer is going to be a new major model of deep learning as well as CNN or RNN, and the model is now being applied in various fields.

Even though Transformer is going to be a very general deep learning model, I still believe it would be an effective way to understand Transformer with some NLP because language is a good topic we have in common. Unlike my previous article series, in which I tried to explain theoretical side of RNN as precisely as possible, in this article I am going to focus on practical stuff with my toy implementations of NLP tasks, largely based on Tensorflow official tutorial. But still I will do my best to make it as straightforward as possible to understand the architecture of Transformer with various original figures.

This series is going to be composed of the articles below.

If you are in the field and can read the codes in the official tutorial with no questions, this article series is not for you, but if you want to see how a Transformer works but do not want to go too much into details of NLP, this article would be for you.

Bias and Variance in Machine Learning

Machine learning continues to be an ever more vital component of our lives and ecosystem, whether we’re applying the techniques to answer research or business problems or in some cases even predicting the future. Machine learning models need to give accurate predictions in order to create real value for a given industry or domain.

While training a model is one of the key steps in the Data Science Project Life Cycle, how the model generalizes on unseen data is an equally important aspect that should be considered in every Data Science Project Life Cycle. We need to know whether it works and, consequently, if we can trust its predictions. Could the model be merely memorizing the data it is fed with, and therefore unable to make good predictions on future samples, or samples that it hasn’t seen before?

Let’s know the importance of evaluation with a simple example, There are two student’s Ramesh and Suresh preparing for the CAT exam to get into top IIMs (Indian Institute of Management). They both are quite good friends and stayed in the room during preparation and put an equal amount of hard work while solving numerical problems.

They both prepared for almost the same number of hours for the entire year and appeared in the final CAT exam. Surprisingly, Ramesh cleared, but Suresh did not. When asked, we got to know that there was one difference in their strategy of preparation between them, Ramesh had joined a Test Series course where he used to test his knowledge and understanding by giving mock exams and then further evaluating on which portions he is lagging and making necessary adjustments to he is preparation cycle in order to do well in those areas. But Suresh was confident, and he just kept training himself without testing on the preparation he had done.

Like the above situation we can train a Machine Learning Algorithm extensively with many parameters and new techniques, but if you are skipping its evaluation step, you cannot trust your model to perform well on the unseen data. In this article, we explain the importance of Bias, Variance and the trade-off between them in order to know how well a machine learning model generalizes to new, previously unseen data.

Training of Supervised Machine Learning

Bias

Bias is the difference between the Predicted Value and the Expected Value or how far are the predicted values from the actual values. During the training process the model makes certain assumptions on the training data provided. After Training, when it is introduced to the testing/validation data or unseen data, these assumptions may not always be correct.

If we use a large number of nearest neighbors in the K-Nearest Neighbors Algorithm, the model can totally decide that some parameters are not important at all for the modelling.  For example, it can just consider that only two predictor variables are enough to classify the data point though we have more than 10 variables.

This type of model will make very strong assumptions about the other parameters not affecting the outcome at all. You can take it as a model predicting or understanding only the simple relationship when the data points clearly indicate a more complex relationship.

When the model has high bias error, it results in a very simplistic model that does not consider the complexity of the data very well leading to Underfitting.

Variance

Variance occurs when the model performs well on the trained dataset but does not do well on an unseen data set, it is when the model considers the fluctuations or i.e. the noise as in the data as well. The model will still consider the variance as something to learn from because it learns too much from the noise inside the trained data set that it fails to perform as expected on the unseen data.

Based on the above example from Bias, if the model learns that all the ten predictor variables are important to classify a given data point then it tends to have high variance. You can take it as the model is trying to understand every minute detail making it more complex and failing to perform well on the unseen data.

When a model has High Bias error, it underfits the data and makes very simplistic assumptions on it. When a model has High Variance error, it overfits the data and learns too much from it. When a model has balanced Bias and Variance errors, it performs well on the unseen data.

Bias-Variance Trade-off

Based on the definitions of bias and variance, there is clear trade-off between bias and variance when it comes to the performance of the model. A model will have a high error if it has very high bias and low variance and have a high error if it has high variance and low bias.

A model that strikes a balance between the bias and variance can minimize the error better than those that live on extreme ends.

We can find whether the model has High Bias using the below steps:

  1. We tend to get high training errors.
  2. The validation error or test error will be similar to the training error.

We can find whether the model has High Bias using the below steps:

  1. We tend to get low training error
  2. The validation error or test error will be very high.

We can fix the High Bias using below steps:

  1. We need to gather more input features or can even try to create few using the feature engineering techniques.
  2. We can even add few polynomial features in order to increase the complexity.
  3. If we are using any regularization terms in our model, we can try to minimize it.

We can fix the High Variance using below steps:

  1. We can gather more training data so that the model can learn more on the patterns rather than the noise.
  2. We can even try to reduce the input features or do feature selection.
  3.  If we are using any regularization terms in our model we can try to maximize it.

Conclusion

In this article, we got to know the importance of the evaluation step in the Data Science Project Life Cycle, definitions of Bias and Variance, the trade-off between them and the steps we can take to fix the Underfitting and Overfitting of a Machine Learning Model.

Spiky cubes, Pac-Man walking, empty M&M’s chocolate: curse of dimensionality

This is the first article of the article series Illustrative introductions on dimension reduction.

“Curse of dimensionality” means the difficulties of machine learning which arise when the dimension of data is higher. In short if the data have too many features like “weight,” “height,” “width,” “strength,” “temperature”…., that can undermine the performances of machine learning. The fact might be contrary to your image which you get from the terms “big” data or “deep” learning. You might assume that the more hints you have, the better the performances of machine learning are. There are some reasons for curse of dimensionality, and in this article I am going to introduce two major reasons below.

  1. High dimensional data usually have rich expressiveness, but usually training data are too poor for that.
  2. The behaviors of data points in high dimensional space are totally different from our common sense.

Through these topics, you will see that you always have to think about which features to use considering the number of data points.

*From now on I am going to talk about only Euclidean distance. If you are not sure what Euclidean distance means, please just keep it in mind that it is the type of distance most people wold have learnt in normal compulsory education.

1. Number of samples and degree of dimension

The most straightforward demerit of adding many features, or increasing dimensions of data, is the growth of computational costs. More importantly, however, you always have to think about the degree of dimensions in relation of the number of data points you have. Let me take a simple example in a book “Pattern Recognition and Machine Learning” by C. M. Bishop (PRML). This is an example of measurements of a pipeline. The figure below shows a comparison plot of 3 classes (red, green and blue), with parameter x_7 plotted against parameter x_6 out of 12 parameters.

* The meaning of data is not important in this article. If you are interested please refer to the appendix in PRML.

Assume that we are interested in classifying the cross in black into one of the three classes. One of the most naive ideas of this classification is dividing the graph into grids and labeling each grid depending on the number of samples in the classes (which are colored at the right side of the figure). And you can classify the test sample, the cross in black, into the class of the grid where the test sample is in. Thereby the cross is classified to the class in red.

Source: C.M. Bishop, “Pattern Recognition and Machine Learning,” (2006), Springer, pp. 34-35

As I mentioned in the figure above, we used only two features out of 12 features in total. When the total number of data points is fixed and you add remaining ten axes/features one after another, what would happen? Let’s see what “adding axes/features” means. If you are talking about 1, 2, or 3 dimensional grids, you can visualize them. And as you can see from the figure below, if you make each 10^1, 10^2, 100^3 grids respectively in 1, 2, 3 dimensional spaces, the number of the small regions in the grids are respectively 10, 100, 1000. Even though you cannot visualize it anymore, you can make grids for more than 3 dimensional data. If you continue increasing the degree of dimension, the number of grids increases exponentially, and that can soon surpass the number of training data points. That means there would be a lot of empty spaces in such high dimensional grids. And the classifying method above: coloring each grid and classifying unknown samples depending on the colors of the grids, does not work out anymore because there would be a lot of empty grids.

* If you are still puzzled by the idea of “more than 3 dimensional grids,” you should not think too much about that now. It is enough if you can get some understandings on high dimensional data after reading the whole article of this.

Source: Goodfellow and Yoshua Bengio and Aaron Courville, Deep Learning, (2016), MIT Press, p. 153

I said the method above is the most naive way, but other classical classification methods , for example k-nearest neighbors algorithm, are more or less base on a similar idea. Many of classical machine learning algorithms are based on the idea of smoothness prior, or local constancy prior. In short in classical ways, you  do not expect data to change so much in a small region, so you can expect unknown samples to be similar to data in vicinity. But that soon turns out to be problematic when the dimension of data is bigger because training data would be sparse because the area of multidimensional space grows exponentially as I mentioned above. And sometimes you would not be able to find training data around test data. Plus, in high dimensional data, you cannot treat distance in the same as you do in lower dimensional space. The ideas of “close,” “nearby,” or “vicinity” get more obscure in high dimensional data. That point is related to the next topic: the intuition have cultivated in normal life is not applicable to higher dimensional data.

2. Bizarre characteristics of high dimensional data

We form our sense of recognition in 3-dimensional ways in our normal life. Even though we can visualize only 1, 2, or 3 dimensional data, we can actually generalize the ideas in 1, 2, or 3 dimensional ideas to higher dimensions. For example 4 dimensional cubes, 100 dimensional spheres, or orthogonality in 255 dimensional space. Again, you cannot exactly visualize those ideas, and for many people, such high dimensional phenomenon are just imaginary matters on blackboards. Those high dimensional ideas are designed to retain some conditions just as well as 1, 2, or 3 dimensional space. Let’s take an example of spheres in several dimensional spaces. General spheres in any D-dimensional space can be defined as a set of any \boldsymbol{x}, such that |\boldsymbol{x} - \boldsymbol{c}| = r, where \boldsymbol{c} is the center point and r is length of radius. When \boldsymbol{x} is 2-dimensional, the spheres are called “circles.” When \boldsymbol{x} is 3-dimensional, the spheres are called “spheres” in our normal life, unless it is used in a conversation in a college cafeteria, by some students in mathematics department. And when \boldsymbol{x} is D-dimensional, they are called D-ball, and again, this is just a imaginary phenomenon on blackboard.

* Vectors and points are almost the same because all the vectors are denoted as “arrows” from the an origin point to sample data points.  The only difference is that when you use vectors, you have to consider their directions.

* “D-ball” is usually called “n-ball,” and in such context it is a sphere in a n-dimensional space. But please let me use the term “D-ball” in this article.

Not only spheres, but only many other ideas have been generalized to D-dimensional space, and many of them are indispensable also for data science. But there is one severe problem: the behaviors of data in high dimensional field is quite different from those in two or three dimensional space. To be concrete, in high dimensional field, cubes are spiky, you have to move like Pac-Man, and M & M’s Chocolate looks empty inside but tastes normal.

2.1: spiky cubes
Let’s take a look at an elementary-school-level example of geometry first. Assume that you have several unit squares or unit cubes like below. In each of them a circle or sphere with diameter 1 is inscribed. The length of a diagonal line in each square is \sqrt{2}, and that in each cube is \sqrt{3}.

If you stack the squares or cubes as below, what are the length of diameters of the blue circle or sphere, circumscribing all the 4 orange circles or the 8 orange spheres?

The answers are, the diameter of the blue circle is \sqrt{2} - 1, and the diameter of the blue sphere is \sqrt{3} - 1.

Next let’s think about the same situation in higher dimensional space. Assume that there are some unit D-dimensional hypercubes stacked, in each of which a D-ball with diameter 1 is inscribed, touching all the surfaces inside. Then what is the length of the diameter of  a D-ball circumscribing all the unit D-ball in the hypercubes ? Given the results above, it ca be predicted that its diameter is \sqrt{D}  -1. If that is true, there is one strange point: \sqrt{D} - 1 can soon surpass 2: that means in the chart above the blue sphere will stick out of the stacked cubes. That sounds like a paradox, but with one hypothesis, the phenomenon makes sense: cubes become more spiky as the degree of dimension grows. This hypothesis is a natural deduction because diagonal lines of hyper cubes get longer, and the the center of each surface of hypercubes still touches the unit D-ball with diameter 1, inscribing inscribing inside each unit hypercube.

If you stack 4 hypercubes, the blue sphere circumscribing them will not stick out of the stacked hypercubes anymore like the figure below.

*Of course you cannot visualize what is going on in D-dimensional space, so the figure below is just a pseudo simulation of D-dimensional space in our 3-dimensional sense. I guess you have to stack more than four hyper cubes in higher dimensional data, but you cannot easily imagine what will go on in such space anymore.

 

*You can confirm the fact that hypercube gets more spiky as the degree of dimension growth, by comparing the volume of the hypercube and the volume of the D-ball inscribed inside the hypercube. Thereby you can prove that the volume of hypercube concentrates on the corners of the hypercube. Plus, as I mentioned the longest diagonal distance of hypercube gets longer as dimension degree increases. That is why hypercube is said to be spiky. For mathematical proof, please check the Exercise 1.19 of PRML.

2.2: Pac-Man walking

Next intriguing phenomenon in high dimensional field is that most of pairs of vectors in high dimensional space are orthogonal. In other words, if you select two random vectors in high dimensional space, the angle between them are mostly close to 90^\circ. Let’s see the general meaning of angle between two vectors in any dimensional spaces. Assume that the angle between two vectors \boldsymbol{u}, and \boldsymbol{v} is \theta, then cos\theta is calculated as cos\theta = \frac{<\boldsymbol{u}, \boldsymbol{v}>}{|\boldsymbol{u}||\boldsymbol{v}|}. In 1, 2, or 3 dimensional space, you can actually see the angle, but again you can define higher dimensional angle, which you cannot visualize anymore. And angles are sometimes used as similarity of two vectors.

* <\boldsymbol{u}, \boldsymbol{v}> is the inner product of \boldsymbol{u}, and \boldsymbol{v}.

Assume that you generate a pair of two points inside a D-dimensional unit sphere and make two vectors \boldsymbol{u}, and \boldsymbol{v} by connecting the origin point and those two points respectively. When D is 2, I mean spheres are circles in this case, any \theta are equally generated as in the chart below. The fact might be the same as your intuition.   How about in 3-dimensional space? In fact the distribution of \theta is not uniform. \theta = 90^\circ is the most likely to be generated. As I explain in the figure below, if you compare the area of cross section of a hemisphere and the area of a cone whose vertex is the center point of the sphere, you can see why.

I generated 10000 random pairs of points in side a D-dimensional unit sphere, and calculated the angle between them. In other words I just randomly generated two D-dimensional vectors \boldsymbol{u} and \boldsymbol{v}, whose elements are randomly generated values between -1 and 1, and calculated the angle between them, repeating this process 10000 times. The chart below are the histograms of angle between pairs of generated vectors in respectively 2, 3, 50, and 100 dimensional space.

As I explained above, in 2-dimensional space, the distribution of \theta is almost uniform. However the distribution concentrates a little around 90^\circ in 3-dimensional space. You can see that the bigger the degree of dimension is, the more the angles of generated vectors concentrate around 90^\circ. That means most pairs of vectors in high dimensional space are close to orthogonal. Movements are also sequence of vectors, so when most pairs of movement vectors are orthogonal, that means you can only move like Pac-Man in such space.

Source: https://edition.cnn.com/style/article/pac-man-40-anniversary-history/index.html

* Of course I am talking about arcade Mac-Man game. Not Pac-Man in Super Smash Bros.  Retro RPG video games might have more similar playability, but in high dimensional space it is also difficult to turn back. At any rate, I think you have understood it is even difficult to move smoothly in high dimensional space, just like the first notorious Resident Evil on the first PS console also had terrible playability .

2.3: empty M & M’s chocolate

Let’s think about the proportion of the volume of the outermost \epsilon surface of general spheres with radius r. First, in 2 two dimensional space, spheres are circles. The area of the brown part of the circle below is \pi r^2. In order calculate the are of \epsilon \cdot r thick surface of the circle, you have only to subtract the area of \pi \{ (1 - \epsilon)\cdot r\} ^2. When \epsilon = 0.01, the area of outer most surface is \pi r^2 - \pi (0.99\cdot r)^2, and its proportion to the area of the whole circle is \frac{\pi r^2 - \pi (0.99\cdot r)^2}{\pi r^2} = 0.0199.

In case of 3-dimensional space, the value of a sphere with radius r is \frac{4}{3} \pi r^2, so the proportion of the \epsilon surface is calculated in the same way: \frac{\frac{4}{3} \pi r^3 -\frac{4}{3} \pi (0.99\cdot r)^2}{\frac{4}{3}\pi r^2} = 0.0297. Compared to the case in 2 dimensional space, the proportion is a little bigger.

How about in D-dimensional space? We have seen that even in  D-dimensional space the surface of a sphere, I mean D-ball, can be defined as a set of any points whose distance from the center point is all r. And it is known that the volume of D-ball is defined as below.

\Gamma () is called gamma function, but in this article it is not so important. The most important point now is, if you discuss any D-ball, their volume only depends on their radius r. That meas the proportion of outer \epsilon surface of D-ball is calculated as \frac{\pi r^2 - \pi \{ (1 - \epsilon)\cdot r\} ^2}{\pi r^2}. When \epsilon is 0.01, the proportion of the 1% surface of D-ball changes like in the chart below.

* And of course when D is 2,  \frac{\pi ^{(\frac{D}{2})}}{\Gamma (\frac{D}{2} + 1)} = \pi, and when D is 3 ,  \frac{\pi ^{(\frac{D}{2})}}{\Gamma (\frac{D}{2} + 1)} = \frac{4}{3} \pi

You can see that when D is over 400, around 90% of volume is concentrated in the very thin 1% surface of D-ball. That is why, in high dimensional space, M & M’s chocolate look empty but tastes normal: all the chocolate are concentrated beneath the sugar coating.

More interestingly, even if you choose any points as a central point of a sphere with radius r, the other points are squashed to the surface of the sphere, even if all the data points are uniformly distributed. This situation is problematic for classical machine learning algorithms, which are often based on the Euclidean distances between pairs of two sample data points: if you go from the central point to another sample point, the possibility of finding the point within (1 - \epsilon)\cdot r radius of the center is almost zero. But if you reach the outermost \epsilon part of the surface of the sphere, most data points are there. However, for one of the data points in the surface, any other data points are distant in the same way.

Inside M & M’s chocolate is a mysterious world.

Source: https://hipwallpaper.com/mms-wallpapers/

You have seen that using high dimensional data can be problematic in many ways. Data science and machine learning are largely based on one idea: you can find a lower dimensional meaningful and easier structure in data. In the next articles I am going to introduce some famous dimension reduction algorithms. And hopefully I would like to give some deeper insights in to these algorithms, in straightforward ways.

* I could not explain the relationships of variance and bias of data. This is also a very important factor when you think about dimensionality of data. I hope I can write about this topic someday. You can also look it up if you are interested.

* I make study materials on machine learning, sponsored by DATANOMIQ. I do my best to make my content as straightforward but as precise as possible. I include all of my reference sources. If you notice any mistakes in my materials, including grammatical errors, please let me know (email: yasuto.tamura@datanomiq.de). And if you have any advice for making my materials more understandable to learners, I would appreciate hearing it.