By Mattyc

Why does regularization help reduce overfitting?



We've seen empirically that regularization helps reduce overfitting. That's encouraging but, unfortunately, it's not obvious why regularization helps! A standard story people tell to explain what's going on is along the following lines: smaller weights are, in some sense, lower complexity, and so provide a simpler and more powerful explanation for the data, and should thus be preferred. That's a pretty terse story, though, and contains several elements that perhaps seem dubious or mystifying. Let's unpack the story and examine it critically. To do that, let's suppose we have a simple data set for which we wish to build a model:




Implicitly, we're studying some real-world phenomenon here, with x and y representing real-world data. Our goal is to build a model which lets us predict y as a function of x. We could try using neural networks to build such a model, but I'm going to do something even simpler: I'll try to model y as a polynomial in x. I'm doing this instead of using neural nets because using polynomials will make things particularly transparent. Once we've understood the polynomial case, we'll translate to neural networks. Now, there are ten points in the graph above, which means we can find a unique 9th-order polynomial y=a0x9+a1x8++a9 which fits the data exactly. Here's the graph of that polynomial**I won't show the coefficients explicitly, although they are easy to find using a routine such as Numpy's polyfit. You can view the exact form of the polynomial in the source code for the graph if you're curious. It's the function p(x)defined starting on line 14 of the program which produces the graph.:




That provides an exact fit. But we can also get a good fit using the linear model y=2x:




Which of these is the better model? Which is more likely to be true? And which model is more likely to generalize well to other examples of the same underlying real-world phenomenon?

These are difficult questions. In fact, we can't determine with certainty the answer to any of the above questions, without much more information about the underlying real-world phenomenon. But let's consider two possibilities: (1) the 9th order polynomial is, in fact, the model which truly describes the real-world phenomenon, and the model will therefore generalize perfectly; (2) the correct model is y=2x, but there's a little additional noise due to, say, measurement error, and that's why the model isn't an exact fit.

It's not a priori possible to say which of these two possibilities is correct. (Or, indeed, if some third possibility holds). Logically, either could be true. And it's not a trivial difference. It's true that on the data provided there's only a small difference between the two models. But suppose we want to predict the value of ycorresponding to some large value of x, much larger than any shown on the graph above. If we try to do that there will be a dramatic difference between the predictions of the two models, as the 9th order polynomial model comes to be dominated by the x9term, while the linear model remains, well, linear.

One point of view is to say that in science we should go with the simpler explanation, unless compelled not to. When we find a simple model that seems to explain many data points we are tempted to shout "Eureka!" After all, it seems unlikely that a simple explanation should occur merely by coincidence. Rather, we suspect that the model must be expressing some underlying truth about the phenomenon. In the case at hand, the model y=2x+noise seems much simpler than y=a0x9+a1x8+. It would be surprising if that simplicity had occurred by chance, and so we suspect that y=2x+noise expresses some underlying truth. In this point of view, the 9th order model is really just learning the effects of local noise. And so while the 9th order model works perfectly for these particular data points, the model will fail to generalize to other data points, and the noisy linear model will have greater predictive power.

Let's see what this point of view means for neural networks. Suppose our network mostly has small weights, as will tend to happen in a regularized network. The smallness of the weights means that the behaviour of the network won't change too much if we change a few random inputs here and there. That makes it difficult for a regularized network to learn the effects of local noise in the data. Think of it as a way of making it so single pieces of evidence don't matter too much to the output of the network. Instead, a regularized network learns to respond to types of evidence which are seen often across the training set. By contrast, a network with large weights may change its behaviour quite a bit in response to small changes in the input. And so an unregularized network can use large weights to learn a complex model that carries a lot of information about the noise in the training data. In a nutshell, regularized networks are constrained to build relatively simple models based on patterns seen often in the training data, and are resistant to learning peculiarities of the noise in the training data. The hope is that this will force our networks to do real learning about the phenomenon at hand, and to generalize better from what they learn.

With that said, this idea of preferring simpler explanation should make you nervous. People sometimes refer to this idea as "Occam's Razor", and will zealously apply it as though it has the status of some general scientific principle. But, of course, it's not a general scientific principle. There is no a priori logical reason to prefer simple explanations over more complex explanations. Indeed, sometimes the more complex explanation turns out to be correct.

Let me describe two examples where more complex explanations have turned out to be correct. In the 1940s the physicist Marcel Schein announced the discovery of a new particle of nature. The company he worked for, General Electric, was ecstatic, and publicized the discovery widely. But the physicist Hans Bethe was skeptical. Bethe visited Schein, and looked at the plates showing the tracks of Schein's new particle. Schein showed Bethe plate after plate, but on each plate Bethe identified some problem that suggested the data should be discarded. Finally, Schein showed Bethe a plate that looked good. Bethe said it might just be a statistical fluke. Schein: "Yes, but the chance that this would be statistics, even according to your own formula, is one in five." Bethe: "But we have already looked at five plates." Finally, Schein said: "But on my plates, each one of the good plates, each one of the good pictures, you explain by a different theory, whereas I have one hypothesis that explains all the plates, that they are [the new particle]." Bethe replied: "The sole difference between your and my explanations is that yours is wrong and all of mine are right. Your single explanation is wrong, and all of my multiple explanations are right." Subsequent work confirmed that Nature agreed with Bethe, and Schein's particle is no more**The story is related by the physicist Richard Feynman in an interview with the historian Charles Weiner..

As a second example, in 1859 the astronomer Urbain Le Verrier observed that the orbit of the planet Mercury doesn't have quite the shape that Newton's theory of gravitation says it should have. It was a tiny, tiny deviation from Newton's theory, and several of the explanations proferred at the time boiled down to saying that Newton's theory was more or less right, but needed a tiny alteration. In 1916, Einstein showed that the deviation could be explained very well using his general theory of relativity, a theory radically different to Newtonian gravitation, and based on much more complex mathematics. Despite that additional complexity, today it's accepted that Einstein's explanation is correct, and Newtonian gravity, even in its modified forms, is wrong. This is in part because we now know that Einstein's theory explains many other phenomena which Newton's theory has difficulty with. Furthermore, and even more impressively, Einstein's theory accurately predicts several phenomena which aren't predicted by Newtonian gravity at all. But these impressive qualities weren't entirely obvious in the early days. If one had judged merely on the grounds of simplicity, then some modified form of Newton's theory would arguably have been more attractive.

There are three morals to draw from these stories. First, it can be quite a subtle business deciding which of two explanations is truly "simpler". Second, even if we can make such a judgment, simplicity is a guide that must be used with great caution! Third, the true test of a model is not simplicity, but rather how well it does in predicting new phenomena, in new regimes of behaviour.

With that said, and keeping the need for caution in mind, it's an empirical fact that regularized neural networks usually generalize better than unregularized networks. And so through the remainder of the book we will make frequent use of regularization. I've included the stories above merely to help convey why no-one has yet developed an entirely convincing theoretical explanation for why regularization helps networks generalize. Indeed, researchers continue to write papers where they try different approaches to regularization, compare them to see which works better, and attempt to understand why different approaches work better or worse. And so you can view regularization as something of a kludge. While it often helps, we don't have an entirely satisfactory systematic understanding of what's going on, merely incomplete heuristics and rules of thumb.

There's a deeper set of issues here, issues which go to the heart of science. It's the question of how we generalize. Regularization may give us a computational magic wand that helps our networks generalize better, but it doesn't give us a principled understanding of how generalization works, nor of what the best approach is**These issues go back to the problem of induction, famously discussed by the Scottish philosopher David Hume in "An Enquiry Concerning Human Understanding" (1748). The problem of induction has been given a modern machine learning form in the no-free lunch theorem (link) of David Wolpert and William Macready (1997)..

This is particularly galling because in everyday life, we humans generalize phenomenally well. Shown just a few images of an elephant a child will quickly learn to recognize other elephants. Of course, they may occasionally make mistakes, perhaps confusing a rhinoceros for an elephant, but in general this process works remarkably accurately. So we have a system - the human brain - with a huge number of free parameters. And after being shown just one or a few training images that system learns to generalize to other images. Our brains are, in some sense, regularizing amazingly well! How do we do it? At this point we don't know. I expect that in years to come we will develop more powerful techniques for regularization in artificial neural networks, techniques that will ultimately enable neural nets to generalize well even from small data sets.

In fact, our networks already generalize better than one might a priori expect. A network with 100 hidden neurons has nearly 80,000 parameters. We have only 50,000 images in our training data. It's like trying to fit an 80,000th degree polynomial to 50,000 data points. By all rights, our network should overfit terribly. And yet, as we saw earlier, such a network actually does a pretty good job generalizing. Why is that the case? It's not well understood. It has been conjectured**In Gradient-Based Learning Applied to Document Recognition, by Yann LeCun, Léon Bottou, Yoshua Bengio, and Patrick Haffner (1998). that "the dynamics of gradient descent learning in multilayer nets has a `self-regularization' effect". This is exceptionally fortunate, but it's also somewhat disquieting that we don't understand why it's the case. In the meantime, we will adopt the pragmatic approach and use regularization whenever we can. Our neural networks will be the better for it.

Let me conclude this section by returning to a detail which I left unexplained earlier: the fact that L2 regularization doesn'tconstrain the biases. Of course, it would be easy to modify the regularization procedure to regularize the biases. Empirically, doing this often doesn't change the results very much, so to some extent it's merely a convention whether to regularize the biases or not. However, it's worth noting that having a large bias doesn't make a neuron sensitive to its inputs in the same way as having large weights. And so we don't need to worry about large biases enabling our network to learn the noise in our training data. At the same time, allowing large biases gives our networks more flexibility in behaviour - in particular, large biases make it easier for neurons to saturate, which is sometimes desirable. For these reasons we don't usually include bias terms when regularizing.