Nonparametric regression using deep neural networks with ReLU activation function
Johannes Schmidt-Hieber
Introduction
Multilayer (or deep) neural networks have been successfully trained recently to achieve impressive results for complicated tasks such as object detection on images and speech recognition. Deep learning is now considered to be the state-of-the art for these tasks. But there is a lack of mathematical understanding. One problem is that fitting a neural network to data is highly non-linear in the parameters. Moreover, the function class is non-convex and different regularization methods are combined in practice.
This article is inspired by the idea to build a statistical theory that provides some understanding of these procedures. As the full method is too complex to be theoretically tractable, we need to make some selection of important characteristics that we believe are crucial for the success of the procedure.
The statistical analysis for the ReLU activation function is quite different from earlier approaches and we discuss this in more detail in the overview on related literature in Section 6. Viewed as a nonparametric method, ReLU networks have some surprising properties. To explain this, notice that deep networks with ReLU activation produce functions that are piecewise linear in the input. Nonparametric methods which are based on piecewise linear approximations are typically not able to capture higher-order smoothness in the signal and are rate-optimal only up to smoothness index two. Interestingly, ReLU activation combined with a deep network architecture achieves near minimax rates for arbitrary smoothness of the regression function.
The number of hidden layers of state-of-the-art network architectures has been growing over the past years, cf. . There are versions of the recently developed deep network ResNet which are based on layers, cf. . Our analysis indicates that for the ReLU activation function the network depth should be scaled with the sample size. This suggests, that for larger samples, additional hidden layers should be added.
Recent deep architectures include more network parameters than training samples. The well-known AlexNet for instance is based on million network parameters using only 1.2 million samples. We account for high-dimensional parameter spaces in our analysis by assuming that the number of potential network parameters is much larger than the sample size. For noisy data generated from the nonparametric regression model, overfitting does not lead to good generalization errors and incorporating regularization or sparsity in the estimator becomes essential. In the deep networks literature, one option is to make the network thinner assuming that only few parameters are non-zero (or active), cf. , Section 7.10. Our analysis shows that the number of non-zero parameters plays the role of the effective model dimension and - as is common in non-parametric regression - needs to be chosen carefully.
Existing statistical theory often requires that the size of the network parameters tends to infinity as the sample size increases. In practice, estimated network weights are, however, rather small. We can incorporate small parameters in our theory, proving that it is sufficient to consider neural networks with all network parameters bounded in absolute value by one.
Multilayer neural networks are typically applied to high-dimensional input. Without additional structure in the signal besides smoothness, nonparametric estimation rates are then slow because of the well-known curse of dimensionality. This means that no statistical procedure can do well regarding pointwise reconstruction of the signal. Multilayer neural networks are believed to be able to adapt to many different structures in the signal, therefore avoiding the curse of dimensionality and achieving faster rates in many situations. In this work, we stick to the regression setup and show that deep ReLU networks can indeed attain faster rates under a hierarchical composition assumption on the regression function, which includes (generalized) additive models and the composition models considered in .
Parts of the success of multilayer neural networks can be explained by the fast algorithms that are available to estimate the network weights from data. These iterative algorithms are based on minimization of some empirical loss function using stochastic gradient descent. Because of the non-convex function space, gradient descent methods might get stuck in a saddle point or converge to one of the potentially many local minima. derives a heuristic argument showing that the risk of most of the local minima is not much larger than the risk of the global minimum. Despite the huge number of variations of the stochastic gradient descent, the common objective of all approaches is to reduce the empirical loss. In our framework we associate to any network reconstruction method a parameter quantifying the expected discrepancy between the achieved empirical risk and the global minimum of the energy landscape. The main theorem then states that a network estimator is minimax rate optimal (up to log factors) if and only if the method almost minimizes the empirical risk.
We also show that wavelet series estimators are unable to adapt to the underlying structure under the composition assumption on the regression function. By deriving lower bounds, it is shown that the rates are suboptimal by a polynomial factor in the sample size This provides an example of a function class for which fitting a neural network outperforms wavelet series estimators.
Our setting deviates in two aspects from the computer science literature on deep learning. Firstly, we consider regression and not classification. Secondly, we restrict ourselves in this article to multilayer feedforward artificial neural networks, while most of the many recent deep learning applications have been obtained using specific types of networks such as convolutional or recurrent neural networks.
The article is structured as follows. Section 2 introduces multilayer feedforward artificial neural networks and discusses mathematical modeling. This section also contains the definition of the network classes. The considered function classes for the regression function and the main result can be found in Section 3. Specific structural constraints such as additive models are discussed in Section 4. In Section 5 it is shown that wavelet estimators can only achieve suboptimal rates under the composition assumption. We give an overview of relevant related literature in Section 6. The proof of the main result together with additional discussion can be found in Section 7.
Notation: Vectors are denoted by bold letters, e.g. As usual, we define and write for the -norm on whenever there is no ambiguity of the domain For two sequences and we write if there exists a constant such that for all Moreover, means that and We denote by the logarithm with respect to the basis two and write for the smallest integer
Mathematical definition of multilayer neural networks
In computer science, neural networks are more commonly introduced via their representation as directed acyclic graphs, cf. Figure 1. Using this equivalent definition, the nodes in the graph (also called units) are arranged in layers. The input layer is the first layer and the output layer the last layer. The layers that lie in between are called hidden layers. The number of hidden layers corresponds to and the number of units in each layer generates the width vector Each node/unit in the graph representation stands for a scalar product of the incoming signal with a weight vector which is then shifted and applied to the activation function.
Mathematical modeling of deep network characteristics: Given a network function the network parameters are the entries of the matrices and vectors These parameters need to be estimated/learned from the data.
The aim of this article is to consider a framework that incorporates essential features of modern deep network architectures. In particular, we allow for large depth and large number of potential network parameters. For the main result, no upper bound on the number of network parameters is needed. Thus we consider high-dimensional settings with more parameters than training data.
Another characteristic of trained networks is that the size of the learned network parameters is typically not very large. Common network initialization methods initialize the weight matrices by a (nearly) orthogonal random matrix if two successive layers have the same width, cf. , Section 8.4. In practice, the trained network weights are typically not far from the initialized weights. Since in an orthogonal matrix all entries are bounded in absolute value by one, also the trained network weights will not be large.
Existing theoretical results, however, often require that the size of the network parameters tends to infinity. If large parameters are allowed, one can for instance easily approximate step functions by ReLU networks. To be more in line with what is observed in practice, we consider networks with all parameters bounded by one. This constraint can be easily build into the deep learning algorithm by projecting the network parameters in each iteration onto the interval
If denotes the maximum-entry norm of the space of network functions with given network architecture and network parameters bounded by one is
with the convention that is a vector with all components equal to zero.
In deep learning, sparsity of the neural network is enforced through regularization or specific forms of networks. Dropout for instance sets randomly units to zero and has the effect that each unit will be active only for a small fraction of the data, cf. , Section 7.2. In our notation this means that each entry of the vectors is zero over a large range of the input space Convolutional neural networks filter the input over local neighborhoods. Rewritten in the form (2) this essentially means that the are banded Toeplitz matrices. All network parameters corresponding to higher off-diagonal entries are thus set to zero.
In this work we model the network sparsity assuming that there are only few non-zero/active network parameters. If denotes the number of non-zero entries of and stands for the sup-norm of the function then the -sparse networks are given by
The upper bound on the uniform norm of is most of the time dispensable and therefore omitted in the notation. We consider cases where the number of network parameters is small compared to the total number of parameters in the network.
In deep learning, it is common to apply variations of stochastic gradient descent combined with other techniques such as dropout to the loss induced by the log-likelihood (see Section 6.2.1.1 in ). For nonparametric regression with normal errors, this coincides with the least-squares loss (in machine learning terms this is the cross-entropy for this model, cf. , p.129). The common objective of all reconstruction methods is to find networks with small empirical risk For any estimator that returns a network in the class we define the corresponding quantity
To evaluate the statistical performance of an estimator we derive bounds for the prediction error
with being independent of the sample
The term can be related via empirical process theory to constant remainder, with an empirical risk minimizer. Therefore, is the key quantity that together with the minimax estimation rate sharply determines the convergence rate of (up to -factors). Determining the decay of in for commonly employed methods such as stochastic gradient descent is an interesting problem in its own. We only sketch a possible proof strategy here. Because of the potentially many local minima and saddle points of the loss surface or energy landscape, gradient descent based methods have only a small chance to reach the global minimum without getting stuck in a local minimum first. By making a link to spherical spin glasses, provide a heuristic suggesting that the loss of any local minima lies in a band that is lower bounded by the loss of the global minimum. The width of the band depends on the width of the network. If the heuristic argument can be made rigorous, then the width of the band provides an upper bound for for all methods that converge to a local minimum. This would allow us then to study deep learning without an explicit analysis of the algorithm. For more on the energy landscape, see .
Main results
The theoretical performance of neural networks depends on the underlying function class. The classical approach in nonparametric statistics is to assume that the regression function is -smooth. The minimax estimation rate for the prediction error is then Since the input dimension in neural network applications is very large, these rates are extremely slow. The huge sample sizes often encountered in deep learning applications are by far not sufficient to compensate the slow rates.
We therefore consider a function class that is natural for neural networks and exhibits some low-dimensional structure that leads to input dimension free exponents in the estimation rates. We assume that the regression function is a composition of several functions, that is,
with Denote by the components of and let be the maximal number of variables on which each of the depends on. Thus, each is a -variate function. As an example consider the function for which We always must have and for specific constraints such as additive models, might be much smaller than The single components and the pairs are obviously not identifiable. As we are only interested in estimation of this causes no problems. Among all possible representations, one should always pick one that leads to the fastest estimation rate in Theorem 1 below.
It is conceivable that for many of the problems for which neural networks perform well a hidden hierarchical input-output relationship of the form (6) is present with small values cf. . Slightly more specific function spaces, which alternate between summations and composition of functions, have been considered in . We provide below an example of a function class that can be decomposed in the form (6) but is not contained in these spaces.
Recall that a function has Hölder smoothness index if all partial derivatives up to order exist and are bounded and the partial derivatives of order are Hölder, where denotes the largest integer strictly smaller than The ball of -Hölder functions with radius is then defined as
We assume that each of the functions has Hölder smoothness Since is also -variate, and the underlying function space becomes
with
For estimation rates in the nonparametric regression model, the crucial quantity is the smoothness of Imposing smoothness on the functions we must then find the induced smoothness on If, for instance, then and has smoothness cf. . We should then be able to achieve at least the convergence rate For the rate changes. Below we see that the convergence of the network estimator is described by the effective smoothness indices
Recall the definition of in (5). We can now state the main result.
Consider the -variate nonparametric regression model (1) for composite regression function (6) in the class Let be an estimator taking values in the network class satisfying
There exist constants only depending on such that if then
and if then
In order to minimize the rate the best choice is to choose of the order of The rate in the regime becomes then
The convergence rate in Theorem 1 depends on and Below we show that is a lower bound for the minimax estimation risk over this class. Recall that the term is large if has a large empirical risk compared to an empirical risk minimizer. Having this term in the convergence rate is unavoidable as it also appears in the lower bound in (9). Since for any empirical risk minimizer the -term is zero by definition, we have the following direct consequence of the main theorem.
Let be an empirical risk minimizer. Under the same conditions as for Theorem 1, there exists a constant only depending on such that
The number of network parameters in a fully connected network is of the order This shows that Theorem 1 requires sparse networks. More specifically, the network has at least completely inactive nodes, meaning that all incoming signal is zero. The choice in condition balances the squared bias and the variance. From the proof of the theorem convergence rates can also be derived if is chosen of a different order.
For convenience, Theorem 1 is stated without explicit constants. The proofs, however, are non-asymptotic although we did not make an attempt to minimize the constants. It is well-known that deep learning outperforms other methods only for large sample sizes. This indicates that the method might be able to adapt to underlying structure in the signal and therefore achieving fast convergence rates but with large constants or remainder terms which spoil the results for small samples.
The proof of the risk bounds in Theorem 1 is based on the following oracle-type inequality.
Consider the -variate nonparametric regression model (1) with unknown regression function satisfying for some Let be any estimator taking values in the class and let be the quantity defined in (5). For any there exists a constant only depending on such that with
One consequence of the oracle inequality is that the upper bounds on the risk become worse if the number of layers increases. In practice it also has been observed that too many layers lead to a degradation of the performance, cf. , , Section 4.4 and , Section 4. Residual networks can overcome this problem. But they are not of the form (2) and will need to be analyzed separately.
One may wonder whether there is anything special about ReLU networks compared to other activation functions. A close inspection of the proof shows that two specific properties of the ReLU function are used.
One of the advantages of deep ReLU networks is the projection property
that we can use to pass a signal without change through several layers in the network. This is important since the approximation theory is based on the construction of smaller networks for simpler tasks that might not all have the same network depth. To combine these subnetworks we need to synchronize the network depths by adding hidden layers that do not change the output. This can be easily realized by choosing the weight matrices in the network to be the identity (assuming equal network width in successive layers) and using (11), see also (18). This property is not only a theoretical tool. To pass an outcome without change to a deeper layer is also often helpful in practice and realized by so called skip connections in which case they do not need to be learned from the data. A specific instance are residual networks with ReLU activation function that are successfully applied in practice. The difference to standard feedforward networks is that if all networks parameters are set to zero in a residual network, the network becomes essentially the identity map. For other activation functions it is much harder to approximate the identity.
Another advantage of the ReLU activation is that all network parameters can be taken to be bounded in absolute value by one. If all network parameters are initialized by a value in this means that each network parameter only need to be varied by at most two during training. It is unclear whether other results in the literature for non-ReLU activation functions hold for bounded network parameters. An important step is the approximation of the square function For any twice differentiable and non-linear activation function, the classical approach to approximate the square function by a network is to use rescaled second order differences for and a with . To achieve a sufficiently good approximation, we need to let tend to zero with the sample size, making some of the network parameters necessarily very large.
The -factor in the convergence rate is likely an artifact of the proof. Next we show that is a lower bound for the minimax estimation risk over the class in the interesting regime for all This means that no dimensions are added on deeper abstraction levels in the composition of functions. In particular, it avoids that is larger than the input dimension Outside of this regime, it is hard to determine the minimax rate and in some cases it is even possible to find another representation of as a composition of functions which yields a faster convergence rate.
Consider the nonparametric regression model (1) with drawn from a distribution with Lebesgue density on which is lower and upper bounded by positive constants. For any non-negative integer any dimension vectors and satisfying for all any smoothness vector and all sufficiently large constants there exists a positive constant such that
where the is taken over all estimators
The -minimax rate coincides in most regimes with the sup-norm rate obtained in Section 4.1 of for composition of two functions. But unlike the classical nonparametric regression model, the minimax estimation rates for -loss and sup-norm loss differ for some setups by a polynomial power in the sample size
There are several recent results in approximation theory that provide lower bounds on the number of required network weights such that all functions in a function class can be approximated by a -sparse network up to some prescribed error, cf. for instance . Results of this flavor can also be quite easily derived by combining the minimax lower bound with the oracle inequality. The argument is that if the same approximation rates would hold for networks with less parameters then we would obtain rates that are faster than the minimax rates, which clearly is a contradiction. This provides a new statistical route to establish approximation theoretic properties.
for some then for any width vector with and
A more refined argument using Lemma 4 instead of Theorem 2 yields also lower bounds for
Examples of specific structural constraints
In this section we discuss several well-studied special cases of compositional constraints on the regression function.
Additive models: In an additive model the regression function has the form
This can be written as a composition of functions
Suppose that for Then, Since for any
For network architectures satisfying and we thus obtain by Theorem 1,
This coincides up to the -factor with the minimax estimation rate.
Generalized additive models: Suppose the regression function is of the form
For network architectures satisfying the assumptions of Theorem 1, the bound on the estimation rate becomes
Theorem 3 shows that is also a lower bound. Let us also remark that for the special case and integers, Theorem 2.1 of establishes the estimation rate
Sparse tensor decomposition: Assume that the regression function has the form
For networks with architectures satisfying and Theorem 1 yields the rate
and the exponent in the rate does not depend on the input dimension
Suboptimality of wavelet series estimators
As argued before the composition assumption in (6) is very natural and generalizes many structural constraints such as additive models. In this section, we show that wavelet series estimators are unable to take advantage from the underlying composition structure in the regression function and achieve in some setups much slower convergence rates.
More specifically, we consider general additive models of the form with This can also be viewed as a special instance of the single index model, where the aim is not to estimate but Using (13), the prediction error of neural network reconstructions with small empirical risk and depth is then bounded by The lower bound below shows that wavelet series estimators cannot converge faster than with the rate This rate can be much slower if is large. Wavelet series estimators thus suffer in this case from the curse of dimensionality while neural networks achieve fast rates.
To construct a counterexample, it is enough to consider the nonparametric regression model with uniform design The empirical wavelet coefficients are
Because of this gives unbiased estimators for the wavelet coefficients. By the law of total variance,
For the lower bounds we may assume that the smoothness indices are known. For estimation, we can truncate the series expansion on a resolution level that balances squared bias and variance of the total estimator. More generally, we study estimators of the form
for an arbitrary subset . Using that the design is uniform,
Let be as above and set For any and any there exists a non-zero constant only depending on and properties of the wavelet function such that for any we can find a function with satisfying
for all
If denotes the wavelet estimator (15) for a compactly supported wavelet and an arbitrary index set then, for any and any Hölder radius
A close inspection of the proof shows that the theorem even holds for with the smallest positive integer for which
A brief summary of related statistical theory for neural networks
This section is intended as a condensed overview on related literature summarizing main proving strategies for bounds on the statistical risk. An extended summary of the work until the late 90’s is given in . To control the stochastic error of neural networks, bounds on the covering entropy and VC dimension can be found in the monograph . A challenging part in the analysis of neural networks is the approximation theory for multivariate functions. We first recall results for shallow neural networks, that is, neural networks with one hidden layer.
Shallow neural networks: A shallow network with one output unit and width vector can be written as
The universal approximation theorem states that a neural network with one hidden layer can approximate any continuous function arbitrarily well with respect to the uniform norm provided there are enough hidden units, cf. . If has a derivative , then the derivative of the neural network also approximates The number of required hidden units might be, however, extremely large, cf. and . There are several proofs for the universal approximation theorem based on the Fourier transform, the Radon transform and the Hahn-Banach theorem .
The proofs can be sharpened in order to obtain rates of convergence. In the convergence rate is derived. Compared with the minimax estimation rate this is suboptimal by a polynomial factor. The reason for the loss of performance with this approach is that rewriting the function as a network requires too many parameters.
In a similar strategy is used to derive the rate for the squared -risk, where and denotes the Fourier transform of If and is fixed the rate is always up to logarithmic factors. Since this means that can only hold if has Hölder smoothness at least one. This rate is difficult to compare with the standard nonparametric rates except for the special case where the rate is suboptimal compared with the minimax rate for -variate functions with smoothness one. More interestingly, the rate shows that neural networks can converge fast if the underlying function satisfies some additional structural constraint. The same rate can also be obtained by a Fourier series estimator, see , Section 1.7. In a similar fashion, studies abstract function spaces on which shallow networks achieve fast convergence rates.
Results for multilayer neural networks: In it is shown how to approximate a polytope by a neural network with two hidden layers. Based on this result, uses two-layer neural networks with sigmoidal activation function and achieves the nonparametric rate up to -factors for This is extended in to a composition assumption and further generalized to in the recent article . Unfortunately, the result requires that the activation function is at least as smooth as the signal, cf. Theorem 1 in and therefore rules out the ReLU activation function.
The activation function is not of practical relevance but has some interesting theory. Indeed, with one hidden layer, we can generate quadratic polynomials and with hidden layers polynomials of degree For this activation function, the role of the network depth is the polynomial degree and we can use standard results to approximate functions in common function classes. A natural generalization is the class of activation functions satisfying and
If the growth is at least quadratic (), the approximation theory has been derived in for deep networks with number of layers scaling with The same class has also been considered recently in . For the approximations to work, the assumption is crucial and the same approach does not generalize to the ReLU activation function, which satisfies the growth condition with , and always produces functions that are piecewise linear in the input.
Approximation theory for the ReLU activation function has been only recently developed in . The key observation is that there are specific deep networks with few units which approximate the square function well. In particular, the function approximation presented in is essential for our approach and we use a similar strategy to construct networks that are close to a given function. We are, however, interested in a somehow different question. Instead of deriving existence of a network architecture with good approximation properties, we show that for any network architecture satisfying the conditions of Theorem 1 good approximation rates are obtainable. An additional difficulty in our approach is the boundedness of the network parameters.
Proofs
For the approximation of a function by a network, we first construct smaller networks computing simpler objects. Let and To combine networks, we make frequently use of the following rules.
Enlarging: whenever componentwise and
Additional layers/depth synchronization: To synchronize the number of hidden layers for two networks, we can add additional layers with identity weight matrix, such that
Parallelization: Suppose that are two networks with the same number of hidden layers and the same input dimension, that is, and with The parallelized network computes and simultaneously in a joint network in the class
To see this, let If all entries of the -th column of are zero, then we can remove this column together with the -th row in and the -th entry of without changing the function. This shows then that Because there are active parameters, we can iterate this procedure at least times for any This proves f\in\mathcal{F}\big{(}L,(p_{0},p_{1}\wedge s,p_{2}\wedge s,\ldots,p_{L}\wedge s,p_{L+1}),s\big{)}.
For any function and any integers and there exists a network
The proof of the theorem is given in the supplement. The idea is to first build networks that for given input approximately compute the product We then split the input space into small hyper-cubes and construct a network that approximates a local Taylor expansion on each of these hyper-cubes.
Based on Theorem 5, we can now construct a network that approximates In a first step, we show that can always be written as composition of functions defined on hypercubes As in the previous theorem, let and assume that For define
Here, means that we transform the entries by for all Clearly,
Using the definition of the Hölder balls it follows that takes values in for and Without loss of generality, we can always assume that the radii of the Hölder balls are at least one, that is,
Let be as above with . Then, for any functions with
Define and If is an upper bound for the Hölder semi-norm of we find using triangle inequality,
Together with the inequality which holds for all and all the result follows. ∎
It is enough to prove the result for all sufficiently large Throughout the proof is a constant only depending on that may change from line to line. Combining Theorem 2 with the assumed bounds on the depth and the network sparsity it follows for
where we used for the lower bound and for the upper bound. Taking we find that whenever This proves the lower bound in (9).
To derive the upper bounds in (8) and (9) we need to bound the approximation error. To do this, we rewrite the regression function as in (21), that is, with defined on and for any mapping to
We apply Theorem 5 to each function separately. Take and let This means there exists a network with such that
where is any upper bound of the Hölder norms of If then we apply to the output the two additional layers This requires four additional parameters. Call the resulting network and observe that Since we must have
If the networks are computed in parallel, lies in the class
with Finally, we construct the composite network which by the composition rule in Section 7.1 can be realized in the class
with Observe that there is an that is bounded in such that Using that for all sufficiently large By (18) and for sufficiently large the space (25) can be embedded into with satisfying the assumptions of the theorem by choosing for a sufficiently small constant only depending on Combining Lemma 3 with (23) and (24)
For the approximation error in (22) we need to find a network function that is bounded in sup-norm by By the previous inequality there exists a sequence such that for all sufficiently large and Define Then, where the last inequality follows from assumption Moreover, Writing we obtain This shows that (26) also holds (with constants multiplied by ) if the infimum is taken over the smaller space Together with (22) the upper bounds in (8) and (9) follow for any constant . This completes the proof. ∎
2 Proof of Theorem 2
Several oracle inequalities for the least-squares estimator are know, cf. . The common assumption of bounded response variables is, however, violated in the nonparametric regression model with Gaussian measurement noise. Additionally we provide also a lower bound of the risk and give a proof that can be easily generalized to arbitrary noise distributions. Let be the covering number, that is, the minimal number of -balls with radius that covers (the centers do not need to be in ).
Consider the -variate nonparametric regression model (1) with unknown regression function Let be any estimator taking values in Define
and assume for some If then,
The proof of the lemma can be found in the supplement. Next, we prove a covering entropy bound. Recall the definition of the network function class in (4).
For a proof see the supplement. A related result is Theorem 14.5 in .
The assertion follows from Lemma 5 with Lemma 4 and Remark 1 since ∎
3 Proof of Theorem 3
Throughout this proof, \|\cdot\|_{2}=\|\cdot\|_{L^{2}^{d}}. By assumption there exist positive such that the Lebesgue density of is lower bounded by and upper bounded by on For such design, Denote by the law of the data in the nonparametric regression model (1). For the Kullback-Leibler divergence we have Theorem 2.7 in states that if for some and are such that
for all
then there exists a positive constant such that
Hence For a vector define
By construction, and have disjoint support. As a consequence
and provided is taken sufficiently large.
For all If denotes the Hamming distance, we find
By the Varshamov - Gilbert bound (, Lemma 2.9) and because of we conclude that there exists a subset of cardinality such that for all This implies that for
Using the definition of and
This shows that the functions with satisfy and The assertion follows. ∎
4 Proof of Lemma 1
We will choose Since it is therefore enough to consider the infimum over with Let be an empirical risk minimizer. Recall that Because of the minimax lower bound in Theorem 3, there exists a constant such that for all sufficiently large Because of and Theorem 2 yields
for some constant Given set Observe that for and For sufficiently small and all we can insert in the previous inequality and find
for constants depending on and The result follows using the condition and choosing small enough. ∎
5 Proofs for Section 5
For a real number denote by the fractional part of
We need to study the cases and separately. If define Notice that is Lipschitz with Lipschitz constant one. Let with and as defined in the statement of the lemma. For a -periodic function the -Hölder semi-norm for can be shown to be Since is -Lipschitz, we have for with
Since Let Recall that the support of is contained in and By definition of the wavelet coefficients, Equation (27), the definitions of and using we find for
where we used for the last identity that by definition of
In the case that we can take Following the same arguments as before and using the multinomial theorem, we obtain
Let be as in Lemma 2. Choose an integer such that
This means that By Lemma 2, there exists a function of the form such that with (16),
Acknowledgments
The author is grateful to all the insights, comments and suggestions that arose from discussions on the topic with other researchers. In particular, he wants to thank the AE, two referees, Thijs Bos, Hyunwoong Chang, Konstantin Eckle, Kenji Fukumizu, Maximilian Graf, Roy Han, Masaaki Imaizumi, Michael Kohler, Matthias Löffler, Patrick Martin, Hrushikesh Mhaskar, Gerrit Oomens, Tomaso Poggio, Richard Samworth, Taiji Suzuki, Dmitry Yarotsky and Harry van Zanten.
The author is very grateful to the discussants for sharing their viewpoints on the article. The discussant contributions highlight the gaps in the theoretical understanding and outline many possible directions for future research in this area. The rejoinder is structured according to topics. We refer to [GMMM], [K], [KL], and [S] for the discussant contributions by Ghorbani et al., Kutyniok, Kohler & Langer, and Shamir, respectively.
Overparametrization and implicit regularization
One of the general claims about deep learning is that even for extreme overfitting the method still generalizes well. There are numerous experiments showing that running the training error to zero and therefore interpolating all data points results in state of the art generalization performance. The rationale behind this is that among all solutions interpolating the data points - of which most result in bad generalization behavior - stochastic gradient descent (SGD) picks a minimum norm interpolant. This is also known as implicit regularization. While this is well known for stochastic gradient descent applied to linear regression, for deep networks some progress has been made recently in finding the norm minimized by (S)GD, see .
It is now reasonable to wonder whether the notion of network sparsity could be removed in the article if implicit regularization would have been taken into account. [GMMM] write that ”model complexity is not controlled by an explicit penalty or procedure, but by the dynamics of stochastic gradient descent (SGD) itself.” [S] mentions implicit regularization to show that statistical guarantees should involve specific learning methods.
We conjecture that for additive error models, such as the nonparametric regression model considered in the article, implicit regularization in the overfitted regime is insufficient to achieve even consistency. To support our conjecture, we provide the following two step argument. In the first step, we argue that for one-dimensional input and shallow networks with fixed parameters in the first layer, SGD will converge to a variant of the natural cubic spline interpolant. In the second step we show that this reconstruction leads to an inconsistent estimator if additive noise is present.
A shallow ReLU network with one input and one output node can be written as We now study an even more simplified setup where is always one. For small This motivates to study smoothed shallow ReLU networks of the form
with parameter vector and fixed For convenience, we have rescaled the parameters so that the normalization factor becomes We consider the overparametrized regime assuming that for any there lies at least one in the interval with the -th order statistic of the sample and Under overparametrization, this is a rather weak assumption and ensures existence of a shallow ReLU network perfectly interpolating the data in the sense that for all
For initialization at zero and properly chosen learning rate, SGD with respect to the least squares loss converges to the minimum norm interpolant with parameter vector
(this result is due to for overdetermined linear systems but can be extended to the underdetermined case, see also the generalizations in ). Because of for all we find It is known that the natural cubic spline interpolant is the interpolant with the smallest -norm on the second derivative. Moreover, we have that for all twice differentiable interpolating functions , see Equation (2.9) in . Since and are both interpolants, this implies that the SGD limit will be close to the natural cubic spline interpolant.
In the nonparametric regression model with additive errors, the distance between the true function values and the response variables is of the order of the noise level (which is assumed to be fixed). The natural cubic spline interpolates the ’s. If in a neighborhood, the ’s lie all on one side of the regression function, the average distance between the natural cubic spline interpolant and the true regression function will be lower bounded by a constant. Since this happens on a subset with Lebesgue measure bounded from below, the natural cubic spline interpolant is inconsistent for estimating the regression function. As the SGD limit approximates the natural cubic spline interpolant, this indicates that stochastic gradient descent should lead to inconsistent estimators.
We believe that this also holds true for deep networks. In this case, it is expected that SGD still converges to a spline interpolant but not necessarily to the natural cubic spline interpolant, see also for a related argument.
While it has been observed that there are nonparametric estimators that can interpolate and also achieve fast convergence rates in the nonparametric regression model (), the argument above indicates that implicit regularization in the overfitted regime will not do that. To obtain rate optimal estimators, more regularization has to be imposed forcing the network to do smoothing.
Network sparsity
The article identifies sparsity of the network weights as a complexity measure to achieve optimal convergence rates under a hierarchical composition assumption. As sparsity is a non-standard assumption, there are several comments on it in the reports. [GMMM] show that the empirical distribution of the weights in the first fully connected layer of the VGG-19 network is nearly Gaussian. [KL] mention a recent result proving optimal estimation rates for very deep networks with fully connected layers.
After the original version of this article was drafted, a large body of applied work emerged dealing either with compression through sparsifying dense networks or proposing methods that directly train a sparse neural network. Below we briefly summarize some of these approaches.
One method to achieve sparsity in neural networks is by pruning a fully connected network after training. A simple approach would be to replace small network weights by zero, but more sophisticated approaches based on the second derivative have been proposed as well, see . proposes an iterative pruning procedure, see also . These approaches allow to reduce the number of parameters in fully connected layers by about without loss of efficiency.
Although Theorem 1 is formulated in terms of network sparsity, the proof explicitly constructs a network topology, that is, the graph structure defined by the non-zero connections between successive layers, for which the minimax estimation rate is attained (up to log-factors). Instead of searching over all -sparse networks, it is therefore in principle possible to start with this network topology and only learn the non-zero weights. By fixing one sparse network topology, a lot of the flexibility of networks to adapt to the underlying structure in the data might be lost. An intermediate constraint would be to impose an individual sparsity parameter for each weight matrix or to bound the indegree and outdegree for each individual unit in the network. In the applied literature, choosing a sparse network topology beforehand has been proposed recently in . The latter article makes an interesting connection between sparsely connected neural networks and decision trees. Related to an initial choice of a sparse network topology is the evolutionary algorithm inspired by biological neural networks proposed in . It starts with sparse weight matrices. In every iteration, the smallest weights are removed and new random connections are added so that the network topology changes but the overall network sparsity is kept constant. The method proposed in is also inspired by the sparsity observed in biological networks. It starts with a sparse network topology and increases the sparsity by only keeping the units in each hidden layer that channel most of the signal to the next layer.
The recent work on weight agnostic neural networks takes this one step further. No training is done and the weights are fixed to the initialized values at all times. Only the network topology is learned by an iterative procedure. In each step of the iteration, we have a set of candidate models. For each of those models a score is computed. ”Around” the models with the highest scores a new set of randomly generated candidate models is generated.
Theorem 1 in [KL] considers neural networks with fixed width and depth increasing polynomially in the sample size. It is shown that for such extremely deep networks, the empirical risk minimizer over fully-connected layers achieves the optimal estimation rate and no sparsity is needed. Such architectures are, however, in many aspects quite different compared to the neural networks considered in practice. In , it has been observed that for such extremely deep networks, one needs discontinuous weight assignments to achieve the best possible approximation rate. This is a strange phenomenon which could hint at some issues with the stability during learning of the network weights.
Classification and nonparametric regression
While the article deals with data from the nonparametric regression model, the overwhelming part of the literature on deep learning is on classification. Nonparametric regression and estimation of the conditional class probabilities in classification is similar, if a fraction of the data is mislabeled which prevents the conditional class probabilities to be close to zero or one. For the commonly considered classification tasks in deep learning, this is, however, not the case as most of the data are correctly labeled. As the randomness due to mislabeling is negligible in those cases, the only remaining randomness is in the distribution of the design/inputs and reconstruction becomes rather an interpolation than a denoising problem. If the different classes are also well separated from each other, much faster convergence rates can be achieved. This explains why the sample complexity in the nonparametric regression model is much higher than what is observed in deep learning for object recognition tasks, see also Report [S].
Concerning the statistical properties there are some differences. For image classification problems, deep learning is for instance not robust to Gaussian perturbations, see . In the nonparametric regression model, Gaussian perturbations just increase the noise level. Since the noise level appears in the estimation risk bounds through the constants, the estimation rates for the class of estimators considered in the article will not change under additive noise perturbations.
We would like to stress again that the structure of the data is essential for the behavior of deep learning and the properties of the reconstructions. One of the challenges for future research will be to study estimation in models beyond nonparametric regression.
Algorithms
[GMMM] and [S] question whether one can disentangle the algorithm from the statistical analysis. We would like to stress that Theorem 1 is not about one fixed estimator. It provides bounds for any estimator which, given data, returns a sparsely connected neural network. The method/estimator determines the term defined in Equation (5) and Theorem 1 shows that tightly controls the estimation risk from above and below. This is different than the case of data interpolation and training error zero, where is not sufficient anymore to fully characterize the statistical properties, see also Report [S] and .
We agree that the difficulty is shifted to a precise estimate of the term and we hope to study this term in more detail in future work. This term might heavily depend on the learning rate, the initialization and the energy landscape. Regarding a question in [K], the expectation in the definition of (Equation (5) in the article) can be taken over all the randomness, including additional randomization in the algorithm.
While it would be desirable to have precise theoretical bounds for the performance of the most popular deep learning methods such as Adam, we believe that some amount of idealization and simplification is unavoidable. In statistical theory, this seems to be widely accepted. For instance, most of the theory on the LASSO deals with regularization parameters derived from large deviations bounds although the standard software implementations choose the regularization parameter by ten-fold cross validation.
High-dimensional input
[GMMM] mentions that for the current proof strategy and the case of additive models, the dependence of the dimension on the constants is As mentioned in the article, the results focus on the convergence rates and no attempt has been made to minimize the constants appearing in the proofs. In fact by a variation of the original argument, the dependence on the dimension for additive models can be shown to be linear. To see this, we can build for any given separate networks with parameters, computing the functions up to an approximation error of the order Using the parallelization rule mentioned on p.21 of the article, one can then combine the individual networks into a large neural network computing the sum up to an approximation error of order using many network parameters. It then follows from Theorem 2 that the rate is upper bounded by if is sufficiently small and is bounded by a power of the sample size.
As another result on high-dimensional input, [S] mentions a theorem proving that basis expansions have difficulties to approximate functions generated by a single neuron. Either huge coefficients are needed or the number of basis functions has to be exponential in the input dimension.
Since the input dimension in deep learning applications is typically extremely large, a possible future direction would be to analyze neural networks with high-dimensional and comparing the rates to other nonparametric procedures.
Function classes
With respect to the considered function class, [K] emphasizes that the function classes should be detached from the method. On the contrary, [S] favors an alternative approach where the underlying function class consists itself of neural network functions. We believe that both approaches have advantages and disadvantages.
The imposed class of composition functions in the article appears of course naturally given the composition structure of deep networks. Compositions are fundamental operations and as mentioned in the article, many widely studied function classes in nonparametric statistics such as (generalized) additive models occur as special cases of the imposed composition constraint.
For a recent result in the statistical literature with function class consisting of neural network functions, we refer to . One possibility for future research would be to determine the maxisets for neural networks, that is, the largest possible function class for which a prespecified estimation rate can be obtained, see . The main advantage of generic function spaces such as Hölder classes is that we can compare the estimation rates achieved by different methods and therefore learn something about the strength and weaknesses of these methods. The article shows for instance that wavelet methods have a slower rate of convergence for generalized additive models than sparsely connected deep ReLU networks.
To obtain fast estimation rates, an alternative is to impose structure on the design, see .
Choice of the activation function
On p. 12 in the article we highlight several specific properties of the ReLU activation function such as the possibility to easily learn skip connections. [KL] mention that results for ReLU networks automatically transfer to other activation functions. The argument, however, requires that the network parameters will become large. In the meantime, we better and better understand how SGD leads to norm control on the parameters. To model this, we think that it is important to control the magnitude of the weights in the network classes. In the article, the network parameters are bounded in absolute value by one. This is a convenient choice, but as our understanding of the norm control induced by SGD improves, more realistic constraints are imaginable. It is well-known that training does not move the parameters far from the initialized values. To analyze the effect of different initialization strategies one possibility would be to study network classes generated by all parameters in a neighborhood of a (random) initializer.
Real data
[GMMM] report the results of a simulation study which seemingly contradict the theory in the article. They study the noisefree case and up to three hidden layers showing that a certain smooth function cannot be learned. We would like to refer to the simulation study in , which finds that for regression problems, the performance of deep neural networks is not far off from the theoretical bounds. This article also examines the finite sample performance of the multiplication network in Lemma A.2 which forms an essential part in the proof of Theorem 1. To a certain extent, even such specific constructions can be picked up by deep learning. This, however, only works for a careful initialization. It might be necessary to reinitialize the procedure if the algorithm gets stuck in a local minimum with large training error.
Acknowledgments
The author would like to thank Misha Belkin and Dirk Lorentz for fruitful discussions on overfitting and SGD.
Appendix A Network approximation of polynomials
In this section we describe the construction of deep networks that approximate monomials of the input.
In a first step, we construct a network, with all network parameters bounded by one, which approximately computes given input and Let
The next result shows that approximates exponentially fast in and that in particular in This lemma can be viewed as a slightly sharper variation of Lemma 2.4 in and Proposition 2 in . In contrast to the existing results, we can use it to build networks with parameters bounded by one. It also provides an explicit bound on the approximation error.
this shows the claim for and completes the induction.
Let as in the previous proof. To construct a network which returns approximately given input and , we use the polarization type identity
For any positive integer there exists a network such that
and
Write with and and let be a non-negative function. In a first step we show that there is a network with hidden layers and width vector that computes the function
for all The proof is given in Figure 2. Notice that all parameters in this networks are bounded by one. In a next step, we show that there is a network with hidden layers that computes the function
Given input this network computes in the first layer
On the first three and the last three components, we apply the network This gives a network with hidden layers and width vector that computes
Apply to the output the two hidden layer network The combined network has thus hidden layers and computes
This shows that the output is always in By (28) and Lemma A.1,
By elementary computations, one can check that and for all Therefore, for all and for all This shows that the output (29) is zero for all inputs and ∎
For any positive integer there exists a network
such that and
Moreover, if one of the components of is zero.
Let . Let us now describe the construction of the network. In the first hidden layer the network computes
If then by Lemma A.2 and triangle inequality, By induction on the number of iterated multiplications we therefore find that since
From Lemma A.2 and the construction above, it follows that if one of the components of is zero. ∎
The number of monomials with degree is denoted by Obviously, since each has to take values in
For and any positive integer there exists a network
such that and
For the monomials are linear or constant functions and there exists a shallow network in the class with output exactly
By taking the multiplicity into account in (30), Lemma A.3 can be extended in a straightforward way to monomials. For this shows the existence of a network in the class taking values in $\mathbf{x}^{\bm{\alpha}}|\bm{\alpha}|^{2}2^{-m}.$ Using the parallelization and depth synchronization properties in Section 7.1 yields then the claim of the lemma. ∎
Appendix B Proof of Theorem 5
We follow the classical idea of function approximation by local Taylor approximations that has previously been used for network approximations in . For a vector define
By Taylor’s theorem for multivariate functions, we have for a suitable
We have Consequently, for
We may also write (31) as a linear combination of monomials
for suitable coefficients For convenience, we omit the dependency on in Since we must have
Notice that since and
If then \|P^{\beta}f-f\|_{L^{\infty}^{r}}\leq KM^{-\beta}.
Since for all
In a next step, we describe how to build a network that approximates
For any positive integers there exists a network
with such that and for any
By Lemma A.3 there exist networks in the class
All the constructed networks in this proof are of the form with Let be the largest integer such that and define Thanks to (34), (33) and Lemma A.4, we can add one hidden layer to the network to obtain a network
such that and for any
with By (20), the number of non-zero parameters in the network is bounded by
where for the last inequality, we used the definition of and that for any
To obtain a network reconstruction of the function , it remains to scale and shift the output entries. This is not entirely trivial because of the bounded parameter weights in the network. Recall that The network is in the class with shift vectors are all equal to zero and weight matrices having all entries equal to one. Because of the number of parameters of this network is bounded by This shows existence of a network in the class computing with This network computes in the first hidden layer and and then applies the network to both units. In the output layer the second value is subtracted from the first one. This requires at most active parameters.
Because of (38) and (35), there exists a network in
With (39), the number of non-zero parameters of is bounded by
Observe that by construction and hence Together with Lemma B.1, the result follows. ∎
Appendix C Proofs for Section 7.2
Throughout the proof we write Define For any estimator , we introduce \widehat{R}_{n}(\widetilde{f},f_{0}):=E\big{[}\|\widetilde{f}-f_{0}\|_{n}^{2}\big{]} for the empirical risk. In a first step, we show that we may restrict ourselves to the case Since the upper bound trivially holds if To see that also the lower bound is trivial in this case, let be a (global) empirical risk minimizer. Observe that
From this equation, it follows that and this implies the lower bound in the statement of the lemma for We may therefore assume The proof is divided into four parts which are denoted by
(I): We relate the risk to its empirical counterpart via the inequalities
(II): For any estimator taking values in
Combining and gives the lower bound of the assertion since The upper bound follows from and
(I): Given a minimal -covering of denote the centers of the balls by By construction there exists a (random) such that Without loss of generality, we can assume that Generate i.i.d. random variables with the same distribution as and independent of Using that
with g_{j^{*}}(\mathbf{X}_{i},\mathbf{X}_{i}^{\prime}):=(f_{j^{*}}(\mathbf{X}_{i}^{\prime})-f_{0}(\mathbf{X}_{i}^{\prime})\big{)}^{2}-(f_{j^{*}}(\mathbf{X}_{i})-f_{0}(\mathbf{X}_{i}))^{2}. Define in the same way with replaced by Similarly, set and define as for which is the same as
where the last part follows from triangle inequality and
For random variables Cauchy-Schwarz gives Choose and Using that
Observe that and
Bernstein’s inequality states that for independent and centered random variables satisfying cf. . Combining Bernstein’s inequality with a union bound argument yields
The first term in the denominator of the exponent dominates for large Since we have for all We therefore find
By assumption and hence We can argue in a similar way as for the upper bound of in order to find for the second moment
where the second inequality uses which can be obtained from substitution and integration by parts. With (41) and
Let be positive real numbers, such that Then, for any
To see this observe that implies Rearranging the terms yields the upper bound. For the lower bound, we use the same argument and find which gives (43). With c=F\big{(}9n\log\mathcal{N}_{n}+64n\big{)}^{1/2}/n, the asserted inequality of follows from (42). Notice that we have used for the upper bound.
(II): Given an estimator taking values in let be such that We have Since we also find
Conditionally on With Lemma C.1, we obtain Using Cauchy-Schwarz,
Because of we have Together with (44) and (45) the result follows.
(III): For any fixed Because of and being deterministic, we have Since also
using for the second inequality Applying (43) to yields
(IV): Let be an empirical risk minimizer. Using (40), and we find
Rearranging of the terms leads then to the conclusion of ∎
Let then
Let Since we have For it can be checked that It is therefore enough to consider Mill’s ratio gives For any we have using the union bound,
For and we find ∎