Here is a random assortment of notes I created to wrap up some of the remaining material I need to know. It’s “part 1” because I have another part coming up later.

Information Theory

This part, Chapter 2 from Cover and Thomas, is a bunch of definitions and straightforward theorems (i.e., those that follow directly from definitions):

  • Entropy: \(E(X) = -\sum_{x} p(x)\log_2 p(x) = -\mathbb{E}[\log_2 p(X)]\), where \(x\) is a realization of variable \(X\). It’s the amount of uncertainty inherent in a random variable. For a fixed variable \(X\) with some probability distribution that we can create, the entropy is highest if we make the distribution relatively uniform, and lowest if we make it “peaked.” In the extreme case, if we set \(Pr(X = 0) = 1\), then \(E(X) = 0\).

  • Mutual Information: \(I(X;Y) = E(X) - E(X|Y)\). It’s the decrease in entropy (upon obtaining the value of \(Y\)), for variable \(X\). Note that \(I(X;X) = E(X)\) since the second term will be zero. Alternatively, we represent it as

    \[I(X;Y) = \sum_x \sum_y p(x,y) \log_2 \left(\frac{p(x,y)}{p(x)p(y)}\right)\]

    Note that \(I(X;Y) = I(Y;X)\), so it does commute.

  • Relative Entropy (KL-divergence): \(D(p || q) = \sum_{x} p(x)\ln \left( \frac{p(x)}{q(x)} \right)\). This is a non-symmetric measure of the difference between distributions \(p\) and \(q\). We can also interpret it as the number of additional bits we will need to represent \(p\) if we are using the (inferior) approximation of \(q\). It is infinity if there exists an \(x\) such that \(p(x) > 0\) but \(q(x) = 0\).

All three of the above quantities are non-negative.

Another concept that plays a huge role in information theory is the following:

  • Jensen’s inequality: for a convex function \(f\), \(f(\mathbb{E}[X]) \le \mathbb{E}[f(X)]\). For a concave function, like the logarithm, we flip the sign (actually for logs, we can drop the equality case). I find it easiest to remember this rule by expanding out the equations for binary random variables. Let’s say they taken on values 0 and 1 with probability a half each. Then we have \(f(\mathbb{E}[X]) = f(.5 \times 0 + .5 \times 1)\) and \(\mathbb{E}[f(X)] = .5 \times f(0) + .5 \times f(1)\) and can directly relate this to the definition of convexity.

Based on the previous discussion, we can define and infer things like:

  • Joint entropy \(H(X,Y) = - \sum_x \sum_y p(x,y) \log_2 p(x,y) = H(X) + H(Y\mid X)\).

  • Conditional entropy, conditional KL divergence, conditional mutual information. For the sake of simplicity, I will not write all the rules here, but here is the one for conditional entropy: \(H(Y\mid X) = -\sum_x p(x) H(Y \mid X=x) = -\mathbb{E}_p [\log_2 p(Y\mid X)]\). Note that \(H(Y\mid X) \ne H(X\mid Y)\).

  • The chain rule for entropy, relative entropy, and mutual information. Unlike normal probability, these sum the components rather than multiply, which makes sense because all three cases involve logarithms. Again, I won’t write all the rules here, but will note that entropy is the easiest to relate to probability because we literally copy formulas from probability, but use sums instead of products. For the chain rule with mutual information, just pretend we don’t have \(Y\) and follow the probability convention (but sum up). Then stick the \(Y\)’s after the semicolon, but before the conditioning bar. For KL-divergence, it’s the same (split up the joint into a marginal and product, but do this for both distributions, then use two “D” terms.

  • A theorem: \(H(X) \le \log_2|\mathcal{X}|\), where \(\mathcal{X}\) represents the range of variable \(X\), and equality here holds if and only if \(X\) is a uniform random variable.

  • Also one thing that tricked me up the first time I saw it was this consequence of Jensen’s inequality:

    \[\sum_{x \in A} p(x) \log\left( \frac{q(x)}{p(x)}\right) \le \log \left( \sum_{x \in A} p(x) \frac{q(x)}{p(x)} \right)\]

    where \(A\) is the domain for \(p\). I am assuming this really means

    \[\mathbb{E}_p\left[\log \left(\frac{q(x)}{p(x)}\right)\right] \le \log \left( \mathbb{E}_p\left[ \frac{q(x)}{p(x)} \right] \right)\]

A final thought on this section: an alternative interpretation of entropy is that it is a lower bound on the average number of bits required to represent the random variable. It’s not “the minimum number of bits” because random variables take on different values with different probabilities, so we may wish to allocate more bits for the low probability events. And we also need to make it clear how we encode, so that we can compare different encodings. Example 1.1.2 from Cover and Thomas will clarify: here, we have eight horses, and they each win with some specified probability. If we wanted to encode the random variable \(H\) indicating the horse that won, we could use three bits in the standard way. But this is suboptimal if the distribution is \((1/2,1/4,1/8,1/16,1/64,1/64,1/64,1/64)\), like it is in the example, because we should allocate fewer digits to the higher probability horses, and more towards the ones that are less likely to win. It’s possible to encode \(H\) so that the average number of bits to represent it is two, which exactly matches the entropy.

Decision Trees

Decision trees are one of the simplest nontrivial classifiers1 that have strong performance in practical tasks. The hypothesis space is the set of trees. For each \(n\)-dimensional sample \(x\), we classify it by propagating \(x\) down the tree. At each node, we test an attribute \(x_i\), and depending on that value, send the sample left or right. Once we send it down the tree far enough, it will land in some “classifier” node that labels the class of that element.

Great, so how do we train such trees from labeled data \(\{(x^{(i)} = (x_1,x_2,\ldots,x_n)^{(i)},y^{(i)})\}_{i=1}^n\)? For that, we invoke some information theory criteria: we want to select the attribute to test that will result in the most amount of purity in the resulting trees, where purity is defined based on entropy. Formally, at each point of the tree, we have a set of data and a candidate set of attributes. We pick the attribute that maximizes the information gain of the data.

Let’s precisely define this for boolean decision trees. At a decision tree’s node, we have \(p\) positive and \(n\) negative samples. The entropy of the random variable describing the output is the entropy of a binary random variable with probability \(p/(p+n)\); to simplify the subsequent notation, denote this as \(B(p/(p+n))\). We define the gain of attribute \(A_k\) that splits the data into \(d\) subsets as follows:

\[Gain(A_k) = B\left(\frac{p}{p+n}\right) - \sum_{i=1}^d \left( \frac{p_k+n_k}{p+n}\right) B\left(\frac{p_k+n_k}{p+n}\right)\]

For each subset, we weigh its entropy probabilistically. Otherwise, you could think of a useless attribute that keeps the same proportion of positive and negative examples in each subset. Without the probability weighting, splitting on \(A_k\) would increase the entropy of the goal test on the data.

There are other impurity measures, such as the Gini impurity measure \(\sum_{k=1}^K p(x_k)(1-p(x_k))\) if the output takes on \(K\) realizations. This is not the same as the measure of income inequality! I think the “CART” category of decision trees uses the Gini measure, whereas the “C4.5” and “C5” trees use entropy to measure impurity, though I think the boundaries between those categories is a bit blurry. Misclassification error is not an appropriate measure because it – unlike Gini impurity and entropy – does not give higher weight to branches with purer solutions.

Here are some things to think about:

  • Trees can overfit, so what happens in most realistic algorithms is that we build the large tree first, then prune away nodes with only leaf descendants that do not contribute much to the information gain (e.g., using tests of statistical significance to see if the gain is significant enough). This is not the same as building a tree and deciding to prune away early. The classic example is the XOR data. If we have a lot of XOR data that we want to split, we will find that the information gain of both attributes is zero. We do not want to prune away early because the next step will involve splitting on the second part of the XOR, which splits the data perfectly.

  • In practice, information gain might not be a good value of the amount of information in an attribute, because there might be an attribute that maps each element to a unique value.

  • We may have missing data. A simple but bad strategy is to ignore all training data points that have missing data. An alternative is to “fill in” those values probabilistically based on the distribution of values of those variables in the other samples considered for a particular decision tree.

  • We may want to use decision trees for regression if the output is continuous-valued. One option is to use a decision tree normally up to a certain depth, and then after that, we fit (linear) regression on only those data points that manage to reach that particular leaf node, and only the subset of variable attributes yet to be tested.

    How would we train such a regression tree? HTF suggest a greedy algorithm (which also assumes continuous attributes, by the way): at each node, find the attribute and a split point that minimizes the sum of squared errors of the two resulting regions. HTF also assume that once we get to a region, we will approximate the samples with just one value, rather than doing a full-blown regression on it, which makes the problem a lot easier since the sum of squared errors criterion means we pick the mean of the elements considered at that node. To avoid overfitting, they suggest weakest link pruning. We iteratively pick the internal (non-leaf) node that, upon its removal (and subsequent collapsing of the tree) results in the smallest increase in the sum of squared errors criterion. This is pretty cool, and it’ similar to what Russell and Norvig describe.

Finally, here’s a rather interesting connection between boolean decision trees and propositional logic that I failed to realize at first: we can label various paths throughout the tree as \(Path_i\), and so the goal is expressed as:

\[Goal \iff (Path_1 \vee Path_2 \vee \cdots )\]

Thus, any function in propositional logic can be expressed as a decision tree!

Nearest Neighbor

This classifier is easy to describe: for each test point, we look at the \(k\) nearest points according to Euclidean (or other) distance matrices and classify the test point as the majority class among those \(k\). This is a problem in high dimensions, since the notion of “distance” as a measure of similarity becomes less reliable due to a combination of (1) noisy and irrelevant features, and (2) the rather intriguing fact that the higher we go in dimensions, the more likely it is our points are farther away from each other. As we increase the dimension of the unit hypercube with our fixed \(k\)-nearest neighbor classifier, we will need to traverse an extra amount for each dimension to reach the \(k\) nearest neighbors.

Let’s now restrict our focus to the 1-nearest-neighbor case. On the surface, this might seem to be unreliable, since we’re only using one closest point and it might overfit the data (see examples of plots showing 1-nearest neighbor versus 5-nearest neighbor). But a famous result called the Cover-Hart Theorem provides a different story, saying that the asymptotic error rate of the 1-nearest neighbor classifier is never more than twice the error of the Bayes’ classifier (according to HTE), where the Bayes’ classifier assigns \(\arg_y \max P(y\mid X=x)\). While it sounds nice, it assumes that new points have to exactly coincide with a point in the training data, which is true in the limit, but not true in general.

Here’s another interesting fact about nearest neighbors that I found surprising. Researchers used nearest neighbors to achieve the best performance (at that time) on the MNIST handwritten digit recognition problem. The digits themselves are points in \(\mathbb{R}^{256}\)-space. A classifier would have to work in high dimensional space and be invariant to rotations, scaling, etc. They way they did this was by defining manifolds in \(\mathbb{R}^{256}\)-space. For instance, there is a one-dimensional curve where points on that curve represent different rotated versions of the “3” digit2. Then there can be another curve representing a different three. One idea is to take the Euclidean distance of the two closest points \(p_1\) and \(p_2\) which lie on separate curves. Unfortunately, this may result in heavily rotated images being equivalent (the classic disaster: confusing a “6” with a “9”), so the ingenious solution is to use tangent lines. That’s the intuition: in reality, the “one-dimensional curves” would be manifolds taking into account additional invariance factors.

Having motivated nearest neighbors, let’s discuss some of its drawbacks. One problem is that it needs to store all the training instances, and for each new test point to classify, it needs to iterate through all of those to find the \(k\) closest neighbors. If \(O(n^2)\) time is unacceptable, then we can speed up the process of finding nearest neighbors with the following two strategies:

  • We can use \(k\)-d trees, or more accurately, \(n\)-d trees if our data is \(n\)-dimensional, so that we don’t confuse this with the \(k\) in the \(k\)-nearest neighbors. At each node, this tree will pick a dimension \(i\) and split the examples according to their median point so that all \(x_i\) such that \(x_i < m\) will go the left sub-tree, and the rest go to the right subtree. The dimensions are typically chosen based on the widest spread of values.

    Thus, if we are doing 1-nearest neighbor, for a given new point \(x\), we find its nearest neighbor by querying the \(k\)-d tree to see where it would be located (i.e., it’s like we are inserting it in the tree). We proceed until we hit a leaf, and declare that as the best node found given the current information. But we have to be careful. The nearest neighbor of \(x\) might not be in the same hyperplane after a split! We need to “backtrack” and then measure the distance between \(x\) and the hyperplanes at each step, to see if there are nearest neighbor candidates on the other side. Check the Wikipedia page for more details. They have a nice description and an animation.

    The downside with \(k\)-d trees is that with many dimensions, we will need to keep track of numerous subtrees that could potentially have “that nearest neighbor,” and we would iterate through the entire tree. To extend this algorithm for multiple neighbors, we use a list of nearest neighbor points.

  • We can use locality sensitive hashing, which hashes “similar” values in high dimensional spaces to the same hash buckets. Then, using only the elements remaining in that bucket, we can perform exact nearest neighbor via brute force comparisons. Since hash functions are hard to create, we can try \(M\) hash functions independently to get \(M\) buckets, then take the union of all those elements to arrive at the set which we will use for exact comparisons. Russell and Norvig seem to suggest that each of those \(M\) hash functions be a projection down to a line, and the buckets would be a line segment. I guess that makes sense.

    The downside with locality sensitive hashing is that it, unlike the use of \(k\)-d trees, is an approximate nearest neighbors search.

Nearest neighbors has an interesting tradeoff with perceptrons. Kernelized perceptrons learn similar to the way nearest neighbors learn, especially with Gaussian kernels that weigh a probability distribution about each point. In other words, distance-weighted nearest neighbors are kernelized perceptrons. Nearest neighbors, unlike plain (non-kernelized) perceptrons, can use fancy similarity functions, as exemplified by the handwritten digit recognition example.

HTE also emphasize the connection between nearest neighbors and least squares.

(Artificial) Neural Networks

Neural networks are a natural extension of the perceptron that I’ve written about in detail before, since perceptrons form the basic building blocks for each node. Like the perceptron (and regression, for that matter), we develop a classifier by updating weights. For neural networks, we use backpropagation to update the weights. At a high level, this means for each training instance, we “feed” it to the network so that it classifies it. Then, we propagate the “error” backwards through the network to update weights. The weight update for those connecting to the output layer is the same for that of logistic regression3, assuming we’re using the sigmoid nonlinear function. The real challenge comes when we compute weight updates for those connecting input or hidden layers to other hidden layers. But in fact, the gradient for the loss at inner nodes is the same as the computation for the gradient at the output layer, except we apply the chain rule multiple times. I’m not going to write the derivation here since it would take too much time; I just did it by hand.

Neural networks have an intriguing fact: provided that there are sufficiently many nodes and layers, they can represent any continuous function (of the input) with arbitrarily high accuracy. It needs multiple layers with non-linear activation functions at each node. Otherwise, if a NN just has an input layer directly connected to an output layer, it fails to learn even a simple XOR function.

There are many extensions to NNs. We could use recurrent NNs, convolutional NNs (popular for computer vision now), etc. We can use thresholding functions other than sigmoids, such as ReLUs, which avoid the “vanishing gradient” problem of sigmoids. Note that we focus on the problem of learning from a fixed structure, i.e., like parameter estimation for a graphical model with the nodes and edges fixed. Learning the structure is much more complicated.

Principal Components Analysis

Principal Components Analysis (PCA) is a way of mapping high dimensional data into a reduced dimensional space, where the reduction is a “best approximation” of the original data. Formally, if \(x_i \in \mathbb{R}^n\) but we really think they lie in \(\mathbb{R}^k\) where \(k \ll n\), then there is probably a process such that \(x_i = \Lambda z_i + \mu_i\) for \(z_i \in \mathbb{R}^k\) but \(\mu_i \in \mathbb{R}^n\) is some noise added.

Obviously, there are many advantages to dimensionality reduction, so the question is how we do this in a sound way. PCA will do this by iteratively “mapping” points to a line characterized by the vector which preserves as much variance in the data, not including vectors already chosen4. In other words, we’d like to project the data onto a subspace so that the variance is maximized. To do this, PCA uses an eigendecomposition, which can make it expensive, but it does not need Expectation-Maximization. (The dimensionality reduction technique that uses E-M is called “factor analysis.”)

It’s easiest to derive PCA in the two dimensional case with \(N\) data points \(\{(x_1,x_2)^{i}\}_{i=1}^N\) where the data have zero mean and each coordinate has unit variance. In the first step, we solve for the (unit) direction vector \(u\):

\[\max_u \sum_{i=1}^N (u^Tx^{(i)})^2 = \max_u \|Xu\|_2^2 = \max_u u^T(X^TX)u\]

where \(X\) is the matrix where each row is a training instance \(x^{(i)}\). Note that \(X^TX = \sum_{i=1}^N x^{(i)}(x^{(i)})^T\), and also, if the data are centered, then it is the sample covariance matrix.

In fact, this is a standard optimization problem, where we have a quadratic form \(z^TAz\) that we are maximizing w.r.t. \(z\) subject to the fact that \(\|z\|_2 = 1\). It is a well known fact that this problem is solved by finding the \(u\) that corresponds to the eigenvector of \(A = X^TX\) that has the largest eigenvalue. After all, \(X^TX\) is a symmetric matrix of reals, so its eigenvectors can be chosen to be of unit norm and orthogonal to each other.

Given \(u_1\), the best vector so far, we know that \(x_i = u_1 z_i + \mu_i\) is our “process”, where \(z_i\) is a scalar. Since \(u_1^Tu_1 = 1\) it follows that to project all the \(x_i\) points down to the one dimensional space characterized by \(u\), we do \(u_1^Tx_i\).

But normally we need more dimensions than that. How do we find the “best” set of vectors \(u_1,\ldots,u_k\) for that? We take those eigenvectors that had the largest \(k\) eigenvalues. These form the principal components of the data, and are mutually uncorrelated. (I’m not actually sure why this works – intuitively it does, but I don’t have a proof.) And when we need to project our data, we remember our “process” and add the new eigenvectors as columns of a matrix \(U\) so that \(x_i = Uz_i + \mu_i\), where \(z_i \in \mathbb{R}^k\), and \(k\) is the number of columns of \(U\). Again, \(U\) is orthogonal so ignoring the noise (which is deliberate, since it’s noise!) our projection is \(U^Tx_i\) for all \(x_i\) points.

We can find those eigenvectors by diagonalization or SVD of \(X^TX\). SVD would work since that’s a real, symmetric matrix, so the eigenvalues will be the same as the singular values, and we can thus rank them easily.

There is an alternative way we can derive PCA, using the “process” I explained earlier. We can define \(f(z_i) = Vz_i + \mu_i\) and use that as our approximation of \(x_i\). Thus, our objective would be to find

\[\min_{V} \sum_{i=1}^N \|x_i - f(z_i) \|_2^2 = \min_{V} \sum_{i=1}^N \|x_i - V(V^Tx_i) \|_2^2\]

where I just put the \((V^Tx_i)\) to represent the lower dimensional approximation data. To find \(U\), we can again resort to SVD: \(X = UDV^T\), where \(X\) is again the matrix with rows as training instances. Then the columns of \(V\) form the vectors of the principal components. (Sorry for the \(U\) and \(V\) confusing; Ng and HTE use different formulations.) Technically, we only take the first \(K\) columns from \(V\) if we want a set of \(K\) vectors for the projections, which I find is neat (if we want more, just add more columns!). Since \(XV = UD\), then \(UD\) consists of the projected points of \(x_i\), one for each row (and \(UD\) will usually have fewer columns than the full number of components of the \(x_i\)s). There’s a lot of matrix stuff going on here; draw this on a piece of paper to understand better.

HTE present an example of PCA using the Procrustes Transformation, but I don’t really understand how PCA relates to it. I guess because both involve rotations and scaling of the data?

  1. In fact, the ability to describe the classifier to lawyers means that companies can use these classifiers to “discriminate” without concern. What companies would have to do is explain the classifier and their rationale (e.g., if a person is in X category, we have to do Y due to previous data, etc.). 

  2. Admittedly, I am skeptical of how they can claim that a one-dimensional curve represents various rotated aspects of a digit, but if you buy that argument, then everything else follows from that. 

  3. Recall how we do a stochastic gradient update of a single weight \(w_j\) in logistic regression. For a given training instance, \((x,y)\), where \(x\) is \(N\)-dimensional and \(y\) is a scalar, we do

    \[\frac{\partial}{\partial w_i}(y-h_w(x))^2 = \frac{\partial}{\partial w_i}\left(y - \frac{1}{1 + e^{w^Tx}} \right)^2\]

    assuming we’re using the \(L_2\) loss function. Then we eventually get

    \[w_j \leftarrow w_j + \alpha (y-h_w(x))h_w(x)(1-h_w(x))x_i\]

    which uses the fact that the derivative of the logistic function is itself multiplied by the quantity “one minus itself.” 

  4. The easiest way to understand this is to look for figures that plot data along with vectors that indicate the PCA dimensions. Typically there will be two vectors chosen, incidating two “best directions” that capture the data.