Data Science mit Python - Buchempfehlung 2021

Data Science mit Python – Aktuelle Buchempfehlungen

Als Dozent für Data Science und Python Programmierung für Hochschulen und Unternehmen (Mitarbeiter-Training) werde ich natürlich immer wieder zu Literatur-Empfehlungen in deutscher Sprache gefragt. Aus aktuellem Anlass gebe ich hiermit eine Empfehlung von Büchern, die ich auch für meine Trainingserklärungen und -beispiele verwende oder einfach generell empfehlen kann.


Das Buch Praktische Statistik für Data Scientists: 50+ essenzielle Konzepte mit R und Python (Animals) ist aktuell eines meiner Lieblinge unter den Büchern, die Statistik methodisch nicht zu trocken, aber auch nicht zu beispielorientiert erklären, sondern eine flüssig lesbare Erläuterung zu den wichtigsten Prinzipien der Statistik von der deskriptiven, induktiven und explorativen Statistik bis hin zu Machine Learning bieten. Dazu gibt es Programmiercode in R und Python, was ich an dieser Stelle eher bemängle als bewundere. Dennoch ein sehr ordentlich geschriebenes und beinahe flüssig lesbares Buch mit tollen Erklärungen.

 

 


Das Buch Einführung in Data Science: Grundprinzipien der Datenanalyse mit Python (Animals) kenne ich nur aus der ersten Auflage, die zweite wird jedoch sicher nicht schlechter sein. Dieses Buch sticht mit seiner Methodenorientiertheit hervor, denn hier geht es um die Erläuterung von Prinzipien der Data Science (Statistik, Machine Learning) mit Python, jedoch ohne besonders auf bestehende Bibliotheken zu setzen. Es geht um die Grundprinzipien der Data Science mit didaktischem Mehrwert und verleitet ein Gefühl dafür, wie die Algorithmen funktionieren.

 

 


Wer ganz auf das Wissen rund um Machine Learning setzen möchte, liegt mit dem Machine Learning mit Python und Keras, TensorFlow 2 und Scikit-Learn: Das umfassende Praxis-Handbuch für Data Science, Deep Learning und Predictive Analytics (mitp Professional) richtig. Es setzt hingegen sehr auf die Nutzung der Bibliotheken Scikit-Learn und Tensorflow, erklärt dabei die Verfahrensweise von Lernalgorithmen der Klassifikation und Regression sowie des unüberwachten maschinellen Lernens recht ausführlich und mit sehr erklärenden Abbildungen. Insbesondere wird hier auf die grundlegenden Prinzipien des Deep Learnings vom MLP zum CNN eingegangen. Es schlägt die Brücke von Python für Machine Learning zu Python für Deep Learning.

 


Wenn es schnell gehen soll mit dem Einstieg in Machine Learning mit Python, könnte Data Science mit Python: Das Handbuch für den Einsatz von IPython, Jupyter, NumPy, Pandas, Matplotlib und Scikit-Learn (mitp Professional) eine gute Wahl sein. Auf besonders ausführliche Erklärungen über die Algorithmen des machinellen Lernens muss man hier weitgehend verzichten, dafür sind die Beispiele, gelöst mit den typischen Python-Bibliotheken sehr umfangreich und sofort anwendbar. Dieses Buch ist etwas mehr eines über die Bibliotheken in Python für Data Science als über die dahinter liegenden Methoden.

 

 


Alternativ zum vorgenannten Buch gibt es vom konkurrierendem Verlag Datenanalyse mit Python: Auswertung von Daten mit Pandas, NumPy und IPython (Animals). Dieses eignet sich besonders zum einfachen Erlernen der Funktionsweisen der Methoden und Datenstrukturen in Python Numpy, Pandas und Matplotlib. Die klassische Datenanalyse mit deskriptiver Statistik steht hier mehr im Vordergrund als Machine Learning, sorgt jedoch auch dafür, dass die Datenanalyse mit Python sehr ausführlich erklärt wird. Es ist ebenfalls etwas mehr ein Python-Buch als ein Buch über Verfahrensweisen der Data Science. Es eignet sich meiner Meinung nach besonders gut für Python-Lerner, die es bisher gewohnt waren, Daten in SQL zu analysieren und nun auf Pandas umsteigen möchten.

 


Alle Buchempfehlungen basieren auf meiner Erfahrung als Dozent. Ich habe alle Bücher intensiv gelesen und genutzt.
Die Links sind sogenannte Affiliate-Links. Wenn Du als Leser auf so einen Affiliate-Link klickst und über diesen Link einkaufst, bekomme ich als Inhaber des Data Science Blogs eine Provision, ohne dass sich der Kaufpreis des Artikels ändert. Ich versichere, dass jegliche Einnahmen nach Steuer zu 100% wieder in den Data Science Blog investiert werden.

Graphical understanding of dynamic programming and the Bellman equation: taking a typical approach at first

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

1, Before getting down on business

As the title of this article suggests, this article is going to be mainly about the Bellman equation and dynamic programming (DP), which are to be honest very typical and ordinary topics. One typical way of explaining DP in contexts of reinforcement learning (RL) would be explaining the Bellman equation, value iteration, and policy iteration, in this order. If you would like to merely follow pseudocode of them and implement them, to be honest that is not a big deal. However even though I have studied RL only for some weeks, I got a feeling that these algorithms, especially policy iteration are more than just single algorithms. In order not to miss the points of DP, rather than typically explaining value iteration and policy iteration, I would like to take a different approach. Eventually I am going to introduce DP in RL as a combination of the following key terms: the Bellman operator, the fixed point of a policy, policy evaluation, policy improvement, and existence of the optimal policy. But first, in this article I would like to cover basic and typical topics of DP in RL.

Many machine learning algorithms which use supervised/unsupervised learning more or less share the same ideas. You design a model and a loss function and input samples from data, and you adjust parameters of the model so that the loss function decreases. And you usually use optimization techniques like stochastic gradient descent (SGD) or ones derived from SGD. Actually feature engineering is needed to extract more meaningful information from raw data. Or especially in this third AI boom, the models are getting more and more complex, and I would say the efforts of feature engineering was just replaced by those of designing neural networks. But still, once you have the whole picture of supervised/unsupervised learning, you would soon realize other various algorithms is just a matter of replacing each component of the workflow. However reinforcement learning has been another framework of training machine learning models. Richard E. Bellman’s research on DP in 1950s is said to have laid a foundation for RL. RL also showed great progress thanks to development of deep neural networks (DNN), but still you have to keep it in mind that RL and supervised/unsupervised learning are basically different frameworks. DNN are just introduced in RL frameworks to enable richer expression of each component of RL. And especially when RL is executed in a higher level environment, for example screens of video games or phases of board games, DNN are needed to process each state of the environment. Thus first of all I think it is urgent to see ideas unique to RL in order to effectively learn RL. In the last article I said RL is an algorithm to enable planning by trial and error in an environment, when the model of the environment is not known. And DP is a major way of solving planning problems. But in this article and the next article, I am mainly going to focus on a different aspect of RL: interactions of policies and values.

According to a famous Japanese textbook on RL named “Machine Learning Professional Series: Reinforcement Learning,” most study materials on RL lack explanations on mathematical foundations of RL, including the book by Sutton and Barto. That is why many people who have studied machine learning often find it hard to get RL formulations at the beginning. The book also points out that you need to refer to other bulky books on Markov decision process or dynamic programming to really understand the core ideas behind algorithms introduced in RL textbooks. And I got an impression most of study materials on RL get away with the important ideas on DP with only introducing value iteration and policy iteration algorithms. But my opinion is we should pay more attention on policy iteration. And actually important RL algorithms like Q learning, SARSA, or actor critic methods show some analogies to policy iteration. Also the book by Sutton and Barto also briefly mentions “Almost all reinforcement learning methods are well described as GPI (generalized policy iteration). That is, all have identifiable policies and value functions, with the policy always being improved with respect to the value function and the value function always being driven toward the value function for the policy, as suggested by the diagram to the right side.

Even though I arrogantly, as a beginner in this field, emphasized “simplicity” of RL in the last article, in this article I am conversely going to emphasize the “profoundness” of DP over two articles. But I do not want to cover all the exhaustive mathematical derivations for dynamic programming, which would let many readers feel reluctant to study RL. I tried as hard as possible to visualize the ideas in DP in simple and intuitive ways, as far as I could understand. And as the title of this article series shows, this article is also a study note for me. Any corrections or advice would be appreciated via email or comment pots below.

2, Taking a look at what DP is like

In the last article, I said that planning or RL is a problem of finding an optimal policy \pi(a|s) for choosing which actions to take depending on where you are. Also in the last article I displayed flows of blue arrows for navigating a robot as intuitive examples of optimal policies in planning or RL problems. But you cannot directly calculate those policies. Policies have to be evaluated in the long run so that they maximize returns, the sum of upcoming rewards. Then in order to calculate a policy p(a|s), you need to calculate a value functions v_{\pi}(s). v_{\pi}(s) is a function of how good it is to be in a given state s, under a policy \pi. That means it is likely you get higher return starting from s, when v_{\pi}(s) is high. As illustrated in the figure below, values and policies, which are two major elements of RL, are updated interactively until they converge to an optimal value or an optimal policy. The optimal policy and the optimal value are denoted as v_{\ast} and \pi_{\ast} respectively.

Dynamic programming (DP) is a family of algorithms which is effective for calculating the optimal value v_{\ast} and the optimal policy \pi_{\ast} when the complete model of the environment is given. Whether in my articles or not, the rest of discussions on RL are more or less based on DP. RL can be viewed as a method of achieving the same effects as DP when the model of the environment is not known. And I would say the effects of imitating DP are often referred to as trial and errors in many simplified explanations on RL. If you have studied some basics of computer science, I am quite sure you have encountered DP problems. With DP, in many problems on textbooks you find optimal paths of a graph from a start to a goal, through which you can maximizes the sum of scores of edges you pass. You might remember you could solve those problems in recursive ways, but I think many people have just learnt very limited cases of DP. For the time being I would like you to forget such DP you might have learned and comprehend it as something you newly start learning in the context of RL.

*As a more advances application of DP, you might have learned string matching. You can calculated how close two strings of characters are with DP using string matching.

The way of calculating v_{\pi}(s) and \pi(a|s) with DP can be roughly classified to two types, policy-based and value-based. Especially in the contexts of DP, the policy-based one is called policy iteration, and the values-based one is called value iteration. The biggest difference between them is, in short, policy iteration updates a policy every times step, but value iteration does it only at the last time step. I said you alternate between updating v_{\pi}(s) and \pi(a|s), but in fact that is only true of policy iteration. Value iteration updates a value function v(s). Before formulating these algorithms, I think it will be effective to take a look at how values and policies are actually updated in a very simple case. I would like to introduce a very good tool for visualizing value/policy iteration. You can customize a grid map and place either of “Treasure,” “Danger,” and “Block.” You can choose probability of transition and either of settings, “Policy Iteration” or “Values Iteration.” Let me take an example of conducting DP on a gird map like below. Whichever of “Policy Iteration” or “Values Iteration” you choose, you would get numbers like below. Each number in each cell is the value of each state, and you can see that when you are on states with high values, you are more likely to reach the “treasure” and avoid “dangers.” But I bet this chart does not make any sense if you have not learned RL yet. I prepared some code for visualizing the process of DP on this simulator. The code is available in this link.

*In the book by Sutton and Barto, when RL/DP is discussed at an implementation level, the estimated values of v_{\pi}(s) or v_{\ast}(s) can be denoted as an array V or V_t. But I would like you take it easy while reading my articles. I will repeatedly mentions differences of notations when that matters.

*Remember that at the beginning of studying RL, only super easy cases are considered, so a V is usually just a NumPy array or an Excel sheet.

*The chart above might be also misleading since there is something like a robot at the left bottom corner, which might be an agent. But the agent does not actually move around the environment in planning problems because it has a perfect model of the environment in the head.

The visualization I prepared is based on the implementation of the simulator, so they would give the same outputs. When you run policy iteration in the map, the values and polices are updated as follows. The arrow in each cell is the policy in the state. At each time step the arrows is calculated in a greedy way, and each arrow at each state shows the direction in which the agent is likely to get the highest reward. After 3 iterations, the policies and values converge, and with the policies you can navigate yourself to the “Treasure,” avoiding “Dangers.”

*I am not sure why policies are incorrect at the most left side of the grid map. I might need some modification of code.

You can also update values without modifying policies as the chart below. In this case only the values of cells are updated. This is value-iteration, and after this iteration converges, if you transit to an adjacent cell with the highest value at each cell, you can also navigate yourself to the “treasure,” avoiding “dangers.”

I would like to start formulating DP little by little,based on the notations used in the RL book by Sutton. From now on, I would take an example of the 5 \times 6 grid map which I visualized above. In this case each cell is numbered from 0 to 29 as the figure below. But the cell 7, 13, 14 are removed from the map. In this case \mathcal{S} = {0, 1, 2, 3, 4, 6, 8, 9, 10, 11, 12, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29}, and \mathcal{A} = \{\uparrow, \rightarrow, \downarrow, \leftarrow \}. When you pass s=8, you get a reward r_{treasure}=1, and when you pass the states s=15 or s=19, you get a reward r_{danger}=-1. Also, the agent is encouraged to reach the goal as soon as possible, thus the agent gets a regular reward of r_{regular} = - 0.04 every time step.

In the last section, I mentioned that the purpose of RL is to find the optimal policy which maximizes a return, the sum of upcoming reward R_t. A return is calculated as follows.

R_{t+1} + R_{t+2} +  R_{t+3} + \cdots + R_T

In RL a return is estimated in probabilistic ways, that is, an expectation of the return given a state S_t = s needs to be considered. And this is the value of the state. Thus the value of a state S_t = s is calculated as follows.

\mathbb{E}_{\pi}\bigl[R_{t+1} + R_{t+2} +  R_{t+3} + \cdots + R_T | S_t = s \bigr]

In order to roughly understand how this expectation is calculated let’s take an example of the 5 \times 6 grid map above. When the current state of an agent is s=10, it can take numerous patterns of actions. For example (a) 10 - 9 - 8 - 2 , (b) 10-16-15-21-20-19, (c) 10-11-17-23-29-\cdots. The rewards after each behavior is calculated as follows.

  • If you take a you take the course (a) 10 - 9 - 8 - 2, you get a reward of r_a = -0.04 -0.04 + 1 -0.04 in total. The probability of taking a course of a) is p_a = \pi(A_t = \leftarrow | S_t = 10) \cdot p(S_{t+1} = 9 |S_t = 10, A_t = \leftarrow ) \cdot \pi(A_{t+1} = \leftarrow | S_{t+1} = 9) \cdot p(S_{t+2} = 8 |S_{t+1} = 9, A_{t+1} = \leftarrow ) \cdot \pi(A_{t+2} = \uparrow | S_{t+2} = 8) \cdot p(S_{t+3} = 2 | S_{t+2} = 8, A_{t+2} = \uparrow )
  • Just like the case of (a), the reward after taking the course (b) is r_b = - 0.04 -0.04 -1 -0.04 -0.04 -0.04 -1. The probability of taking the action can be calculated in the same way as p_b = \pi(A_t = \downarrow | S_t = 10) \cdot p(S_{t+1} = 16 |S_t = 10, A_t = \downarrow ) \cdots \pi(A_{t+4} = \leftarrow | S_{t+4} = 20) \cdot p(S_{t+5} = 19 |S_{t+4} = 20, A_{t+4} = \leftarrow ).
  • The rewards and the probability of the case (c) cannot be calculated because future behaviors of the agent is not confirmed.

Assume that (a) and (b) are the only possible cases starting from s, under the policy \pi, then the the value of s=10 can be calculated as follows as a probabilistic sum of rewards of each behavior (a) and (b).

\mathbb{E}_{\pi}\bigl[R_{t+1} + R_{t+2} +  R_{t+3} + \cdots + R_T | S_t = s \bigr] = r_a \cdot p_a + r_b \cdot p_b

But obviously this is not how values of states are calculated in general. Starting from a state a state s=10, not only (a) and (b), but also numerous other behaviors of agents can be considered. Or rather, it is almost impossible to consider all the combinations of actions, transition, and next states. In practice it is quite difficult to calculate a sequence of upcoming rewards R_{t+1}, \gamma R_{t+2}, R_{t+3} \cdots,and it is virtually equal to considering all the possible future cases.A very important formula named the Bellman equation effectively formulate that.

3, The Bellman equation and convergence of value functions

The Bellman equation enables estimating values of states considering future countless possibilities with the following two ideas.

  1.  Returns are calculated recursively.
  2.  Returns are calculated in probabilistic ways.

First of all, I have to emphasize that a discounted return is usually used rather than a normal return, and a discounted one is defined as below

G_t \doteq R_{t+1} + \gamma R_{t+2} + \gamma ^2 R_{t+3} + \cdots + \gamma ^ {T-t-1} R_T = \sum_{k=0}^{T-t-1}{\gamma ^{k}R_{t+k+1}}

, where \gamma \in (0, 1] is a discount rate. (1)As the first point above, the discounted return can be calculated recursively as follows: G_t = R_{t + 1} + \gamma R_{t + 2} + \gamma ^2 R_{t + 2} + \gamma ^3 R_{t + 3} + \cdots = R_{t + 1} + \gamma (R_{t + 2} + \gamma R_{t + 2} + \gamma ^2 R_{t + 3} + \cdots ) = R_{t + 1} + \gamma G_{t+1}. You can postpone calculation of future rewards corresponding to G_{t+1} this way. This might sound obvious, but this small trick is crucial for defining defining value functions or making update rules of them. (2)The second point might be confusing to some people, but it is the most important in this section. We took a look at a very simplified case of calculating the expectation in the last section, but let’s see how a value function v_{\pi}(s) is defined in the first place.

v_{\pi}(s) \doteq \mathbb{E}_{\pi}\bigl[G_t | S_t = s \bigr]

This equation means that the value of a state s is a probabilistic sum of all possible rewards taken in the future following a policy \pi. That is, v_{\pi}(s) is an expectation of the return, starting from the state s. The definition of a values v_{\pi}(s) is written down as follows, and this is what \mathbb{E}_{\pi} means.

v_{\pi} (s)= \sum_{a}{\pi(a|s) \sum_{s', r}{p(s', r|s, a)\bigl[r + \gamma v_{\pi}(s')\bigr]}}

This is called Bellman equation, and it is no exaggeration to say this is the foundation of many of upcoming DP or RL ideas. Bellman equation can be also written as \sum_{s', r, a}{\pi(a|s) p(s', r|s, a)\bigl[r + \gamma v_{\pi}(s')\bigr]}. It can be comprehended this way: in Bellman equation you calculate a probabilistic sum of r +v_{\pi}(s'), considering all the possible actions of the agent in the time step. r +v_{\pi}(s') is a sum of the values of the next state s' and a reward r, which you get when you transit to the state s' from s. The probability of getting a reward r after moving from the state s to s', taking an action a is \pi(a|s) p(s', r|s, a). Hence the right side of Bellman equation above means the sum of \pi(a|s) p(s', r|s, a)\bigl[r + \gamma v_{\pi}(s')\bigr], over all possible combinations of s', r, and a.

*I would not say this equation is obvious, and please let me explain a proof of this equation later.

The following figures are based on backup diagrams introduced in the book by Sutton and Barto. As we have just seen, Bellman expectation equation calculates a probabilistic summation of r + v(s'). In order to calculate the expectation, you have to consider all the combinations of s', r, and a. The backup diagram at the left side below shows the idea as a decision-tree-like graph, and strength of color of each arrow is the probability of taking the path.

The Bellman equation I have just introduced is called Bellman expectation equation to be exact. Like the backup diagram at the right side, there is another type of Bellman equation where you consider only the most possible path. Bellman optimality equation is defined as follows.

v_{\ast}(s) \doteq \max_{a} \sum_{s', r}{p(s', r|s, a)\bigl[r + \gamma v_{\ast}(s')\bigr]}

I would like you to pay attention again to the fact that in definitions of Bellman expectation/optimality equations, v_{\pi}(s)/v_{\ast}(s) is defined recursively with v_{\pi}(s)/v_{\ast}(s). You might have thought how to calculate v_{\pi}(s)/v_{\ast}(s) is the problem in the first place.

As I implied in the first section of this article, ideas behind how to calculate these v_{\pi}(s) and v_{\ast}(s) should be discussed more precisely. Especially how to calculate v_{\pi}(s) is a well discussed topic in RL, including the cases where data is sampled from an unknown environment model. In this article we are discussing planning problems, where a model an environment is known. In planning problems, that is DP problems where all the probabilities of transition p(s', r | s, a) are known, a major way of calculating v_{\pi}(s) is iterative policy evaluation. With iterative policy evaluation a sequence of value functions (v_0(s), v_1(s), \dots , v_{k-1}(s), v_{k}(s)) converges to v_{\pi}(s) with the following recurrence relation

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

Once v_{k}(s) converges to v_{\pi}(s), finally the equation of the definition of v_{\pi}(s) holds as follows.

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

The convergence to v_{\pi}(s) is like the graph below. If you already know how to calculate forward propagation of a neural network, this should not be that hard to understand. You just expand recurrent relation of v_{k}(s) and v_{k+1}(s) from the initial value at k=0 to the converged state at k=K. But you have to be careful abut the directions of the arrows in purple. If you correspond the backup diagrams of the Bellman equation with the graphs below, the purple arrows point to the reverse side to the direction where the graphs extend. This process of converging an arbitrarily initialized v_0(s) to v_{\pi}(s) is called policy evaluation.

*\mathcal{S}, \mathcal{A} are a set of states and actions respectively. Thus |\mathcal{S}|, the size of  \mathcal{S} is the number of white nodes in each layer, and |\mathcal{S}| the number of black nodes.

The same is true of the process of calculating an optimal value function v_{\ast}. With the following recurrence relation

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

(v_0(s), v_1(s), \dots , v_{k-1}(s), v_{k}(s)) converges to an optimal value function v_{\ast}(s). The graph below visualized the idea of convergence.

4, Pseudocode of policy iteration and value iteration

I prepared pseudocode of each algorithm based on the book by Sutton and Barto. These would be one the most typical DP algorithms you would encounter while studying RL, and if you just want to implement RL by yourself, these pseudocode would enough. Or rather these would be preferable to other more general and abstract pseudocode. But I would like to avoid explaining these pseudocode precisely because I think we need to be more conscious about more general ideas behind DP, which I am going to explain in the next article. I will cover only the important points of these pseudocode, and I would like to introduce some implementation of the algorithms in the latter part of next article. I think you should briefly read this section and come back to this section section or other study materials after reading the next article. In case you want to check the algorithms precisely, you could check the pseudocode I made with LaTeX in this link.

The biggest difference of policy iteration and value iteration is the timings of updating a policy. In policy iteration, a value function v(s) and \pi(a|s) are arbitrarily initialized. (1)The first process is policy evaluation. The policy \pi(a|s) is fixed, and the value function v(s) approximately converge to v_{\pi}(s), which is a value function on the policy \pi. This is conducted by the iterative calculation with the reccurence relation introduced in the last section.(2) The second process is policy improvement. Based on the calculated value function v_{\pi}(s), the new policy \pi(a|s) is updated as below.

\pi(a|s) \gets\text{argmax}_a {r + \sum_{s', r}{p(s', r|s, a)[r + \gamma V(s')]}}, \quad \forall s\in \mathcal{S}

The meaning of this update rule of a policy is quite simple: \pi(a|s) is updated in a greedy way with an action a such that r + \sum_{s', r}{p(s', r|s, a)[r + \gamma V(s')]} is maximized. And when the policy \pi(a|s) is not updated anymore, the policy has converged to the optimal one. At least I would like you to keep it in mind that a while loop of itrative calculation of v_{\pi}(s) is nested in another while loop. The outer loop continues till the policy is not updated anymore.

On the other hand in value iteration, there is mainly only one loop of updating  v_{k}(s), which converge to v_{\ast}(s). And the output policy is the calculated the same way as policy iteration with the estimated optimal value function. According to the book by Sutton and Barto, value iteration can be comprehended this way: the loop of value iteration is truncated with only one iteration, and also policy improvement is done only once at the end.

As I repeated, I think policy iteration is more than just a single algorithm. And relations of values and policies should be discussed carefully rather than just following pseudocode. And whatever RL algorithms you learn, I think more or less you find some similarities to policy iteration. Thus in the next article, I would like to introduce policy iteration in more abstract ways. And I am going to take a rough look at various major RL algorithms with the keywords of “values” and “policies” in the next article.

Appendix

I mentioned the Bellman equation is nothing obvious. In this section, I am going to introduce a mathematical derivation, which I think is the most straightforward. If you are allergic to mathematics, the part blow is not recommendable, but the Bellman equation is the core of RL. I would not say this is difficult, and if you are going to read some texts on RL including some equations, I think mastering the operations I explain below is almost mandatory.

First of all, let’s organize some important points. But please tolerate inaccuracy of mathematical notations here. I am going to follow notations in the book by Sutton and Barto.

  • Capital letters usually denote random variables. For example X, Y,Z, S_t, A_t, R_{t+1}, S_{t+1}. And corresponding small letters are realized values of the random variables. For example x, y, z, s, a, r, s'. (*Please do not think too much about the number of 's on the small letters.)
  • Conditional probabilities in general are denoted as for example \text{Pr}\{X=x, Y=y | Z=z\}. This means the probability of x, y are sampled given that z is sampled.
  • In the book by Sutton and Barto, a probilistic funciton p(\cdot) means a probability of transition, but I am using p(\cdot) to denote probabilities in general. Thus p( s', a, r | s) shows the probability that, given an agent being in state s at time t, the agent will do action a, AND doing this action will cause the agent to proceed to state s' at time t+1, and receive reward r. p( s', a, r | s) is not defined in the book by Barto and Sutton.
  • The following equation holds about any conditional probabilities: p(x, y|z) = p(x|y, z)p(y|z). Thus importantly, p(s', a, r|s) = p(s', r| s, a)p(a|s)=p(s', r' | s, a)\pi(a|s)
  • When random variables X, Y are discrete random variables, a conditional expectation of X given Y=y is calculated as follows: \mathbb{E}[X|Y=y] = \sum_{x}{p(x|Y=y)}.

Keeping the points above in mind, let’s get down on business. First, according to definition of a value function on a policy pi and linearity of an expectation, the following equations hold.

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

=\mathbb{E} [R_{t+1} | S_t =s] + \gamma \mathbb{E} [G_{t+1} | S_t =s]

Thus we need to calculate \mathbb{E} [R_{t+1} | S_t =s] and \mathbb{E} [G_{t+1} | S_t =s]. As I have explained \mathbb{E} [R_{t+1} | S_t =s] is the sum of p(s', a, r |s) r over all the combinations of (s', a, r). And according to one of the points above, p(s', a, r |s) = p(s', r | s, a)p(a|s)=p(s', r' | s, a)\pi(a|s). Thus the following equation holds.

\mathbb{E} [R_{t+1} | S_t =s] = \sum_{s', a, r}{p(s', a, r|s)r} = \sum_{s', a, r}{p(s', r | s, a)\pi(a|s)r}.

Next we have to calculate

\mathbb{E} [G_{t+1} | S_t =s]

= \mathbb{E} [R_{t + 2} + \gamma R_{t + 3} + \gamma ^2 R_{t + 4} + \cdots | S_t =s]

= \mathbb{E} [R_{t + 2}  | S_t =s] + \gamma \mathbb{E} [R_{t + 2} | S_t =s]  + \gamma ^2\mathbb{E} [ R_{t + 4} | S_t =s]  +\cdots.

Let’s first calculate \mathbb{E} [R_{t + 2}  | S_t =s]. Also \mathbb{E} [R_{t + 3}  | S_t =s] is a sum of p(s'', a', r', s', a, r|s)r' over all the combinations of (s”, a’, r’, s’, a, r).

\mathbb{E}_{\pi} [R_{t + 2}  | S_t =s] =\sum_{s'', a', r', s', a, r}{p(s'', a', r', s', a, r|s)r'}

=\sum_{s'', a', r', s', a, r}{p(s'', a', r'| s', a, r, s)p(s', a, r|s)r'}

=\sum_{ s', a, r}{p(s', a, r|s)} \sum_{s'', a', r'}{p(s'', a', r'| s', a, r, s)r'}

I would like you to remember that in Markov decision process the next state S_{t+1} and the reward R_t only depends on the current state S_t and the action A_t at the time step.

Thus in variables s', a, r, s, only s' have the following variables r', a', s'', r'', a'', s''', \dots.  And again p(s', a, r |s) = p(s', r | s, a)p(a|s). Thus the following equations hold.

\mathbb{E}_{\pi} [R_{t + 2}  | S_t =s]=\sum_{ s', a, r}{p(s', a, r|s)} \sum_{s'', a', r'}{p(s'', a', r'| s', a, r', s)r'}

=\sum_{ s', a, r}{p(s', r|a, s)\pi(a|s)} \sum_{s'', a', r'}{p(s'', a', r'| s')r'}

= \sum_{ s', a, r}{p(s', r|a, s)\pi(a|s)} \mathbb{E}_{\pi} [R_{t+2}  | s'].

\mathbb{E}_{\pi} [R_{t + 3}  | S_t =s] can be calculated the same way.

\mathbb{E}_{\pi}[R_{t + 3}  | S_t =s] =\sum_{s''', a'', r'', s'', a', r', s', a, r}{p(s''', a'', r'', s'', a', r', s', a, r|s)r''}

=\sum_{s''', a'', r'', s'', a', r', s', a, r}{p(s''', a'', r'', s'', a', r'| s', a, r, s)p(s', a, r|s)r''}

=\sum_{ s', a, r}{p(s', a, r|s)} \sum_{s''', a'' r'', s'', a', r'}{p(s''', a'', r'', s'', a', r'| s', a, r, s)r''}

=\sum_{ s', a, r}{ p(s', r | s, a)p(a|s)} \sum_{s''', a'' r'', s'', a', r'}{p(s''', a'', r'', s'', a', r'| s')r''}

=\sum_{ s', a, r}{ p(s', r | s, a)p(a|s)} \mathbb{E}_{\pi} [R_{t+3}  | s'].

The same is true of calculating \mathbb{E}_{\pi} [R_{t + 4}  | S_t =s], \mathbb{E}_{\pi} [R_{t + 5}  | S_t =s]\dots.  Thus

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

=\sum_{s', a, r}{p(s', r | s, a)\pi(a|s)r} + \mathbb{E} [R_{t + 2}  | S_t =s] + \gamma \mathbb{E} [R_{t + 3} | S_t =s]  + \gamma ^2\mathbb{E} [ R_{t + 4} | S_t =s]  +\cdots

=\sum_{s, a, r}{p(s', r | s, a)\pi(a|s)r} +\sum_{ s', a, r}{p(s', r|a, s)\pi(a|s)} \mathbb{E}_{\pi} [R_{t+2}  |S_{t+1}= s'] +\gamma \sum_{ s', a, r}{ p(s', r | s, a)p(a|s)} \mathbb{E}_{\pi} [R_{t+3} |S_{t+1} =  s'] +\gamma^2 \sum_{ s', a, r}{ p(s', r | s, a)p(a|s)} \mathbb{E}_{\pi} [ R_{t+4}|S_{t+1} =  s'] + \cdots

=\sum_{ s', a, r}{ p(s', r | s, a)p(a|s)} [r + \mathbb{E}_{\pi} [\gamma R_{t+2}+ \gamma R_{t+3}+\gamma^2R_{t+4} + \cdots |S_{t+1} =  s'] ]

=\sum_{ s', a, r}{ p(s', r | s, a)p(a|s)} [r + \mathbb{E}_{\pi} [G_{t+1} |S_{t+1} =  s'] ]

=\sum_{ s', a, r}{ p(s', r | s, a)p(a|s)} [r + v_{\pi}(s') ]

The Basics of Logistic Regression in Data Science

Data science is a field that is growing by leaps and bounds. A couple decades ago, using a machine learning program to make predictions about datasets was the purview of science fiction. Today, all you need is a computer, some solid programming, and a bit of patience, and you, too, can have your own digital Zoltar.

Okay, it’s not really telling the future, but it does give you the ability to predict some future events, as long as those events fall within the data the system already has. These predictions fall into two categories: linear regression and logistic regression.

Today we’re going to focus on the latter. What is logistic regression in data science, and how can it help data scientists and analysts solve problems?

What Is Logistic Regression?

First, what is logistic regression, and how does it compare to its linear counterpart?

Logistic regression is defined as “a statistical analysis method used to predict a data value based on prior observations of a data set.” It is valuable for predicting the result if it is dichotomous, meaning there are only two possible outcomes.

For example, a logistic regression system could use its data set to predict whether a specific team will win a game, based on their previous performance and the performance of their competitors because there are only two possible outcomes — a win or a loss.

Linear regression, on the other hand, is better suited for continuous output or situations where there are more than two possible outcomes. A traffic prediction model would use linear regression. In these situations, no matter how much data the program has, there are always variables that can throw a wrench in the works.

This isn’t just a case of “go” or “no go,” like you might see with a rocket launch. A company using these predictive models to schedule deliveries will need to be able to compensate for those variables. Linear regression gives them the flexibility to do that.

Logistic Regression in Data Analysis

If you broke down the expression of logistic regression on paper, it would look something like this:

The left side of the equation is called a logit, while the right side represents the odds, or the probability of success vs. failure.

It seems incredibly complicated, but when you break it down and feed it into a machine learning algorithm, it provides a great number of benefits. For one, it’s simple — in relative terms — and doesn’t generate a lot of variance because, at the end, no matter how much data you feed a logistic regression system, there are only going to be two possible outcomes.

In addition to providing you with a “yes” or “no” answer, these systems can also provide the probability for each potential outcome. The downside of logistic regression systems is that they don’t function well if you feed them too many different variables. They will also need an additional translator system to convert non-linear features to linear ones.

Applications of Logistic Regression

The potential applications for logistic regression are nearly limitless. But if you find yourself struggling to picture where you might use this data analysis tool, here are a few examples that might help you.

Organizations can use logistic regression for credit scoring. While this might seem like it’s outside the scope of this particular type of programming because there are multiple credit scores a person might have, when you break it down to ones and zeros, there are usually only two possible outcomes where credit is concerned — approved or denied.

There are a number of potential applications for logistic regression in medicine as well. When it comes to testing for a specific condition, there are usually only two results — “yes” or “no.” Either the patient has the condition, or they don’t. In this case, it may be necessary to program in a third option — a null variable — that trips when there isn’t enough information available for a particular patient to make an accurate diagnostic decision.

Even text editing can benefit from logistic regression. Plug in a dictionary, and let it loose on a piece of text. These programs aren’t going to create masterpieces or even fix editing mistakes because they lack the programming to understand things like context and tone, but they are invaluable for spelling mistakes. Again, this brings us back to the binary of 1’s and 0’s — either a word is spelled correctly, according to the dictionary definition, or it isn’t.

If dichotomous outcomes are the goal of your data analysis system, logistic regression is going to be the best tool in your toolbox.

Breaking Down the Basics

A lot goes into the creation of a machine learning or predictive analysis tool, but understanding the difference between linear and logistic regression can make that process a bit simpler. Start by understanding what the program will do, then choose your regression form appropriately.

Why Your Data Science Team Needs Separate Testing, Validation & Training Sets

Automated testing of machine learning models can help to dramatically reduce the amount of time and effort that your team has to dedicate to debugging them. Not applying these techniques properly, however, could potentially do a great deal of harm if the process is completely unmonitored and doesn’t adhere to a list of best practices. Some tests can be applied to models after the training stage is over while others should be applied directly to test the assumptions that the model is operating under.

Traditionally, it’s proven somewhat difficult to test machine learning models because they’re very complex containers that often play host to a number of learned operations that can’t be clearly decoupled from the underlying software.. Conventional software can be broken up into individual units that each accomplish a specific task. The same can’t be said of ML models, which are often solely the product of training and therefore can’t be decomposed into smaller parts.

Testing and evaluating the data sets that you use for training could be the first step in unraveling this problem.

Monitoring Data Sets in a Training Environment

ML testing is very different from testing application software because anyone performing checks on ML models will find that they’re attempting to test something that is probabilistic as opposed to deterministic. An otherwise perfect model could occasionally make mistakes and still be considered the best possible model that someone could develop. Engineers working on a spreadsheet or database program wouldn’t be able to tolerate even the slightest rounding errors, but it’s at least somewhat acceptable to find the occasional flaw in the output of a program that processes data by way of learned responses. The level of variance will differ somewhat depending on the tasks that a particular model is being trained to accomplish, but it may always be there regardless.

As a result, it’s important to at least examine the initial data that’s being used to train ML models. If this data doesn’t accurately represent the kind of information that a real-world environment would thrust onto a model, then said model couldn’t ever hope to perform adequately when such input is finally given. Decent input specifications will help to ensure that the model comes away with a somewhat accurate representation of natural variability in whatever industry it’s performing a study in.

Pure performance measurements can come from essentially any test set, but data scientists will normally want to specify the hyperparameters of their model to provide a clear metric by which to judge performance while taking said measurements. Those who consistently use one model over another solely for its performance on a particular test set may end up fitting test sets to models to find something that performs exactly as they want it to.

Those who are working with smaller data sets will need to find some way to evaluate them in spite of their diminutive size.

Managing a Smaller Set of Data Safely

Those working with particularly large data sets have typically gone with 60-20-20 or 80-10-10 splits. This has helped to strike a decent balance between the competing needs of reducing potential bias while also ensuring that the simulations run fast enough to be repeated several times over.

Those working with a smaller data set might find that it simply isn’t representative enough, but for whatever reason it isn’t possible to increase the amount of information put into the test set. Cross-validation might be the best option for those who find themselves in this sort of situation. This is normally used by those in the applied ML field to compare and select models since it’s relatively easy to understand.

K-fold cross-validation algorithms are often used to estimate the skill of a particular ML model on new data irrespective of the size of the data in question. No matter what method you decide to try, though, your team needs to keep the concepts of testing and validation data separate when training your ML model. When you square these off in a training data vs. test data free-for-all, the results should come out something like this:

  • Test sets are essentially examples that are only ever used to judge the performance of a classifier that’s been completely specified.
  • Validation sets are deployed when data scientists are tuning the parameters of a classifier. You might start using a validation set to find the total number of hidden units that exist in a predefined neural network.
  • Training sets are used exclusively for learning. Many experts will define these as sets that are designed to fit the parameters of the initial classifier.

Segmenting testing, validation and training sets might not seem natural to those who are used to relying on one long inclusive data set in order to ensure that their ML models work in any scenario. Nevertheless, it’s vital to have them separated as much as possible. Test data management should always be part of your QA workflows. On top of this, it’s important to keep an eye on how a model responds as it learns from the data even if it does appear that accuracy increases over time. This is because there are several high-quality insights an operator can derive from the learning process.

Taking a Closer Look at Weights During the Training Process

An ideal model will enjoy lower losses and a higher degree of accuracy over time, which is often more than enough to please the data scientists that develop them. However, you can learn more by taking a close look at what areas are receiving the heaviest weights during training. A buggy piece of code could produce outcomes where different potential choices aren’t given different weights. Alternatively, it could be that they’re not really stacked against one another at all. In these cases, the overall results might end up looking realistic when they’re actually errant. Finding bugs in this way is especially important in a world where ML agents are being used to debug conventional software applications.

Taking a closer look at the weights themselves can help specialists to discover these problems before a model ever makes its way out into the wild. Debugging ML models as though they were application software will never work simply because so many aspects of their neural networks come from exclusively learned behaviors that aren’t possible to decompose into something that could be mapped on a flowchart. However, it should be possible to detect certain types of problems by paying close attention to these weights.

Developing any piece of software takes quite a bit of time, and the fact that ML models have to be trained means that they’ll often take even longer. Give yourself enough lead time and you should find that your testing, validation and training sets split evenly into different neat packages that make the process much simpler.

My elaborate study notes on reinforcement learning

I will not tell you why, but all of a sudden I was in need of writing an article series on Reinforcement Learning. Though I am also a beginner in reinforcement learning field. Everything I knew was what I learned from one online lecture conducted in a lazy tone in my college. However in the process of learning reinforcement learning, I found a line which could connect the two dots, one is reinforcement learning and the other is my studying field. That is why I made up my mind to make an article series on reinforcement learning seriously.

To be a bit more concrete, I imagine that technologies in our world could be enhanced by a combination of reinforcement learning and virtual reality. That means companies like Toyota or VW might come to invest on visual effect or video game companies more seriously in the future. And I have been actually struggling with how to train deep learning with cgi, which might bridge the virtual world and the real world.

As I am also a beginner in reinforcement learning, this article series would a kind of study note for me. But as I have been doing in my former articles, I prefer exhaustive but intuitive explanations on AI algorithms, thus I will do my best to make my series as instructive and effective as existing tutorial on reinforcement learning.

This article is going to be composed of the following contents.

In this article I would like to share what I have learned about RL, and I hope you could get some hints of learning this fascinating field. In case you have any comments or advice on my “study note,” leaving a comment or contacting me via email would be appreciated.

Coffee Shop Location Predictor

As part of this article, we will explore the main steps involved in predicting the best location for a coffee shop in Vancouver. We will also take into consideration that the coffee shop is near a transit station, and has no Starbucks near it. Well, while at it, let us also add an extra feature where we make sure the crime in the area is lower.

Introduction

In this article, we will highlight the main steps involved to predict a location for a coffee shop in Vancouver. We also want to make sure that the coffee shop is near a transit station, and has no Starbucks near it. As an added feature, we will make sure that the crime concentration in the area is low, and the entire program should be implemented in Python. So let’s walk through the steps.

Steps Required

  • Get crime history for the last two years
  • Get locations of all transit stations and Starbucks in Vancouver
  • Check all the transit stations that do not have any Starbucks near them
  • Get all the data regarding crimes near the filtered transit stations
  • Create a grid of all possible coordinates around the transit station
  • Check crime around each created coordinate and display the top 5 locations.

Gathering Data

This covers the first two steps required to get data from the internet, both manually and automatically.

Getting all Crime History

We can get crime history for the past 14 years in Vancouver from here. This data is in raw crime.csv format, so we have to process it and filter out useless data. We then write this processed information on the crime_processed.csv file.

Note: There are 530,653 records of crime in this file

In this program, we will just use the type and coordinate of the crime. There are many crime types, but we have classified them into three major categories namely;

Theft (red), Break and Enter (orange) and Mischief (green)

These all crimes can be plotted on Graph as displayed below.

This may seem very congested and full, so let’s see a closeup image for future references.

Getting Locations of all Rapid Transit Stations

We can get the coordinates of all Transit Stations in Vancouver from here. This dataset has all coordinates of rapid transit stations in three transit lines in Vancouver. There are a total of 23 of them in Vancouver, we can then use it for further processing.

Getting Locations of all Starbucks

The Starbucks data is present here, we can scrape it easily and get the locations of all the Starbucks in Vancouver. We just need the Starbucks that is near transit stations, so we’ll filter out the rest. There are a total 24 Starbucks in Vancouver, and 10 of them are near Transit Stations.

Note: Other than the coordinates of Transit Stations and Starbucks, we also need coordinates and type of the crime.

Transit Stations with no Starbucks

As we have all the data required, now moving to the next step. We need to get to the transit Station locations that have no Starbucks near them. For that we can create an area of particular radius around each Transit Station. Then check all Starbucks locations with respect to them, whether they are within that area or not.

If none of the Starbucks are within that particular Transit Station’s area, we can append it to a list. At the end, we have a list of all Transit locations with no Starbucks near them. There are a total of 6 Transit Stations with no Starbucks near them.

Crime near Transit Stations

Now lets filter out all crime records and get just what we are interested in, which means the crime near Transit stations. For that we will plot an area of specific radius around each of them to see the crimes. These are more than 110,000 crime records.

Crime near located Transit Stations

Now that we have all the Transit Stations that don’t have any Starbucks near them and also the crime near all Transit Stations. So, let’s use this information and get crime near the located Transit Stations. These are about 44,000 crime records.

This may seem correct at first glance, but the points are overlapping due to abundance, so we can create different lists of crimes based on their types.

Theft

Break and Enter

Mischief

Generating all possible coordinates

Now finally, we have all the prerequisites and let’s get to the main task at hand, predicting the best coordinate for the coffee shop.

There may be many approaches to solve this problem, but the one I used in this program is that I will create a grid of all possible locations (coordinates) in the area of 1 km radius around each located transit station.

Initially I generated 1 coordinate for every m, this resulted in 1000,000 coordinates in every km. This is a huge number, and for the 6 located Transit stations, it becomes 6 Million. It may not seem much at first glance because computers can handle such data in a few seconds.

But for location prediction we need to compare each coordinate with crime coordinates. As the algorithm has to check for ~7,000 Thefts, ~19,000 Break ins, and ~17,000 Mischiefs around each generated coordinate. Computing this would want the program to process an estimate of 432.4 Billion times. This sort of execution takes many hours on normal computers (sometimes days).

The solution to this is to create a coordinate for each 10 m area, this results about 10,000 coordinate per km. For the above mentioned number of crimes, the estimated processes will be several Billions. That would significantly reduce the time, but is still not less.

To control this, we can remove the duplicate values in crime coordinates and those which are too close to each other ~1m. Doing so, we are left with just 816 Thefts, 2,654 Break ins, and 8,234 Mischiefs around each generated coordinate.
The precision will not be affected much but the time and computational resources required will be reduced a lot.

 

Checking Crime near Generated coordinates

Now that we have all the locations, we will start some processing on it and check each coordinate against some constraints. That are respectively;

  1. Filter out Coordinates having Theft near 1 km
    We get 122,000 coordinates with no Thefts (Below merged 1000 to 1)
  2. Filter out Coordinates having Break Ins near 200m
    We get 8000 coordinates with no Thefts (Below merged 1000 to 1)
  3. Filter out Coordinates having Mischief near 200m
    We get 6000 coordinates with no Thefts (Below merged 1000 to 1)
    Now that we have 6 Coordinates of best locations that have passed through all the constraints, we will order them.To order them, we will check their distance from the nearest transit location. The nearest will be on top of the list as the best possible location, then the second and so on. The generated List is;

    1. -123.0419406741792, 49.24824259252004
    2. -123.05887151659479, 49.24327221040713
    3. -123.05287151659476, 49.24327221040713
    4. -123.04994067417924, 49.239242592520064
    5. -123.0419406741792, 49.239242592520064
    6. -123.0409406741792, 49.239242592520064

How can MindTrades help?

MindTrades Consulting Services, a leading marketing agency provides in-depth analysis and insights for the global IT sector including leading data integration brands such as Diyotta. From Cloud Migration, Big Data, Digital Transformation, Agile Deliver, Cyber Security, to Analytics- Mind trades provides published breakthrough ideas, and prompt content delivery. For more information, refer to mindtrades.com.

Code

https://github.com/Mindtrades-Consulting/Coffee-Shop-Location-Predictor

 

Rethinking linear algebra part two: ellipsoids in data science

*This is the fourth article of my article series “Illustrative introductions on dimension reduction.”

1 Our expedition of eigenvectors still continues

This article is still going to be about eigenvectors and PCA, and this article still will not cover LDA (linear discriminant analysis). Hereby I would like you to have more organic links of the data science ideas with eigenvectors.

In the second article, we have covered the following points:

  • You can visualize linear transformations with matrices by calculating displacement vectors, and they usually look like vectors swirling.
  • Diagonalization is finding a direction in which the displacement vectors do not swirl, and that is equal to finding new axis/basis where you can describe its linear transformations more straightforwardly. But we have to consider diagonalizability of the matrices.
  • In linear dimension reduction such as PCA or LDA, we mainly use types of matrices called positive definite or positive semidefinite matrices.

In the last article we have seen the following points:

  • PCA is an algorithm of calculating orthogonal axes along which data “swell” the most.
  • PCA is equivalent to calculating a new orthonormal basis for the data where the covariance between components is zero.
  • You can reduced the dimension of the data in the new coordinate system by ignoring the axes corresponding to small eigenvalues.
  • Covariance matrices enable linear transformation of rotation and expansion and contraction of vectors.

I emphasized that the axes are more important than the surface of the high dimensional ellipsoids, but in this article let’s focus more on the surface of ellipsoids, or I would rather say general quadratic curves. After also seeing how to draw ellipsoids on data, you would see the following points about PCA or eigenvectors.

  • Covariance matrices are real symmetric matrices, and also they are positive semidefinite. That means you can always diagonalize covariance matrices, and their eigenvalues are all equal or greater than 0.
  • PCA is equivalent to finding axes of quadratic curves in which gradients are biggest. The values of quadratic curves increases the most in those directions, and that means the directions describe great deal of information of data distribution.
  • Intuitively dimension reduction by PCA is equal to fitting a high dimensional ellipsoid on data and cutting off the axes corresponding to small eigenvalues.

Even if you already understand PCA to some extent, I hope this article provides you with deeper insight into PCA, and at least after reading this article, I think you would be more or less able to visually control eigenvectors and ellipsoids with the Numpy and Maplotlib libraries.

*Let me first introduce some mathematical facts and how I denote them throughout this article in advance. If you are allergic to mathematics, take it easy or please go back to my former articles.

  • Any quadratic curves can be denoted as \boldsymbol{x}^T A\boldsymbol{x} + 2\boldsymbol{b}^T\boldsymbol{x} + s = 0, where \boldsymbol{x}\in \mathbb{R}^D , A \in \mathbb{R}^{D\times D} \boldsymbol{b}\in \mathbb{R}^D s\in \mathbb{R}.
  • When I want to clarify dimensions of variables of quadratic curves, I denote parameters as A_D, b_D.
  • If a matrix A is a real symmetric matrix, there exist a rotation matrix U such that U^T A U = \Lambda, where \Lambda = diag(\lambda_1, \dots, \lambda_D) and U = (\boldsymbol{u}_1, \dots , \boldsymbol{u}_D). \boldsymbol{u}_1, \dots , \boldsymbol{u}_D are eigenvectors corresponding to \lambda_1, \dots, \lambda_D respectively.
  • PCA corresponds to a case of diagonalizing A where A is a covariance matrix of certain data. When I want to clarify that A is a covariance matrix, I denote it as A=\Sigma.
  • Importantly covariance matrices \Sigma are positive semidefinite and real symmetric, which means you can always diagonalize \Sigma and any of their engenvalues cannot be lower than 0.

*In the last article, I denoted the covariance of data as S, based on Pattern Recognition and Machine Learning by C. M. Bishop.

*Sooner or later you are going to see that I am explaining basically the same ideas from different points of view, using the topic of PCA. However I believe they are all important when you learn linear algebra for data science of machine learning. Even you have not learnt linear algebra or if you have to teach linear algebra, I recommend you to first take a review on the idea of diagonalization, like the second article. And you should be conscious that, in the context of machine learning or data science, only a very limited type of matrices are important, which I have been explaining throughout this article.

2 Rotation or projection?

In this section I am going to talk about basic stuff found in most textbooks on linear algebra. In the last article, I mentioned that if A is a real symmetric matrix, you can diagonalize A with a rotation matrix U = (\boldsymbol{u}_1 \: \cdots \: \boldsymbol{u}_D), such that U^{-1}AU = U^{T}AU =\Lambda, where \Lambda = diag(\lambda_{1}, \dots , \lambda_{D}). I also explained that PCA is a case where A=\Sigma, that is, A is the covariance matrix of certain data. \Sigma is known to be positive semidefinite and real symmetric. Thus you can always diagonalize \Sigma and any of their engenvalues cannot be lower than 0.

I think we first need to clarify the difference of rotation and projection. In order to visualize the ideas, let’s consider a case of D=3. Assume that you have got an orthonormal rotation matrix U = (\boldsymbol{u}_1 \: \boldsymbol{u}_2 \: \boldsymbol{u}_3) which diagonalizes A. In the last article I said diagonalization is equivalent to finding new orthogonal axes formed by eigenvectors, and in the case of this section you got new orthonoramal basis (\boldsymbol{u}_1, \boldsymbol{u}_2, \boldsymbol{u}_3) which are in red in the figure below. Projecting a point \boldsymbol{x} = (x, y, z) on the new orthonormal basis is simple: you just have to multiply \boldsymbol{x} with U^T. Let U^T \boldsymbol{x} be (x', y', z')^T, and then \left( \begin{array}{c} x' \\ y' \\ z' \end{array} \right) = U^T\boldsymbol{x} = \left( \begin{array}{c} \boldsymbol{u}_1^{T}\boldsymbol{x} \\ \boldsymbol{u}_2^{T}\boldsymbol{x} \\ \boldsymbol{u}_3^{T}\boldsymbol{x} \end{array} \right). You can see x', y', z' are \boldsymbol{x} projected on \boldsymbol{u}_1, \boldsymbol{u}_2, \boldsymbol{u}_3 respectively, and the left side of the figure below shows the idea. When you replace the orginal orthonormal basis (\boldsymbol{e}_1, \boldsymbol{e}_2, \boldsymbol{e}_3) with (\boldsymbol{u}_1, \boldsymbol{u}_2, \boldsymbol{u}_3) as in the right side of the figure below, you can comprehend the projection as a rotation from (x, y, z) to (x', y', z') by a rotation matrix U^T.

Next, let’s see what rotation is. In case of rotation, you should imagine that you rotate the point \boldsymbol{x} in the same coordinate system, rather than projecting to other coordinate system. You can rotate \boldsymbol{x} by multiplying it with U. This rotation looks like the figure below.

In the initial position, the edges of the cube are aligned with the three orthogonal black axes (\boldsymbol{e}_1,  \boldsymbol{e}_2 , \boldsymbol{e}_3), with one corner of the cube located at the origin point of those axes. The purple dot denotes the corner of the cube directly opposite the origin corner. The cube is rotated in three dimensions, with the origin corner staying fixed in place. After the rotation with a pivot at the origin, the edges of the cube are now aligned with a new set of orthogonal axes (\boldsymbol{u}_1,  \boldsymbol{u}_2 , \boldsymbol{u}_3), shown in red. You might understand that more clearly with an equation: U\boldsymbol{x} = (\boldsymbol{u}_1 \: \boldsymbol{u}_2 \: \boldsymbol{u}_3) \left( \begin{array}{c} x \\ y \\ z \end{array} \right) = x\boldsymbol{u}_1 + y\boldsymbol{u}_2 + z\boldsymbol{u}_3. In short this rotation means you keep relative position of \boldsymbol{x}, I mean its coordinates (x, y, z), in the new orthonormal basis. In this article, let me call this a “cube rotation.”

The discussion above can be generalized to spaces with dimensions higher than 3. When U \in \mathbb{R}^{D \times D} is an orthonormal matrix and a vector \boldsymbol{x} \in \mathbb{R}^D, you can project \boldsymbol{x} to \boldsymbol{x}' = U^T \boldsymbol{x}or rotate it to \boldsymbol{x}'' = U \boldsymbol{x}, where \boldsymbol{x}' = (x_{1}', \dots, x_{D}')^T and \boldsymbol{x}'' = (x_{1}'', \dots, x_{D}'')^T. In other words \boldsymbol{x} = U \boldsymbol{x}', which means you can rotate back \boldsymbol{x}' to the original point \boldsymbol{x} with the rotation matrix U.

I think you at least saw that rotation and projection are basically the same, and that is only a matter of how you look at the coordinate systems. But I would say the idea of projection is more important through out this article.

Let’s consider a function f(\boldsymbol{x}; A) = \boldsymbol{x}^T A \boldsymbol{x} = (\boldsymbol{x}, A \boldsymbol{x}), where A\in \mathbb{R}^{D\times D} is a real symmetric matrix. The distribution of f(\boldsymbol{x}; A) is quadratic curves whose center point covers the origin, and it is known that you can express this distribution in a much simpler way using eigenvectors. When you project this function on eigenvectors of A, that is when you substitute U \boldsymbol{x}' for \boldsymbol{x}, you get f = (\boldsymbol{x}, A \boldsymbol{x}) =(U \boldsymbol{x}', AU \boldsymbol{x}') = (\boldsymbol{x}')^T U^TAU \boldsymbol{x}' = (\boldsymbol{x}')^T \Lambda \boldsymbol{x}' = \lambda_1 ({x'}_1)^2 + \cdots + \lambda_D ({x'}_D)^2. You can always diagonalize real symmetric matrices, so the formula implies that the shapes of quadratic curves largely depend on eigenvectors. We are going to see this in detail in the next section.

*(\boldsymbol{x}, \boldsymbol{y}) denotes an inner product of \boldsymbol{x} and \boldsymbol{y}.

*We are going to see details of the shapes of quadratic “curves” or “functions” in the next section.

To be exact, you cannot naively multiply U or U^T for rotation. Let’s take a part of data I showed in the last article as an example. In the figure below, I projected data on the basis (\boldsymbol{u}_1,  \boldsymbol{u}_2 , \boldsymbol{u}_3).

You might have noticed that you cannot do a “cube rotation” in this case. If you make the coordinate system (\boldsymbol{u}_1, \boldsymbol{u}_2, \boldsymbol{u}_3) with your left hand, like you might have done in science classes in school to learn Fleming’s rule, you would soon realize that the coordinate systems in the figure above do not match. You need to flip the direction of one axis to match them.

Mathematically, you have to consider the determinant of the rotation matrix U. You can do a “cube rotation” when det(U)=1, and in the case above det(U) was -1, and you needed to flip one axis to make the determinant 1. In the example in the figure below, you can match the basis. This also can be generalized to higher dimensions, but that is also beyond the scope of this article series. If you are really interested, you should prepare some coffee and snacks and textbooks on linear algebra, and some weekends.

When you want to make general ellipsoids in a 3d space on Matplotlib, you can take advantage of rotation matrices. You first make a simple ellipsoid symmetric about xyz axis using polar coordinates, and you can rotate the whole ellipsoid with rotation matrices. I made some simple modules for drawing ellipsoid. If you put in a rotation matrix which diagonalize the covariance matrix of data and a list of three radiuses \sqrt{\lambda_1}, \sqrt{\lambda_2}, \sqrt{\lambda_3}, you can rotate the original ellipsoid so that it fits the data well.

3 Types of quadratic curves.

*This article might look like a mathematical writing, but I would say this is more about computer science. Please tolerate some inaccuracy in terms of mathematics. I gave priority to visualizing necessary mathematical ideas in my article series. If you are not sure about details, please let me know.

In linear dimension reduction, or at least in this article series you mainly have to consider ellipsoids. However ellipsoids are just one type of quadratic curves. In the last article, I mentioned that when the center of a D dimensional ellipsoid is the origin point of a normal coordinate system, the formula of the surface of the ellipsoid is as follows: (\boldsymbol{x}, A\boldsymbol{x})=1, where A satisfies certain conditions. To be concrete, when (\boldsymbol{x}, A\boldsymbol{x})=1 is the surface of a ellipsoid, A has to be diagonalizable and positive definite.

*Real symmetric matrices are diagonalizable, and positive definite matrices have only positive eigenvalues. Covariance matrices \Sigma, whose displacement vectors I visualized in the last two articles, are known to be symmetric real matrices and positive semi-defintie. However, the surface of an ellipsoid which fit the data is \boldsymbol{x}^T \Sigma ^{-1} \boldsymbol{x} = const., not \boldsymbol{x}^T \Sigma \boldsymbol{x} = const..

*You have to keep it in mind that \boldsymbol{x} are all deviations.

*You do not have to think too much about what the “semi” of the term “positive semi-definite” means fow now.

As you could imagine, this is just one simple case of richer variety of graphs. Let’s consider a 3-dimensional space. Any quadratic curves in this space can be denoted as ax^2 + by^2 + cz^2 + dxy + eyz + fxz + px + qy + rz + s = 0, where at least one of a, b, c, d, e, f, p, q, r, s is not 0.  Let \boldsymbol{x} be (x, y, z)^T, then the quadratic curves can be simply denoted with a 3\times 3 matrix A and a 3-dimensional vector \boldsymbol{b} as follows: \boldsymbol{x}^T A\boldsymbol{x} + 2\boldsymbol{b}^T\boldsymbol{x} + s = 0, where A = \left( \begin{array}{ccc} a & \frac{d}{2} & \frac{f}{2} \\ \frac{d}{2} & b & \frac{e}{2} \\ \frac{f}{2} & \frac{e}{2} & c \end{array} \right), \boldsymbol{b} = \left( \begin{array}{c} \frac{p}{2} \\ \frac{q}{2} \\ \frac{r}{2} \end{array} \right). General quadratic curves are roughly classified into the 9 types below.

You can shift these quadratic curves so that their center points come to the origin, without rotation, and the resulting curves are as follows. The curves can be all denoted as \boldsymbol{x}^T A\boldsymbol{x}.

As you can see, A is a real symmetric matrix. As I have mentioned repeatedly, when all the elements of a D \times D symmetric matrix A are real values and its eigen values are \lambda_{i} (i=1, \dots , D), there exist orthogonal/orthonormal matrices U such that U^{-1}AU = \Lambda, where \Lambda = diag(\lambda_{1}, \dots , \lambda_{D}). Hence, you can diagonalize the A = \left( \begin{array}{ccc} a & \frac{d}{2} & \frac{f}{2} \\ \frac{d}{2} & b & \frac{e}{2} \\ \frac{f}{2} & \frac{e}{2} & c \end{array} \right) with an orthogonal matrix U. Let U be an orthogonal matrix such that U^T A U = \left( \begin{array}{ccc} \alpha  & 0 & 0 \\ 0 & \beta & 0 \\ 0 & 0 & \gamma \end{array} \right) =\left( \begin{array}{ccc} \lambda_1  & 0 & 0 \\ 0 & \lambda_2 & 0 \\ 0 & 0 & \lambda_3 \end{array} \right). After you apply rotation by U to the curves (a)” ~ (i)”, those curves are symmetrically placed about the xyz axes, and their center points still cross the origin. The resulting curves look like below. Or rather I should say you projected (a)’ ~ (i)’ on their eigenvectors.

In this article mainly (a)” , (g)”, (h)”, and (i)” are important. General equations for the curves is as follows

  • (a)”: \frac{x^2}{l^2} + \frac{y^2}{m^2} + \frac{z^2}{n^2} = 1
  • (g)”: z = \frac{x^2}{l^2} + \frac{y^2}{m^2}
  • (h)”: z = \frac{x^2}{l^2} - \frac{y^2}{m^2}
  • (i)”: z = \frac{x^2}{l^2}

, where l, m, n \in \mathbb{R}^+.

Even if this section has been puzzling to you, you just have to keep one point in your mind: we have been discussing general quadratic curves, but in PCA, you only need to consider a case where A is a covariance matrix, that is A=\Sigma. PCA corresponds to the case where you shift and rotate the curve (a) into (a)”. Subtracting the mean of data from each point of data corresponds to shifting quadratic curve (a) to (a)’. Calculating eigenvectors of A corresponds to calculating a rotation matrix U such that the curve (a)’ comes to (a)” after applying the rotation, or projecting curves on eigenvectors of \Sigma. Importantly we are only discussing the covariance of certain data, not the distribution of the data itself.

*Just in case you are interested in a little more mathematical sides: it is known that if you rotate all the points \boldsymbol{x} on the curve \boldsymbol{x}^T A\boldsymbol{x} + 2\boldsymbol{b}^T\boldsymbol{x} + s = 0 with the rotation matrix P, those points \boldsymbol{x} are mapped into a new quadratic curve \alpha x^2 + \beta y^2 + \gamma z^2 + \lambda x + \mu y + \nu z + \rho = 0. That means the rotation of the original quadratic curve with P (or rather rotating axes) enables getting rid of the terms xy, yz, zx. Also it is known that when \alpha ' \neq 0, with proper translations and rotations, the quadratic curve \alpha x^2 + \beta y^2 + \gamma z^2 + \lambda x + \mu y + \nu z + \rho = 0 can be mapped into one of the types of quadratic curves in the figure below, depending on coefficients of the original quadratic curve. And the discussion so far can be generalized to higher dimensional spaces, but that is beyond the scope of this article series. Please consult decent textbooks on linear algebra around you for further details.

4 Eigenvectors are gradients and sometimes variances.

In the second section I explained that you can express quadratic functions f(\boldsymbol{x}; A) = \boldsymbol{x}^T A \boldsymbol{x} in a very simple way by projecting \boldsymbol{x} on eigenvectors of A.

You can comprehend what I have explained in another way: eigenvectors, to be exact eigenvectors of real symmetric matrices A, are gradients. And in case of PCA, I mean when A=\Sigma eigenvalues are also variances. Before explaining what that means, let me explain a little of the totally common facts on mathematics. If you have variables \boldsymbol{x}\in \mathbb{R}^D, I think you can comprehend functions f(\boldysmbol{x}) in two ways. One is a normal “functions” f(\boldsymbol{x}), and the others are “curves” f(\boldsymbol{x}) = const.. “Functions” get an input \boldsymbol{x} and gives out an output f(\boldsymbol{x}), just as well as normal functions you would imagine. “Curves” are rather sets of \boldsymbol{x} \in \mathbb{R}^D such that f(\boldsymbol{x}) = const..

*Please assume that the terms “functions” and “curves” are my original words. I use them just in case I fail to use functions and curves properly.

The quadratic curves in the figure above are all “curves” in my term, which can be denoted as f(\boldsymbol{x}; A_3, \boldsymbol{b}_3)=const or f(\boldsymbol{x}; A_3)=const. However if you replace z of (g)”, (h)”, and (i)” with f, you can interpret the “curves” as “functions” which are denoted as f(\boldsymbol{x}; A_2). This might sounds too obvious to you, and my point is you can visualize how values of “functions” change only when the inputs are 2 dimensional.

When a symmetric 2\times 2 real matrices A_2 have two eigenvalues \lambda_1, \lambda_2, the distribution of quadratic curves can be roughly classified to the following three types.

  • (g): Both \lambda_1 and \lambda_2 are positive or negative.
  • (h): Either of \lambda_1 or \lambda_2 is positive and the other is negative.
  • (i): Either of \lambda_1 or \lambda_2 is 0 and the other is not.

The equations of (g)” , (h)”, and (i)” correspond to each type of f=(\boldsymbol{x}; A_2), and thier curves look like the three graphs below.

And in fact, when start from the origin and go in the direction of an eigenvector \boldsymbol{u}_i, \lambda_i is the gradient of the direction. You can see that more clearly when you restrict the distribution of f=(\boldsymbol{x}; A_2) to a unit circle. Like in the figure below, in case \lambda_1 = 7, \lambda_2 = 3, which is classified to (g), the distribution looks like the left side, and if you restrict the distribution in the unit circle, the distribution looks like a bowl like the middle and the right side. When you move in the direction of \boldsymbol{u}_1, you can climb the bowl as as high as \lambda_1, in \boldsymbol{u}_2 as high as \lambda_2.

Also in case of (h), the same facts hold. But in this case, you can also descend the curve.

*You might have seen the curve above in the context of optimization with stochastic gradient descent. The origin of the curve above is a notorious saddle point, where gradients are all 0 in any directions but not a local maximum or minimum. Points can be stuck in this point during optimization.

Especially in case of PCA, A is a covariance matrix, thus A=\Sigma. Eigenvalues of \Sigma are all equal to or greater than 0. And it is known that in this case \lambda_i is the variance of data projected on its corresponding eigenvector \boldsymbol{u}_i (i=0, \dots , D). Hence, if you project f(\boldsymbol{x}; \Sigma), quadratic curves formed by a covariance matrix \Sigma, on eigenvectors of \Sigma, you get f(\boldsymbol{x}; \Sigma) = ({x'}_1 \: \dots \: {x'}_D) (\lambda_1 {x'}_1 \: \dots \: \lambda_D {x'}_D)^t =\lambda_1 ({x'}_1)^2 + \cdots + \lambda_D ({x'}_D)^2.  This shows that you can re-weight ({x'}_1 \: \dots \: {x'}_D), the coordinates of data projected projected on eigenvectors of A, with \lambda_1, \dots, \lambda_D, which are variances ({x'}_1 \: \dots \: {x'}_D). As I mentioned in an example of data of exam scores in the last article, the bigger a variance \lambda_i is, the more the feature described by \boldsymbol{u}_i vary from sample to sample. In other words, you can ignore eigenvectors corresponding to small eigenvalues.

That is a great hint why principal components corresponding to large eigenvectors contain much information of the data distribution. And you can also interpret PCA as a “climbing” a bowl of f(\boldsymbol{x}; A_D), as I have visualized in the case of (g) type curve in the figure above.

*But as I have repeatedly mentioned, ellipsoid which fit data well isf(\boldsymbol{x}; \Sigma ^{-1}) =(\boldsymbol{x}')^T diag(\frac{1}{\lambda_1}, \dots, \frac{1}{\lambda_D})\boldsymbol{x}' = \frac{({x'}_{1})^2}{\lambda_1} + \cdots + \frac{({x'}_{D})^2}{\lambda_D} = const..

*You have to be careful that even if you slice a type (h) curve f(\boldsymbol{x}; A_D) with a place z=const. the resulting cross section does not fit the original data well because the equation of the cross section is \lambda_1 ({x'}_1)^2 + \cdots + \lambda_D ({x'}_D)^2 = const. The figure below is an example of slicing the same f(\boldsymbol{x}; A_2) as the one above with z=1, and the resulting cross section.

As we have seen, \lambda_i, the eigenvalues of the covariance matrix of data are variances or data when projected on it eigenvectors. At the same time, when you fit an ellipsoid on the data, \sqrt{\lambda_i} is the radius of the ellipsoid corresponding to \boldsymbol{u}_i. Thus ignoring data projected on eigenvectors corresponding to small eigenvalues is equivalent to cutting of the axes of the ellipsoid with small radiusses.

I have explained PCA in three different ways over three articles.

  • The second article: I focused on what kind of linear transformations convariance matrices \Sigma enable, by visualizing displacement vectors. And those vectors look like swirling and extending into directions of eigenvectors of \Sigma.
  • The third article: We directly found directions where certain data distribution “swell” the most, to find that data swell the most in directions of eigenvectors.
  • In this article, we have seen PCA corresponds to only one case of quadratic functions, where the matrix A is a covariance matrix. When you go in the directions of eigenvectors corresponding to big eigenvalues, the quadratic function increases the most. Also that means data samples have bigger variances when projected on the eigenvectors. Thus you can cut off eigenvectors corresponding to small eigenvectors because they retain little information about data, and that is equivalent to fitting an ellipsoid on data and cutting off axes with small radiuses.

*Let A be a covariance matrix, and you can diagonalize it with an orthogonal matrix U as follow: U^{T}AU = \Lambda, where \Lambda = diag(\lambda_1, \dots, \lambda_D). Thus A = U \Lambda U^{T}. U is a rotation, and multiplying a \boldsymbol{x} with \Lambda means you multiply each eigenvalue to each element of \boldsymbol{x}. At the end U^T enables the reverse rotation.

If you get data like the left side of the figure below, most explanation on PCA would just fit an oval on this data distribution. However after reading this articles series so far, you would have learned to see PCA from different viewpoints like at the right side of the figure below.

 

5 Ellipsoids in Gaussian distributions.

I have explained that if the covariance of a data distribution is \boldsymbol{\Sigma}, the ellipsoid which fits the distribution the best is \bigl((\boldsymbol{x} - \boldsymbol{\mu}), \boldsymbol{\Sigma}^{-1}(\boldsymbol{x} - \boldsymbol{\mu})\bigr) = 1. You might have seen the part \bigl((\boldsymbol{x} - \boldsymbol{\mu}), \boldsymbol{\Sigma}^{-1}(\boldsymbol{x} - \boldsymbol{\mu})\bigr) = (\boldsymbol{x} - \boldsymbol{\mu}) \boldsymbol{\Sigma}^{-1}(\boldsymbol{x} - \boldsymbol{\mu}) somewhere else. It is the exponent of general Gaussian distributions: \mathcal{N}(\boldsymbol{x} | \boldsymbol{\mu}, \boldsymbol{\Sigma}) = \frac{1}{(2\pi)^{D/2}} \frac{1}{|\boldsymbol{\Sigma}|} exp\{ -\frac{1}{2}(\boldsymbol{x} - \boldsymbol{\mu}) \boldsymbol{\Sigma}^{-1}(\boldsymbol{x} - \boldsymbol{\mu}) \}.  It is known that the eigenvalues of \Sigma ^{-1} are \frac{1}{\lambda_1}, \dots, \frac{1}{\lambda_D}, and eigenvectors corresponding to each eigenvalue are also \boldsymbol{u}_1, \dots, \boldsymbol{u}_D respectively. Hence just as well as what we have seen, if you project (\boldsymbol{x} - \boldsymbol{\mu}) on each eigenvector of \Sigma ^{-1}, we can convert the exponent of the Gaussian distribution.

Let -\frac{1}{2}(\boldsymbol{x} - \boldsymbol{\mu}) \boldsymbol{\Sigma}^{-1}(\boldsymbol{x} - \boldsymbol{\mu}) be \boldsymbol{y} and U ^{-1} \boldsymbol{y}= U^{T} \boldsymbol{y} be \boldsymbol{y}', where U=(\boldsymbol{u}_1 \: \dots \: \boldsymbol{u}_D). Just as we have seen, (\boldsymbol{x} - \boldsymbol{\mu}) \boldsymbol{\Sigma}^{-1}(\boldsymbol{x} - \boldsymbol{\mu}) =\boldsymbol{y}^T\Sigma^{-1} \boldsymbol{y} =(U\boldsymbol{y}')^T \Sigma^{-1} U\boldsymbol{y}' =((\boldsymbol{y}')^T U^T \Sigma^{-1} U\boldsymbol{y}' = (\boldsymbol{y}')^T diag(\frac{1}{\lambda_1}, \dots, \frac{1}{\lambda_D}) \boldsymbol{y}' = \frac{({y'}_{1})^2}{\lambda_1} + \cdots + \frac{({y'}_{D})^2}{\lambda_D}. Hence \mathcal{N}(\boldsymbol{x} | \boldsymbol{\mu}, \boldsymbol{\Sigma}) = \frac{1}{(2\pi)^{D/2}} \frac{1}{|\boldsymbol{\Sigma}|} exp\{ -\frac{1}{2}(\boldsymbol{y}) \boldsymbol{\Sigma}^{-1}(\boldsymbol{y}) \} =  \frac{1}{(2\pi)^{D/2}} \frac{1}{|\boldsymbol{\Sigma}|} exp\{ -\frac{1}{2}(\frac{({y'}_{1})^2}{\lambda_1} + \cdots + \frac{({y'}_{D})^2}{\lambda_D} ) \} =\frac{1}{(2\pi)^{1/2}} \frac{1}{|\boldsymbol{\Sigma}|} exp\biggl( -\frac{1}{2} \frac{({y'}_{1})^2}{\lambda_1} \biggl) \cdots \frac{1}{(2\pi)^{1/2}} \frac{1}{|\boldsymbol{\Sigma}|} exp\biggl( -\frac{1}{2}\frac{({y'}_{D})^2}{\lambda_D} \biggl).

*To be mathematically exact about changing variants of normal distributions, you have to consider for example Jacobian matrices.

This results above demonstrate that, by projecting data on the eigenvectors of its covariance matrix, you can factorize the original multi-dimensional Gaussian distribution into a product of Gaussian distributions which are irrelevant to each other. However, at the same time, that is the potential limit of approximating data with PCA. This idea is going to be more important when you think about more probabilistic ways to handle PCA, which is more robust to lack of data.

I have explained PCA over 3 articles from various viewpoints. If you have been patient enough to read my article series, I think you have gained some deeper insight into not only PCA, but also linear algebra, and that should be helpful when you learn or teach data science. I hope my codes also help you. In fact these are not the only topics about PCA. There are a lot of important PCA-like algorithms.

In fact our expedition of ellipsoids, or PCA still continues, just as Star Wars series still continues. Especially if I have to explain an algorithm named probabilistic PCA, I need to explain the “Bayesian world” of machine learning. Most machine learning algorithms covered by major introductory textbooks tend to be too deterministic and dependent on the size of data. Many of those algorithms have another “parallel world,” where you can handle inaccuracy in better ways. I hope I can also write about them, and I might prepare another trilogy for such PCA. But I will not disappoint you, like “The Phantom Menace.”

Appendix: making a model of a bunch of grape with ellipsoid berries.

If you can control quadratic curves, reshaping and rotating them, you can make a model of a grape of olive bunch on Matplotlib. I made a program of making a model of a bunch of berries on Matplotlib using the module to draw ellipsoids which I introduced earlier. You can check the codes in this page.

*I have no idea how many people on this earth are in need of making such models.

I made some modules so that you can see the grape bunch from several angles. This might look very simple to you, but the locations of berries are organized carefully so that it looks like they are placed around a stem and that the berries are not too close to each other.

 

The programming code I created for this article is completly available here.

[Refereces]

[1]C. M. Bishop, “Pattern Recognition and Machine Learning,” (2006), Springer, pp. 78-83, 559-577

[2]「理工系新課程 線形代数 基礎から応用まで」, 培風館、(2017)

[3]「これなら分かる 最適化数学 基礎原理から計算手法まで」, 金谷健一著、共立出版, (2019), pp. 17-49

[4]「これなら分かる 応用数学教室 最小二乗法からウェーブレットまで」, 金谷健一著、共立出版, (2019), pp.165-208

[5] 「サボテンパイソン 」
https://sabopy.com/

 

Moderne Business Intelligence in der Microsoft Azure Cloud

Google, Amazon und Microsoft sind die drei großen Player im Bereich Cloud Computing. Die Cloud kommt für nahezu alle möglichen Anwendungsszenarien infrage, beispielsweise dem Hosting von Unternehmenssoftware, Web-Anwendungen sowie Applikationen für mobile Endgeräte. Neben diesen Klassikern spielt die Cloud jedoch auch für Internet of Things, Blockchain oder Künstliche Intelligenz eine wichtige Rolle als Enabler. In diesem Artikel beleuchten wir den Cloud-Anbieter Microsoft Azure mit Blick auf die Möglichkeiten des Aufbaues eines modernen Business Intelligence oder Data Platform für Unternehmen.

Eine Frage der Architektur

Bei der Konzeptionierung der Architektur stellen sich viele Fragen:

  • Welche Datenbank wird für das Data Warehouse genutzt?
  • Wie sollten ETL-Pipelines erstellt und orchestriert werden?
  • Welches BI-Reporting-Tool soll zum Einsatz kommen?
  • Müssen Daten in nahezu Echtzeit bereitgestellt werden?
  • Soll Self-Service-BI zum Einsatz kommen?
  • … und viele weitere Fragen.

1 Die Referenzmodelle für Business Intelligence Architekturen von Microsoft Azure

Die vielen Dienste von Microsoft Azure erlauben unzählige Einsatzmöglichkeiten und sind selbst für Cloud-Experten nur schwer in aller Vollständigkeit zu überblicken.  Microsoft schlägt daher verschiedene Referenzmodelle für Datenplattformen oder Business Intelligence Systeme mit unterschiedlichen Ausrichtungen vor. Einige davon wollen wir in diesem Artikel kurz besprechen und diskutieren.

1a Automatisierte Enterprise BI-Instanz

Diese Referenzarchitektur für automatisierte und eher klassische BI veranschaulicht die Vorgehensweise für inkrementelles Laden in einer ELT-Pipeline mit dem Tool Data Factory. Data Factory ist der Cloud-Nachfolger des on-premise ETL-Tools SSIS (SQL Server Integration Services) und dient nicht nur zur Erstellung der Pipelines, sondern auch zur Orchestrierung (Trigger-/Zeitplan der automatisierten Ausführung und Fehler-Behandlung). Über Pipelines in Data Factory werden die jeweils neuesten OLTP-Daten inkrementell aus einer lokalen SQL Server-Datenbank (on-premise) in Azure Synapse geladen, die Transaktionsdaten dann in ein tabellarisches Modell für die Analyse transformiert, dazu wird MS Azure Analysis Services (früher SSAS on-premis) verwendet. Als Tool für die Visualisierung der Daten wird von Microsoft hier und in allen anderen Referenzmodellen MS PowerBI vorgeschlagen. MS Azure Active Directory verbindet die Tools on Azure über einheitliche User im Active Directory Verzeichnis in der Azure-Cloud.

https://docs.microsoft.com/en-us/azure/architecture/reference-architectures/data/enterprise-bi-adfQuelle:

Einige Diskussionspunkte zur BI-Referenzarchitektur von MS Azure

Der von Microsoft vorgeschlagenen Referenzarchitektur zu folgen kann eine gute Idee sein, ist jedoch tatsächlich nur als Vorschlag – eher noch als Kaufvorschlag – zu betrachten. Denn Unternehmens-BI ist hochgradig individuell und Bedarf einiger Diskussion vor der Festlegung der Architektur.

Azure Data Factory als ETL-Tool

Azure Data Factory wird in dieser Referenzarchitektur als ETL-Tool vorgeschlagen. In der Tat ist dieses sehr mächtig und rein über Mausklicks bedienbar. Darüber hinaus bietet es die Möglichkeit z. B. über Python oder Powershell orchestriert und pipeline-modelliert zu werden. Der Clue für diese Referenzarchitektur ist der Hinweis auf die On-Premise-Datenquellen. Sollte zuvor SSIS eingesetzt werden sollen, können die SSIS-Packages zu Data Factory migriert werden.

Die Auswahl der Datenbanken

Der Vorteil dieser Referenzarchitektur ist ohne Zweifel die gute Aufstellung der Architektur im Hinblick auf vielseitige Einsatzmöglichkeiten, so werden externe Daten (in der Annahme, dass diese un- oder semi-strukturiert vorliegen) zuerst in den Azure Blob Storage oder in den auf dem Blob Storage beruhenden Azure Data Lake zwischen gespeichert, bevor sie via Data Factory in eine für Azure Synapse taugliche Struktur transformiert werden können. Möglicherweise könnte auf den Blob Storage jedoch auch gut verzichtet werden, solange nur Daten aus bekannten, strukturierten Datenbanken der Vorsysteme verarbeitet werden. Als Staging-Layer und für Datenhistorisierung sind der Azure Blob Storage oder der Azure Data Lake jedoch gute Möglichkeiten, da pro Dateneinheit besonders preisgünstig.

Azure Synapse ist eine mächtige Datenbank mindestens auf Augenhöhe mit zeilen- und spaltenorientierten, verteilten In-Memory-Datenbanken wie Amazon Redshift, Google BigQuery oder SAP Hana. Azure Synapse bietet viele etablierte Funktionen eines modernen Data Warehouses und jährlich neue Funktionen, die zuerst als Preview veröffentlicht werden, beispielsweise der Einsatz von Machine Learning direkt auf der Datenbank.

Zur Diskussion steht jedoch, ob diese Funktionen und die hohe Geschwindigkeit (bei richtiger Nutzung) von Azure Synapse die vergleichsweise hohen Kosten rechtfertigen. Alternativ können MySQL-/MariaDB oder auch PostgreSQL-Datenbanken bei MS Azure eingesetzt werden. Diese sind jedoch mit Vorsicht zu nutzen bzw. erst unter genauer Abwägung einzusetzen, da sie nicht vollständig von Azure Data Factory in der Pipeline-Gestaltung unterstützt werden. Ein guter Kompromiss kann der Einsatz von Azure SQL Database sein, der eigentliche Nachfolger der on-premise Lösung MS SQL Server. MS Azure Snypase bleibt dabei jedoch tatsächlich die Referenz, denn diese Datenbank wurde speziell für den Einsatz als Data Warehouse entwickelt.

Zentrale Cube-Generierung durch Azure Analysis Services

Zur weiteren Diskussion stehen könnte MS Azure Analysis Sevice als Cube-Engine. Diese Cube-Engine, die ursprünglich on-premise als SQL Server Analysis Service (SSAS) bekannt war, nun als Analysis Service in der Azure Cloud verfügbar ist, beruhte früher noch als SSAS auf der Sprache MDX (Multi-Dimensional Expressions), eine stark an SQL angelehnte Sprache zum Anlegen von schnellen Berechnungsformeln für Kennzahlen im Cube-Datenmodellen, die grundlegendes Verständnis für multidimensionale Abfragen mit Tupeln und Sets voraussetzt. Heute wird statt MDX die Sprache DAX (Data Analysis Expression) verwendet, die eher an Excel-Formeln erinnert (diesen aber keinesfalls entspricht), sie ist umfangreicher als MDX, jedoch für den abitionierten Anwender leichter verständlich und daher für Self-Service-BI geeignet.

Punkt der Diskussion ist, dass der Cube über den Analysis-Service selbst keine Möglichkeiten eine Self-Service-BI nicht ermöglicht, da die Bearbeitung des Cubes mit DAX nur über spezielle Entwicklungsumgebungen möglich ist (z. B. Visual Studio). MS Power BI selbst ist ebenfalls eine Instanz des Analysis Service, denn im Kern von Power BI steckt dieselbe Engine auf Basis von DAX. Power BI bietet dazu eine nutzerfreundliche UI und direkt mit mausklickbaren Elementen Daten zu analysieren und Kennzahlen mit DAX anzulegen oder zu bearbeiten. Wird im Unternehmen absehbar mit Power BI als alleiniges Analyse-Werkzeug gearbeitet, ist eine separate vorgeschaltete Instanz des Azure Analysis Services nicht notwendig. Der zur Abwägung stehende Vorteil des Analysis Service ist die Nutzung des Cubes in Microsoft Excel durch die User über Power Pivot. Dies wiederum ist eine eigene Form des sehr flexiblen Self-Service-BIs.

1b Enterprise Data Warehouse-Architektur

Eine weitere Referenz-Architektur von Microsoft auf Azure ist jene für den Einsatz als Data Warehouse, bei der Microsoft Azure Synapse den dominanten Part von der Datenintegration über die Datenspeicherung und Vor-Analyse übernimmt.https://docs.microsoft.com/en-us/azure/architecture/solution-ideas/articles/enterprise-data-warehouseQuelle: 

Diskussionspunkte zum Referenzmodell der Enterprise Data Warehouse Architecture

Auch diese Referenzarchitektur ist nur für bestimmte Einsatzzwecke in dieser Form sinnvoll.

Azure Synapse als ETL-Tool

Im Unterschied zum vorherigen Referenzmodell wird hier statt auf Azure Data Factory auf Azure Synapse als ETL-Tool gesetzt. Azure Synapse hat die Datenintegrationsfunktionalitäten teilweise von Azure Data Factory geerbt, wenn gleich Data Factory heute noch als das mächtigere ETL-Tool gilt. Azure Synapse entfernt sich weiter von der alten SSIS-Logik und bietet auch keine Integration von SSIS-Paketen an, zudem sind einige Anbindungen zwischen Data Factory und Synapse unterschiedlich.

Auswahl der Datenbanken

Auch in dieser Referenzarchitektur kommt der Azure Blob Storage als Zwischenspeicher bzw. Staging-Layer zum Einsatz, jedoch im Mantel des Azure Data Lakes, der den reinen Speicher um eine Benutzerebene erweitert und die Verwaltung des Speichers vereinfacht. Als Staging-Layer oder zur Datenhistorisierung ist der Blob Storage eine kosteneffiziente Methode, darf dennoch über individuelle Betrachtung in der Notwendigkeit diskutiert werden.

Azure Synapse erscheint in dieser Referenzarchitektur als die sinnvolle Lösung, da nicht nur die Pipelines von Synapse, sondern auch die SQL-Engine sowie die Spark-Engine (über Python-Notebooks) für die Anwendung von Machine Learning (z. B. für Recommender-Systeme) eingesetzt werden können. Hier spielt Azure Synpase die Möglichkeiten als Kern einer modernen, intelligentisierbaren Data Warehouse Architektur voll aus.

Azure Analysis Service

Auch hier wird der Azure Analysis Service als Cube-generierende Maschinerie von Microsoft vorgeschlagen. Hier gilt das zuvor gesagte: Für den reinen Einsatz mit Power BI ist der Analysis Service unnötig, sollen Nutzer jedoch in MS Excel komplexe, vorgerechnete Analysen durchführen können, dann zahlt sich der Analysis Service aus.

Azure Cosmos DB

Die Azure Cosmos DB ist am nächsten vergleichbar mit der MongoDB Atlas (die Cloud-Version der eigentlich on-premise zu hostenden MongoDB). Es ist eine NoSQL-Datenbank, die über Datendokumente im JSON-File-Format auch besonders große Datenmengen in sehr hoher Geschwindigkeit abfragen kann. Sie gilt als die zurzeit schnellste Datenbank in Sachen Lesezugriff und spielt dabei alle Vorteile aus, wenn es um die massenweise Bereitstellung von Daten in andere Applikationen geht. Unternehmen, die ihren Kunden mobile Anwendungen bereitstellen, die Millionen parallele Datenzugriffe benötigen, setzen auf Cosmos DB.

1c Referenzarchitektur für Realtime-Analytics

Die Referenzarchitektur von Microsoft Azure für Realtime-Analytics wird die Referenzarchitektur für Enterprise Data Warehousing ergänzt um die Aufnahme von Data Streaming.

Diskussionspunkte zum Referenzmodell für Realtime-Analytics

Diese Referenzarchitektur ist nur für Einsatzszenarios sinnvoll, in denen Data Streaming eine zentrale Rolle spielt. Bei Data Streaming handelt es sich, vereinfacht gesagt, um viele kleine, ereignis-getriggerte inkrementelle Datenlade-Vorgänge bzw. -Bedarfe (Events), die dadurch nahezu in Echtzeit ausgeführt werden können. Dies kann über Webshops und mobile Anwendungen von hoher Bedeutung sein, wenn z. B. Angebote für Kunden hochgrade-individualisiert angezeigt werden sollen oder wenn Marktdaten angezeigt und mit ihnen interagiert werden sollen (z. B. Trading von Wertpapieren). Streaming-Tools bündeln eben solche Events (bzw. deren Datenhäppchen) in Data-Streaming-Kanäle (Partitionen), die dann von vielen Diensten (Consumergruppen / Receiver) aufgegriffen werden können. Data Streaming ist insbesondere auch dann ein notwendiges Setup, wenn ein Unternehmen über eine Microservices-Architektur verfügt, in der viele kleine Dienste (meistens als Docker-Container) als dezentrale Gesamtstruktur dienen. Jeder Dienst kann über Apache Kafka als Sender- und/oder Empfänger in Erscheinung treten. Der Azure Event-Hub dient dazu, die Zwischenspeicherung und Verwaltung der Datenströme von den Event-Sendern in den Azure Blob Storage bzw. Data Lake oder in Azure Synapse zu laden und dort weiter zu reichen oder für tiefere Analysen zu speichern.

Azure Eventhub ArchitectureQuelle: https://docs.microsoft.com/de-de/azure/event-hubs/event-hubs-about

Für die Datenverarbeitung in nahezu Realtime sind der Azure Data Lake und Azure Synapse derzeitig relativ alternativlos. Günstigere Datenbank-Instanzen von MariaDB/MySQL, PostgreSQL oder auch die Azure SQL Database wären hier ein Bottleneck.

2 Fazit zu den Referenzarchitekturen

Die Referenzarchitekturen sind exakt als das zu verstehen: Als Referenz. Keinesfalls sollte diese Architektur unreflektiert für ein Unternehmen übernommen werden, sondern vorher in Einklang mit der Datenstrategie gebracht werden, dabei sollten mindestens diese Fragen geklärt werden:

  • Welche Datenquellen sind vorhanden und werden zukünftig absehbar vorhanden sein?
  • Welche Anwendungsfälle (Use Cases) habe ich für die Business Intelligence bzw. Datenplattform?
  • Über welche finanziellen und fachlichen Ressourcen darf verfügt werden?

Darüber hinaus sollten sich die Architekten bewusst sein, dass, anders als noch in der trägeren On-Premise-Welt, die Could-Dienste schnelllebig sind. So sah die Referenzarchitektur 2019/2020 noch etwas anders aus, in der Databricks on Azure als System für Advanced Analytics inkludiert wurde, heute scheint diese Position im Referenzmodell komplett durch Azure Synapse ersetzt worden zu sein.

Azure Reference Architecture BI Databrikcs 2019

Azure Reference Architecture – with Databricks, old image source: https://docs.microsoft.com/en-us/azure/architecture/solution-ideas/articles/modern-data-warehouse

Hinweis zu den Kosten und der Administration

Die Kosten für Cloud Computing statt für IT-Infrastruktur On-Premise sind ein zweischneidiges Schwert. Der günstige Einstieg in de Azure Cloud ist möglich, jedoch bedingt ein kosteneffizienter Betrieb viel Know-How im Umgang mit den Diensten und Konfigurationsmöglichkeiten der Azure Cloud oder des jeweiligen alternativen Anbieters. Beispielsweise können über Azure Data Factory Datenbanken über Pipelines automatisiert hochskaliert und nach nur Minuten wieder runterskaliert werden. Nur wer diese dynamischen Skaliermöglichkeiten nutzt, arbeitet effizient in der Cloud.

Ferner sind Kosten nur schwer einschätzbar, da diese mehr noch von der Nutzung (Datenmenge, CPU, RAM) als von der zeitlichen Nutzung (Lifetime) abhängig sind. Preisrechner ermöglichen zumindest eine Kosteneinschätzung: https://azure.com/e/96162a623bda4911bb8f631e317affc6

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.

The Role Data Plays in Customer Relationship Management

Image Source: Pixabay

The longevity of your business is dependent on your customer relationships. The depth of your customer relationships is connected to how well they’re managed. How well you work your customer relationships relies on the data you collect about them, like buying behaviors, values, needs, and lifestyle choices.

In addition to collecting quality customer data, organizing and effectively analyzing this data is vital to creating content, products, services, and anything else that resonates with your current and potential customers. Building an accurate customer journey and successfully using data in customer relationship management results in retaining customers and acquiring new ones to help drive more sales.

How is data used to manage customer relationships and navigate your customer’s journey with your business? Let’s first examine the difference between business analytics and data science and their respective roles in the effective use of data. We’ll then touch on the role data plays in creating your customer journey map and the best ways to use data to educate your CRM team.

Business Analytics vs. Data Science: What’s the Difference?

Business analytics and data science both play integral roles in the collection and usage of data. Knowing the difference between business analytics and data science makes building and maintaining customer relationships more productive. When you see the difference between data science and business analytics, you can make informed decisions about marketing techniques, sales funnels, software use, and other operational choices using your CRM team’s data.

What is business analytics?

Business analytics is the process of collecting data on overall processes, software, and other products and services, understanding it, and using it to make better business decisions. Data mining strategies and predictive analytics are among the tools and techniques used to execute the above actions.

Business analysts are adept in:

  • Assessing and organizing raw data.
  • Analyzing data about how to help a business improve.
  • Forecasting and identifying patterns and sequences.
  • Data visualization and conceptualizing business “big pictures.”
  • Overall information optimization.
  • Working with stakeholders to help them understand data.

Business analytics differs from data science in that it’s primarily used to establish how customer, software, system, tool, and technique data influence business growth. It transforms information into actionable steps that incite progress within a company and connection with current and potential customers.

What is data science?

Data science analyzes the collection process, the most streamlined and efficient ways to process data, and the most effective ways to communicate complex information to an analyst or company leader responsible for making critical business decisions. Data science takes advantage of emerging technologies like artificial intelligence, algorithms, and machine learning systems.

Data scientists are adept in:

  • Evaluating specific questions and customer inquiries to develop data-driven strategies.
  • Managing and analyzing critical information with the help of advanced technology.
  • Detecting useful statistical patterns.
  • Cleaning or “scrubbing” data.
  • Making data easier to understand through efficient organization.
  • Understanding how to leverage algorithms.

Data science differs from business analytics in that its primary focus is on collecting useful data and understanding different ways to best process and implement the collected data. Data science isn’t necessarily concerned with choosing the best ways to implement the lessons learned from data collection. Instead, it focuses on clearly communicating what the data means and listing implementation strategies, and leaving the decision up to business analysts and company leaders.

The Role Data Plays in Creating a Strong Customer Journey

According to Lucidspark, “A customer journey map is a diagram that illustrates how your customers interact with your company and engage with your products, website, and/or services.” It gives you a holistic view of a customer’s life-cycle with your business, from how they’re introduced to your brand, retained long enough to make a purchase, and nurtured into a long-term customer relationship.

The collection of customer data allows you to honestly know your audience and target them with personalized sales and marketing campaigns. It’s essential to understand how to collect data and interpret and implement it to create personal relationships with customers that result in loyalty and retention.

Data’s role in creating a robust customer journey map includes:

  • Tracking why individual visitors don’t become customers.
  • Identifying gaps in user experience.
  • Understanding why people connect with your brand the way they do.
  • Identifying similarities your long-term customers have.
  • Identifying similarities new visitors have.
  • Highlighting what messaging resonates most with your customers.
  • Identifying marketing channels responsible for the most conversions.
  • Pinpointing the best ways to communicate with your customers.
  • Showing which digital platforms they make the most use of.
  • Highlighting specific pain points, challenges, and problems common among your customers.

Your customer journey map gives specific details about your customers that you can use to construct an accurate representation of how they’d experience your brand. The more detailed the data, the more precise the customer journey. You can accurately map out:

  • What problem or pain points do they have?
  • Precisely what would bring them to researching a solution?
  • How they’d choose your product as the solution?
  • How they’d choose your brand to purchase that product?
  • How do they make purchases in general?
  • How they’d potentially purchase your product?
  • How they’d receive your product and experience it?
  • How they’d ultimately become a loyal customer?

The Best Ways to Use Data to Inform Your CRM Team

How can you use data to inform your customer relationship management team?

Using data effectively to inform your CRM team starts with functional CRM software. A CRM software can help seamlessly establish a relationship with customers by ensuring all the right information is collected, stored, and grouped correctly. The organizational structure a CRM software offers makes it easier for your CRM team to leverage collected data and shift strategies to accommodate customer needs and values.

CRM software is only as efficient as your team members are. Each team member plays an integral role in analytics and understands human behavior that drives data collection. Practical data analysis can inform your CRM team and help them with things like:

  • Tailoring your social media content.
  • Tracking spending habits and purchasing patterns.
  • Catering website structure towards increased customer satisfaction.
  • Boosting organic traffic.
  • Identifying what data to collect and how to manage it.
  • Establishing goals for your marketing efforts.
  • Understanding the most efficient communication channels for your customers.
  • Identifying what lifestyle behaviors could influence them completing a purchase with your business.
  • Exploring paid advertising avenues.
  • Segmenting your customer base.
  • Constructing ads for digital platforms.
  • Furthering your business’ online presence.
  • Personalizing customer experiences with your brand through specific written content and visual media.
  • Converting visitors to paying customers through sales techniques.

The ultimate goal for data collection and CRM software is customer acquisition and retention. Your CRM team can also use data to engage with customers consistently, streamline marketing funnels, and improve profitability with better products and services. They’re responsible for finding out what specific data is essential to collect, how it relates to moving your business forward, how you can turn the data into actionable strategies.

Other ways data collection informs your CRM team and helps shape overall business strategy include:

  • Bettering customer resolution strategies and implementing simple systems for addressing customer issues.
  • Choosing the most effective marketing media, brand colors, and overall business aesthetic.
  • Generating personalized purchase recommendations and suggestions and automating how they’re sent to customers.
  • Identifying opportunities for customer retention and gaps in acquisition techniques.
  • Achieving a deeper understanding of the lifestyle your ideal customer lives.
  • Improving your consumer database with a clean, simple, concise organizational structure.

You Can Maneuver Your Customer Journey Through Effective Use of Data in CRM

Data shows your CRM team how your customers are interacting with the brand and experiencing each stage of the buyer’s journey. Data can show you exactly who and what to focus on in building brand awareness. Tailor your messaging, aesthetics, events, engagement techniques, and marketing to your ideal customer’s behaviors.

By intentionally tracking essential customer data, you can implement the following potential solutions to maintain a healthy connection with each customer:

  • Changing your brand colors to those that evoke emotions specific to how you want visitors to experience your product or service.
  • Experimenting with different Call-to-action or CTA button colors and messaging.
  • Shifting media and image choices to those most popular with loyal customers.
  • Focusing solely on social media platforms most used by your target audience.
  • Using marketing messaging to speak directly to their current experiences.
  • Using the platforms your target audience gets their information from.
  • Establishing a preferred communication method.
  • Offering a variety of payment options that appreciate advanced technology.

Your CRM team can use data to make sales and marketing decisions that best align with company goals. Collecting and using customer relationship management data is the best practice for any business looking to define their customer’s journey with their brand clearly.