Neural Network Approximation
Ronald DeVore, Boris Hanin, Guergana Petrova
Introduction
Approximation using Neural Networks (NNs) is the method of choice for building numerical algorithms in Machine Learning (ML) and Artificial Intelligence (AI). It is now being looked at as a possible platform for computation in many other areas. Although NNs have been around for over 70 years, starting with the work of Hebb in the late 1940’s (?) and Rosenblatt in the 1950’s (?), it is only recently that their popularity has surged as they have achieved state-of-the-art performance in a striking variety of machine learning problems. Examples of these are computer vision (?), employed for instance in self-driving cars, natural language processing (?), used in Google Translate, or reinforcement learning, such as superhuman performance at Go (?, ?), to name a few.
Nevertheless, it is generally agreed upon that there is still a lack of solid mathematical analysis to explain the reasons behind these empirical successes. As a start, the understanding of the approximation properties of NNs is of vital importance since approximation is one of the main components of any algorithmic design. A rigorous analysis of what special properties NNs hold as a method of approximation could lead to both significant practical improvements (?, ?) and a priori performance guarantees for computational algorithms based on NNs.
At the heart of providing such a rigorous theory is understanding the benefits of using NNs as an approximation tool when compared with other more classical methods of approximation such as polynomials, wavelets, splines, and sparse approximation from bases, frames, and dictionaries. Indeed, most applications of NNs are built on some form of function approximation. This includes not only learning theory and statistical estimation, but also the new forays of NNs into other application domains such as numerical methods for solving partial differential equations (PDEs).
An often cited theoretical feature of neural networks is that they produce universal function approximants (?, ?) in the sense that, given any continuous target function and a target accuracy , neural networks with enough judiciously chosen parameters produce an approximation to within an error of size . This universal approximation capacity has been known since the ’s. But surely, this cannot be the main reason why neural networks are so effective in practice. Indeed, all families of functions used in numerical approximation such as polynomials, splines, wavelets, etc., produce universal approximants. What we need to understand is in what way NNs are more effective than other methods as an approximation tool.
The purpose of the present article is to describe the approximation properties of NNs as we presently understand them, and to compare their performance with other methods of approximation. To accomplish such a comparative analysis, we introduce, starting in §5, the tools by which various methods of approximation are evaluated. These include approximation rates on model classes, –widths, metric entropy, and approximation classes. Since NN approximation is a form of nonlinear manifold approximation, we make this particular form of approximation the focal point of our exposition. The ensuing sections of the paper examine the specific approximation properties of NNs. After making some remarks that apply to general activation functions , we turn our attention to the performance of Rectified Linear Unit (ReLU) networks. These are the most heavily used in numerical settings and fortunately also the NNs most amenable to analysis.
Since the output of a ReLU network is a continuous piecewise linear function (CPwL), it is important to understand what the class of outputs of a ReLU network depending on parameters looks like in terms of their allowable partitions and the correlation between the linear pieces. This topic is addressed in §3. This structure increases in complexity with the depth of the network. It turns out that deeper NNs give a richer set of outputs than shallow networks. Therefore, much of our analysis centers on deep ReLU networks.
The key takeaways from this paper are the following. For a fixed value of , the outputs of ReLU networks depending on parameters form a rich parametric family of CPwL functions. This manifold exhibits certain space filling properties (in the Banach space where we measure performance error), which are both a boon and a bottleneck. On one hand, space filling provides the possibility to approximate with relatively few parameters larger classes of functions than the classes that are currently approximated by classical methods. On the other hand, this flexibility comes at the expense of both the stability of the algorithm by which one selects the right parameters and the a priori performance guarantees and uncertainty quantifications of performance when using NNs in numerical algorithms. This points to the need for a comprehensive study of the trade-offs between stability of numerical algorithms based on NNs and their numerical efficiency.
This exposition is far from providing a satisfactory theory for approximation by NNs, even when we restrict ourselves to ReLU networks. We highlight several fundamental questions that remain unanswered. Their solution would not only lead to a better understanding of NN approximation but would most likely guarantee better performance in numerical algorithms. These issues include:
matching upper and lower for the rate of approximation of standard model classes when using ReLU networks
how to precisely describe the types of function classes that benefit from NN approximation.
how to numerically impose stability in parameter selection;
how the imposition of stability limits the performance of the network;
What is a Neural Network?
This section begins by introducing feed-forward neural networks and their elementary properties. We begin with a general setting and then specialize to the case of fully connected networks. While the latter networks are generally not the architecture of choice in most targeted applications, their architecture provides the most convenient way to understand the trade-offs between approximation efficiency and the complexity of the network. They also allow for a clearer picture of the balance between width and depth in the assignment of parameters.
In its most general formulation, a feed-forward neural network is associated with a directed acyclic graph (DAG),
called the architecture of , determined by a finite set of vertices and a finite set of directed edges , in which every vertex must belong to at least one edge . The set consists of three distinguished subsets. The first is the set of input vertices. These vertices have no incoming edges and are placeholders for independent variables (i.e. network inputs). The second is the set of output vertices. These vertices have no outgoing edges and will store, for given inputs, the corresponding value of the dependent variables (i.e. the network output). The third is the set of hidden vertices . For a given input, hidden vertices store certain intermediate values used to compute the corresponding output. The vertices and edges also have the following adornments:
In going forward, we often refer to the vertices as nodes. The weights and biases are referred to as the trainable parameters of . For a fixed network architecture, varying the values of these trainable parameters produces a family of output functions. The key to describing how these functions are constructed is that to each vertex we associate a computational unit called a neuron. This unit takes as inputs the scalar outputs from vertices with an edge terminating at , and outputs the scalar
The word neuron comes from the fact that (1) can be viewed as a simple computational model for a single biological neuron. A neuron associated to a vertex observes signals computed by upstream neurons associated to , takes a superposition of these signals, mediated by synaptic weights , , and outputs which is then seen by the downstream neurons. For all neurons associated to vertices , the activation function is the identity. The neuron associated to the -th input vertex , , where , observes a scalar incoming (i.e. externally provided) signal and outputs , which is then seen by the downstream neurons.
The preceding is a very general definition of neural networks and encompasses virtually all network architectures used in practice. In this article, however, we restrict our study to rather special examples of such networks, the so-called fully connected networks. The architecture of such a network is given by a directed acyclic graph whose vertices are organized into layers.
As is customary, we specify that there is a single activation function that is used at each hidden vertex , i.e., for all . Recall that we always take the activation at the output vertices to be the identity. In this way, each coordinate of is a linear combination of the ’s at layer plus a bias term, which is a constant.
Thus, for a fully connected network , the output function can be succinctly described by weight matrices and bias vectors
We will almost always consider only fully connected feed-forward NNs whose hidden layer widths are all the same, namely, . Note that we can embed any fully connected feed-forward NN into a network with constant width by inserting additional zero bias vertices to layer and adding new edges with weights set to between these vertices and those in the next layer if these vertices are in the first layer, we also add new edges with weights set to between them and the input vertices). We use this fact frequently in what follows, sometimes without mentioning it.
We refer to as the width of the network and to as its depth. In such networks, each vertex from a hidden layer can be associated with a pair of indices , where is the layer index and is the row index of the location of . We commonly refer to all vertices from a fixed row as a channel, and those from a fixed column as a layer. It is useful to introduce for every vertex from the hidden layers the function which records how the value at this neuron depends on the original input before the activation is applied. It follows that,
which is the value of the -th coordinate of the vector defined in (4).
For a fully connected feed-forward network with width , depth , activation function , input dimension , and output dimension , we define the set
Notice that is closed under addition of weights and biases in the output layer. This follows immediately from (3). However, it is not closed under addition of functions because we can find two outputs from with . This will become apparent even in our discussion of one layer ReLU networks, see §3. Therefore is not a linear space. Each function is determined by
parameters consisting of the entries of its weight matrices and bias vectors We note in passing that it is possible that distinct choices of trainable parameters end up describing the same outputs.
Our main focus in this paper is to understand the approximation power of NNs and thus we work under the assumption that we have full access to the target function . However, in the last two sections, we do make forays into the more realistic (numerical) settings where we are only provided (partial) information about in terms of data observations, or we are only allowed to query to gain information. This separation between the approximation setting and the numerical setting is important since it may be that we could approximate well if we had unlimited access to , but in reality we are limited by the information provided to us.
Fully connected feed-forward NNs are an important approximation tool that is amenable to theoretical analysis. In practice, the most common choice of activation function is the so-called rectified linear unit
This will constitute the main example of activation function studied in this article.
3 Fundamental Operations with Neural Networks
In this section, we discuss some fundamental operations that one can implement with NNs. Recall that is the set of functions that are outputs of a NN with the activation function , input dimension , output dimension , and hidden layers each of fixed width .
Let us begin by pointing out that deep neural networks naturally allow for two fundamental operations – parallelization and concatenation – which we will often use. Parallelization: If the NNs have width , depth , input dimension , output dimension , and an activation function , , then the parallelization of these networks is a new network with width , depth , input dimension and output dimension . Its graph is obtained by placing the hidden layers of on the top of each other. The parallelized network can output any linear combination , where , .
As described above, the network does not have full connectivity since the nodes of are not connected to the nodes of , . However, we can view the resulting network as a fully connected network by completing it, that is, by adding the missing edges and assigning to them zero weights.
where the composition is performed times. Concatenation: If the NNs have width , depth , input dimension , output dimension , and activation functions , , then the concatenation of these networks is a network with width , depth , input dimension and output dimension . Its graph is obtained by placing the hidden layers of these networks side by side with full connectivity between the hidden layers of and . The concatenated NN can output any composition , where the functions , . It does this by assigning weights and biases, associated to edges connecting the last hidden layer of an to a node of the first hidden layer of the neighbor , using the output weights and biases of and input weights and biases of .
Parallelization and concatenation of neural networks allow us to perform the following operations between their outputs. Addition by increasing width: It follows from Parallelization that for any and , , the linear combination
Composition: It follows from Concatenation that for any and , , the composition
In particular, it follows from Parallelization and Concatenation that given the outputs , , and , with , then the function
4 One Layer Neural Networks
The function produced by a single hidden layer, fully connected feed-forward neural network with activation function , inputs and one output has the representation
where is the width of the first (and only) hidden layer and is the bias of the output node. The above can equivalently be written as
where for the current discussion the distance is measured in the uniform norm . This question is discussed in detail in (?), see also (?), (?). Here we only point out some key results.
is not identically zero, then the density condition (12) holds. This condition can be used to prove the following examples of activation functions for which (12) holds.
For each such the density statement (12) holds, see (?) for one of the first proofs in this case.
ReLU Networks
In this section, we summarize what is known about the outputs of NNs with ReLU activation (ReLU networks). We begin by making general remarks that hold for any ReLU network and then turn to special cases, especially those that form our main interest of study in this paper.
Perhaps the most important structural property of ReLU networks is that any output of such a network is a continuous piecewise linear function. To describe this precisely, we start with the following definitions.
Each such convex polytope is the intersection of a finite number of closed half spaces. We refer to the polytopes of such a partition as cells.
We then say that is subordinate to the polytope partition
Let be a ReLU network with inputs, one output node, and hidden neurons. Then, the output of is a CPwL function subordinate to a partition with at most cells, i.e., .
Proof: Let us denote by the pre-activations of the network’s neurons, that is the values stored at the neurons for input before ReLU is applied. For every activation pattern
Our purpose in the remainder of this section is to explore the properties of both the polytope partitions created by ReLU networks and the complexity of the CPwL functions that they output. We start in §3.1 by studying in detail ReLU networks with input and output dimension , postponing a discussion of higher input dimensions to §3.2.
For the set , we have the simple inclusion, see (?),
is a CPwL function that takes the value one at , zero at and , is linear on and , and vanishes outside of . Note that since outside , we have
and hence . In particular, the hat function , defined as and viewed as a function on $$ has the representation
Thus, when considered only on $$.
1.2 Deep Univariate ReLU Networks
When , any selection of weights and biases produces as output a CPwL function with at most breakpoints. Indeed, can be expressed as , where the functions . Obviously the bound cannot be improved. Although does not contain all of , it does contain all of , see (14).
When , the situation gets much more complicated. Even though there is no precise characterization of the set of outputs, we can provide some important insight. When grows, two important things happen:
the number breakpoints of functions from can be exponential in ;
not every CPwL function with this large number of breakpoints is in , in fact, far from it.
There is a set , such that each of the have their breakpoints in . Fix and consider the function . It has two types of breakpoints. One are those it inherited from and the second is the set of new breakpoints that arose after the application of ReLU. We have , . Hence, has at most breakpoints.It follows that
This recursion with the starting value gives the bound
This bound can be improved somewhat at the expense of a more involved argument.
2 Multivariate ReLU Networks
We now turn to studying the properties of ReLU networks with input dimension , starting with those networks that have one hidden layer. Deeper multivariate ReLU networks are discussed in §3.2.2.
A ReLU network with input dimension , output dimension and one hidden layer of width outputs a function of the form
and the collection , associated to the network . This collection is an example of a hyperplane arrangement, a classical subject in combinatorics (?).
In fact, Zaslavsky’s theorem shows that away from a co-dimension set of weights and biases (i.e. when the hyperplanes are in general position), this upper bound is attained.
where is an affine function. Since and are linearly independent on , this implies . Hence, all are zero and is a constant. Since was assumed to have compact support, this constant is zero.
However, when , Zaslavsky’s theorem shows that the number of cells in can grow as fast as when . Hence, in general, the set of all CPwL functions subordinate to is a linear space with dimension much larger than .
if and only if the following condition holds:
2.2 Deep Multivariate ReLU Networks
which have a nonempty interior. We continue to write for the CPwL function computed by the neuron in before ReLU is applied, and we have assumed for simplicity that for every neuron the sets
have co-dimension at least . It is important to note that the ’s are no longer hyperplanes since the functions are not affine. Instead, is the zero level set of and, following the language in (?), we refer to the as bent hyperplanes and
as a bent hyperplane arrangement. We can now describe the cells in the partition ,
To understand this setting more clearly, let us consider a neuron in the second hidden layer of . Note that the function is the output of an element of . Hence, it is CPwL subordinate to the partition defined by the hyperplane arrangement
created by the neurons in the first hidden layer of . On each cell of the arrangement , the function is affine. Let denote the bent hyperplane associated with this neuron from the second layer. We see that is given by the (possibly empty) intersection of a single hyperplane with . However, because is a different affine function on different cells, its zero set may “bend” at the boundary between two cells and is not given globally by a single hyperplane. More is true: while in every cell coincides with a single hyperplane, globally, it may have several connected components.
Just as in the case of univariate ReLU networks considered in §3.1, the number of cells defined by the bent hyperplane arrangement in a deep ReLU network with any input dimension can grow exponentially with depth. In fact, see (?, Theorem 5), there are ReLU networks of depth and width giving rise to partitions with at least
cells. Similarly to the univariate case, the exponential growth in the number of pieces of the CPwL functions produced by deep networks is a consequence of composition.
3 Properties of deep ReLU networks
In a special network, we reserve the top channels to simply push forward the input values of . Namely, channel has
where is the initial input. This allows us to use as an input to the computation performed at any later layer of the network. We refer to such channels as source channels (SC).
In a special network, we also designate some channels, called collation channels (CC), to simply aggregate the value of certain intermediate computations. In a collation channel the ReLU activation may or may not be applied. The key point here is that nodes from both collation and source channels may be ReLU free. Therefore, such networks are not true ReLU networks.
We denote the set of functions which are the outputs of a special network of width and depth by . A useful observation made in (?) is that the functions that are outputs of a special network, when restricted to a bounded domain, are in , that is,
This is proved using the following observations.
Given any configuration of weights and biases in any collation channel of a special network and any fixed compact set of inputs, we may choose a sufficiently large value associated to the node so that for all . Then, we construct the true ReLU network by assigning to this node the function , given by . The effect of on any subsequent computation is then eliminated by adding an extra bias (to the bias present from the special network) for any neuron from the next layer to which the output is passed to. We perform this procedure to every ReLU free node from the collation channels.
Similar treatment as above is done for all nodes in all source channels.
The ReLU network that has been constructed has the same output as that of the special network we started with.
This specific trick works only when is compact. Alternatively, at the expense of increasing the width, we can create a true ReLU network of width , where is the width of the special network with source and collation channels by using the identity . This approach works for arbitrary inputs but at the expense of increasing the width of the network.
In what follows, we use extensively special networks to derive some important properties of deep networks since they facilitate many constructions.
3.2 Some important properties of deep ReLU networks
As noted in Observation from §3.2 in the case of one layer networks, the vector consisting of all incoming weights into any hidden node of a ReLU network, if nonzero, can be taken to be of Euclidean norm . Indeed, this follows from the equality
and the fact that the factor can be absorbed by the outgoing weights.
Next, we return to the Addition Property. Earlier we have shown that we can add functions in by increasing the width of the network using the method of parallelization. Here, we want to observe that addition can also be performed by increasing depth and not significantly enlarging width. Here is a statement to that effect.
We discuss the case of minimum only, since the case of maximum is almost the same. We start with proving (25). In our construction, we will use the fact that
For general , we let and define , and , . Applying the above to this new sequence gives the result (25). To show (24), we feed into the first hidden layer of by assigning appropriate input weights and node biases.
At the end, if we want to output the ReLU of min/max, we just add another hidden layer to perform the ReLU.
Another way to compute the above min/max is via increasing the depth and keeping the width relatively small by utilizing a recursive formula, first used in (?). Minimization/Maximization 2 (MM2): Let
We discuss the case of maximum only (the case of minimum is treated likewise). Let and , . We use the recursion formula
and discuss the case . For the case of a general rectangle one needs to add appropriate biases. Our construction is the following:
the first channels of the network push forward the variables . Their nodes can be viewed as ReLU nodes since for .
the channel computes in its first node . Note that if we wanted to, we could stop and output at this stage. The node of this channel, , computes , which is then given as an input to the node. The final layer will hold and hence can output .
To show the last statement, we add a hidden layer after the last hidden layer of the NN from the construction above to perform the ReLU of the max/min. Of course, we could augment the resulting network by adding nodes and connections so that we have a fully connected feed-forward NN.
More general statements hold when instead of computing the min/max of affine functions we have to find the min/max of outputs of neural networks.
where , . If , , we have . The same statement holds for . We use Parallelization to construct the first hidden layers of the network that outputs Then, from the -th layer we can output any of the , . We concatenate this with the network in MM1 which has hidden layers to complete the construction of . Clearly, the resulting network has varying width, where the first layers are with width , while the last layers have width . We augment this network by adding extra nodes and edges. At the end, our network has width In the case of , , which gives that .
In order to construct a neural network which shows that , we utilize Concatenation in place of Parallelization and we use special networks. Let be a network of width and depth which outputs , . To each of the networks , we add source channels to push forward the original inputs and one collation channel that we will use to update computations towards outputting . Let us denote these special networks by . We now explain how to construct . The first hidden layers of consist of those of . The collation channel simply pushes forward zero for these layers. We concatenate with by placing in the collation channel of and then pushing it forward, and by placing the outputs of the source channels of , multiplied by appropriate weights (those that enter the first layer of ), into the first hidden layer of . If , we can complete the construction by placing a last hidden layer which takes from the collation channel and as an output from and computes , , and . We augment the resulting network with additional nodes, if necessary, so that we have a special network with width . This network outputs , has depth , and width . If , we continue by concatenating with . The collation channel is now occupied by . If , then we complete as before by adding a layer to compute , , and . Continuing this way we obtain the desired network.
3.3 General CPwL functions
This is proved in (?) by using the fact that any CPwL function can be written as a linear combination of piecewise linear convex functions, each with at at most affine pieces, that is,
with for some affine functions .
For the proof, we can assume that for all by artificially writing an index already in several times, so that we end up with networks with the same depth . Using Parallelization, we then stack these networks to produce with and .
A result along these lines was proven in (?), where it was shown that the output of any ReLU network can be generated by a sufficiently deep ReLU network with fixed width .
3.4 Finite element spaces
Rather than address this question in its full generality, we consider only a very special setting that will be sufficient for our discussion of NN approximation given in later sections of this paper. The reader can consult (?) and (?) for a more far reaching exposition of the relation between FEM and NNs.
For our special example, we begin with , and given , we consider the uniform partition of into cubes with sidelength . We denote by the set of vertices of the cubes in . There are such vertices. Each cube can in turn be partitioned into simplices using the so-called Kuhn triangulation with northwest diagonal. This gives a partition of into simplices. Let be the space of all CPwL functions defined on and subordinate to . This is a linear space of dimension . A basis for is given by the nodal functions , which are the CPwL functions defined on , subordinate to , and satisfy
where is the usual Kronecker delta function. Each has the representation
FEM spaces: Let be the finite element space in dimensions described above, and let . Then the following holds:
To prove these statements, we first observe that each nodal basis function can be expressed as
where is the set of simplices in that have as one of their vertices. There are such simplices when is an internal vertex and less than that for vertices on the boundary of . The function is the linear function which is one at and vanishes on the facet of opposite to . If , we add artificially some of the functions that are already in so that we end up with not necessarily different functions, since later we will do parallelization that requires the depth of certain networks to be the same.
Several remarks are in order concerning this result. First, note that the number of parameters used in both NNs is comparable (up to a factor depending on ) to the dimension of . The most important point to stress is that when using the set in place of a piecewise linear FEM space, we are using a much larger nonlinear family as an approximation tool. Indeed, the set not only contains the FEM space based on the initial choice of partitioning, but it also contains an infinite number of such FEM spaces corresponding to an infinite number of possible ways to partition . In fact, the NN approach is even more than a simple generalization of the Adaptive Finite Element Method (AFEM), where one is allowed to adaptively choose partitions (from a restricted family of partitions). It will be shown in §8.7 that these NNs provide a provably better approximation rate to various Sobolev and Besov classes than that provided by the FEM spaces. While this seems like a tremendous advantage for NNs over FEMs, one must address (in the specific problem setting) how one (near) optimally chooses the parameters of these NNs.
In the case when FEMs are used to numerically solve linear elliptic PDEs, one can employ the Galerkin method which finds a (near) best approximation to the solution to the PDE by projecting onto . This is well understood and quantified in both theory and practice through theorems that bound error and establish stable numerical implementation.
When we eventually discuss quantitative theorems for NN approximation, we shall see that the known results point to a tremendous potential increase in approximation efficiency (error versus number of parameters needed) when using NNs for the numerical solution of elliptic problems. Whether this advantage can be maintained in concrete stable numerical implementation is less clear.
4 Width versus depth
An underlying issue when choosing a NN architecture to be used in a numerical setting is whether to increase the width or the depth of the NN when one is willing to allocate more parameters to improve accuracy. Suppose, we fix a bound on the number of parameters to be used and ask which of the sets depending on at most parameters should we employ in designing a numerical algorithm. All other issues being the same, the general consensus is that in practice deeper networks are preferable. We make some comments to explain this preference from the point of view of the enhanced approximation capacities of deeper networks.
First, we have shown that addition of the output functions of a NN can be implemented by either increasing width (parallelization) or depth (concatenation) with a controlled increase in the number of parameters. However, certain operations like composition and forming minimums can only be implemented by increasing depth. So, for example, if we fix a width sufficiently large to accommodate source channels and a couple of collation channels, then we can seemingly implement as outputs from all functions that occur as outputs of shallower networks with a comparable number of parameters. The only rigorous statement given to this effect was for ReLU networks with . In this case, it was proved in (?) that for any fixed , we have
5 Interpolation by neural network outputs
A common strategy for approximating a given target function is to interpolate some of its point values. Although this is often not a good method for approximation, it is important to understand when we can interpolate a given set of data, and how stable is this process. A satisfactory understanding of interpolation using NNs is far from complete. The purpose of this section is to frame the interpolation problem and point out what is known. We begin by considering interpolation by NNs with an arbitrary activation function and later specialize to ReLU activations.
This is the existence question for data interpolation. In the case interpolants exist, let us denote by the set of functions which satisfy the interpolation conditions (33).
Given that we are going to use the set for interpolation, the first question to ask is: Question: Determine the largest value such that the interpolation problem has a solution from for all data sets of size . One expects that should be closely related to the number of parameters used to describe .
There seems to be only one general theorem addressing the interpolation problem for general activation functions . It applies to the case of single hidden layer networks, that is, , and is discussed in detail in the survey article (?), see Theorem 5.1 in that paper.
The following sections discuss the interpolation problem for ReLU activation where more results are known.
We take any points that satisfy the interlacing property
We establish that interpolation is possible by induction on . When , we choose and so that . For the induction step, let satisfy the first interpolation conditions. We define so that we have
Finally, we want to see that interpolation at points is generally not possible. For this, we use the following proposition which will also be useful when we discuss the Vapnik–Chervonenkis (VC) dimension of NNs.
if , then is linear on , and therefore cannot satisfy the three interpolation conditions.
if , then in order for to satisfy the first two interpolation conditions, we would need and . So, the function is then a non-increasing function of and thus , which shows that cannot satisfy the third interpolation condition.
if then cannot satisfy the first two interpolation conditions, since is constant on .
if , then , and would contradict the induction hypothesis. Hence this case is not possible.
This completes the proof of the proposition.
It is also possible to produce an interpolant to given data by using deep networks with a fixed width. This of course follows from (32) together with what we have just proved. However, we wish to give a direct construction because it will be used later in this paper.
Proof: We have shown above that there is an of the form (36) with , that satisfies the interpolation conditions (37). We view as a function on $St1\sum_{i=1}^{j-1}a_{i}(t-\xi_{i})_{+}2,\ldots,D-1a_{j}(t-\xi_{j})_{+}j=1,\dots,D-1tSD-1\Box$
We turn now to results that hold for general . There is a simple way to derive interpolation results for arbitrary from those for . Let
then the ridge function satisfies , . We utilize this observation to prove the following.
While the above proposition is of theoretical interest, it is not used in practice because the ridge function interpolant does not reflect the local flavor of the data. A more common scenario is to construct via ReLU networks a dual basis , , for the data sites, that is, a basis that satisfies the conditions
The goal is to construct a locally supported dual basis. In that case, the interpolation operator
is a bounded projection onto whenever the data sites are in . The norm of this projector,
to a large extent determines the approximation properties of interpolation at these sites.
where we insert the best approximation to from to obtain the last inequality. This allows one to deduce estimates for NN approximation from those known in FEM and also to exhibit simple linear operators which achieve these bounds.
6 VC dimension of ReLU outputs
The maximum value of for which there exists such a collection of points that are shattered by is called the Vapnik-Chervonenkis (VC) dimension of and is denoted by , see (?).
Let us note that the definition of VC dimension of only requires the existence of one set of points where shattering takes place. When proving upper bounds on the error of approximation, it is useful to know precisely which collections of points can be shattered. The reader will see how this issue arises when we use VC dimension in proving approximation results.
We are interested in describing the VC dimension of the set of outputs of ReLU networks in terms of the number of their parameters. Let us now consider what is known in the special cases of interest to us.
We first consider the space of function of variables which is described by parameters.
will be positive on the points in and zero on the rest of the points , provided we take small enough. It follows that
and hence the lower bounds stated in (iii), follow from the lower bounds on VC dimension of given in (?). (iv) The lower bounds in this case follow from the fact that we can interpolate any data at any data sites, see Propostion 3.7 and (35).
Next, we consider the case where is fixed but sufficiently large, depending only on , and is allowed to vary. Note that in this case the number of parameters of the network . The following theorem gives bounds on the VC dimension of such networks.
Let be fixed, and sufficiently large depending only on . There are fixed constants , depending only on , such that
The upper bound in this theorem follows from Theorem 8 in (?). The remainder of this section will provide a proof of the lower bound in a form which will be used later in this paper to prove certain approximation results. Related lower bounds are stated in Theorem 3 of (?).
6.3 Bit extraction using ReLU networks
In order to avoid certain technicalities, we present this result only in the case . The full implementation for can be found in (?) and (?).
Let with be an even integer. Define , , and consider any data , , with the properties:
, with for all .
Before we present the proof of Theorem 3.10, which is a bit laborious, we introduce some notation, make several observations, and present the general idea of the proof.
First, note that for each there is a unique representation
Next, recall that any , can be represented as
where the bits of are found using the familiar quantizer function
with denoting the characteristic function of a set . The first bit of , and has the residual . We find the later bits and residuals recursively as
Given our assigned bit sequence , , available to us from the values , , we define the numbers
Note that , and the bits , .
that in addition satisfies (40). We construct by showing that each of the functions
are each outputs of ReLU networks of an appropriate size.
To do this, let and define:
the CPwL function which has breakpoints at each of the points
and no other breakpoints, and takes the value on the interval . We also require . Note that has the property
the CPwL function . Observe that the key property of is
Next, we would like to implement quantization by a neural network. However, the function is not continuous, and so we cannot exactly reproduce . Instead, we use a surrogate
We define the surrogate bits for by using in place of in the recursive definition of , described in (41). Because of the choice of , can be used in place of to compute the bits of whenever has the representation
For such a , we have , .
the CPwL function which has exactly the same breakpoints as , see (44), and satisfies
with defined in (42) and .
The function will be the output of a special neural network of width and depth , which is a concatenation of four special networks that we describe below. The top channel of each of these networks is a source channel which simply passes forward the input . Some of the other channels are collation channels and are occupied by zeros in their first layers so that they can be used later for passing forward certain function values.
We want to point out that our construction is probably not optimal in the sense that it does not provide a NN with the best possible minimal width and depth that outputs . In addition, some of the channels in our NN are ReLU free. We have discussed earlier how we can construct a true ReLU network with the same outputs as a network that has ReLU free nodes.
First NN: This network, which we denote by , has depth and for any input outputs the function value . From our remarks on interpolation, see Proposition 3.6, we know that is the output of a special ReLU network of width and depth , where channel three is a collation channel. The CPwL function is the output of a ReLU network of width and depth , which is obtained by concatenating the network for with itself and using as the input to the second of these networks. The third channel is a collation channel, used first to build . Once is computed, it sends this value as an input to the -th layer. Then, it is zeroed out by assigning a weight , and subsequently used as a collation channel to build . It follows from (45) that the output of this network is when the input is . We add eight other channels with zero parameters. These channels will be used later.
and is zero otherwise, since when and when . It follows from (49) that
Now, for , consider one of our points which is not a multiple of , that is, . Then , , and
Since we cannot produce with a ReLU network, we use the surrogate in its place. This leads us to define the following function
This function satisfies the interpolation conditions (43) since the bits , , whenever is one of the points , , where interpolation is to take place. In addition, since for , and , we have
We verify this property when since the verification on the intervals , , is the same. For we have, see (48), , and therefore for , . Thus, see (50), we have
if , then and
and thus (51) is satisfied for these .
if , with , then and
if , , then and
It follows from the definition of that
with , and therefore (51) is satisfied in this case as well.
Fourth and Fifth NNs: These are the networks and outputting and . We augment them with collation channels so that they have width . Since they already have a source channel (channel 1), there is no need to add such a channel.
Classical model classes: smoothness spaces
In order to prove anything quantitative about the rate of approximation of a given target function , one obviously needs to assume something about . Such assumptions are referred to as model class assumptions. We say that a set in a Banach space is a model class of if is compact in . The classical model classes for multivariate functions are the unit balls of smoothness spaces such as Lipschitz, Hölder, Sobolev, and Besov spaces. We give a brief (mostly heurestic) review of these spaces in this section. A detailed development of these spaces can be found in the standard references, see e.g. (?, ?, ?, ?, ?).
As a starting point, we recall that the spaces consist of all Lebesgue measurable functions for which is integrable. We define
This is a norm when and a quasi-norm when . When , one usually takes , the space of continuous functions on with the uniform norm
However, on occasion we, need the space consisting of all functions that are essentially bounded on with
We assume throughout that the reader is familiar with the standard properties of these spaces.
2 Sobolev spaces
We begin by defining smoothess spaces of continuous functions. If is a positive integer then , , is the set of all continuous functions defined on , which have classical derivatives for all with , where . We equip this space with the semi-norm
A norm on this space is given by .
The Sobolev spaces (of integer order) generalize the spaces by imposing weaker assumptions on the derivatives . First, the notion of weak (or distributional) derivatives is introduced in place of classical derivatives. Then, for any , the Sobolev space is defined as the set of all such that for all . We equip this space with the semi-norm
and obtain a norm on this space by
3 Besov spaces
The Sobolev spaces above are not sufficient because they only classify smoothness for integer values . There is a long history of introducing smoothness spaces for any order . This began with Lipschitz and Hölder spaces and culminated with the Besov spaces that we define in this section.
Given a function , , and any integer , we define its modulus of smoothness of order as
where this difference is set to zero whenever one of the points is not in . It is easy to see that for any , we have , when . How fast this modulus tends to zero with measures the smoothness of .
For example, the Lipschitz space for and consist of those functions for which
and the smallest for which this holds is the semi-norm . Again, we obtain a norm on this space by simply adding to the semi-norm.
The Besov spaces generalize the measure of smoothness in two ways. They allow for to be replaced by any and they introduce a finer way to measure decay of the modulus as tends to zero. This finer decay is controlled by a new parameter .
If , and , the space is defined as the set of functions for which
Notice here that the norm is taken with respect to the Haar measure . The case is simply the supremum norm over . The norm on this space is .
The Besov spaces are now a standard way of measuring smoothness. Functions in this space are said to have smoothness of order in with giving a finer gradation of this smoothness. We mention without a proof a few of the properties of these spaces that are frequently used in analysis.
First, notice that when and , these spaces are the spaces. However, the space is not since is used in place of in the definition (54), thereby resulting in a slightly larger space. A second useful remark is that in (54) we could have used any and obtained the same space and an equivalent norm. When we insert into the picture, the requirement for to be in the space gets stronger as gets smaller, namely, we have the following embeddings:
BE1: Let . If and or and , we have with the constant independent of .
BE2: If and then .
We also have the well known Sobolev embeddings for Besov spaces. BE3 Let . For any and , we have that the unit ball , , is a compact subset of whenever .
An often used fact about Besov spaces is that functions in these spaces can be described by certain so-called atomic decompositions. Historically, this began with the Littlewood-Paley decompositions, see (?). In the case of approximation by ReLU networks, the two most relevant decompositions are those using spline functions or wavelets. We discuss the case of spline decompositions. Details and proofs can be found, for example, in (?).
Let be a positive integer and consider the univariate cardinal B-spline of order (degree ), which is defined by
The multivariate cardinal B-splines are defined as tensor products
The splines provide an atomic decomposition for many function spaces and, in particular, the , Sobolev, and Besov spaces. Consider, for example, and denote by the set of those for which the support of nontrivially intersects . Then each has a representation
where the ’s are linear functionals on , and . The representation (57) is not unique since the ’s are not linearly independent. However, we can fix the ’s so that all properties stated below in this section are valid.
We can characterize membership of in a Besov space in terms of the decomposition (57), see Corollary 5.3 in (?). Namely, , , and if and only if has the representation (57) with coefficients satisfying
for , with the obvious modifications when either or is infinity. Moreover, is equivalent to the usual Besov norm. This fact is the starting point for proving many approximation theorems for functions in Besov spaces.
4 Interpolation of operators
Next, we mention how from known upper bounds for approximation error on a model class, we can derive new upper bounds on a spectrum of new model classes by using results from the theory of interpolation of operators. We assume the reader is familiar with the rudiments of the theory of interpolation spaces via the real method of interpolation, see either (?) or (?).
Given two Banach spaces with (for convenience) continuously embedded in , the real method of interpolation generates a family of new Banach spaces , , , which interpolate between them. These spaces are defined via what is called the functional for the pair
where is the norm on and is a semi-norm on When is not continuously embedded in , we use in the definition of .. The space , , , then consists of all , such that
where the norm is taken with respect to the Haar measure . The important fact for us is that for classical pairs of spaces such as and Besov/Sobolev spaces, the interpolation spaces are known and can be used to easily extend known error estimates for approximation. We mention two typical approximation results. By we mean the unit ball of the space . Extend 1: If is a set that provides the approximation error
then for the space , and , we have
Extend 2: If for the Banach spaces continuously embedded in , and the set , we know that
then it follows that for , and , we have
We know that there is an which approximates to accuracy . For this , we have
Here is a simple but typical example of Extend 1. If we establish a bound for approximation of functions in with error measured in , then we automatically get the bound for approximating functions from , , because Lip .
Evaluation of nonlinear methods of approximation
Before embarking on an analysis of the approximation performance of ReLU networks, we wish to place this type of approximation into the usual setting of approximation theory, and thereby draw out the type of questions that should be answered. As we have noted, approximation using the outputs of neural networks with a fixed architecture is a form of nonlinear approximation known as manifold approximation. Given a target function in a Banach space , the approximation is given by , where the two maps
select the parameters of the network and output the approximation, respectively.
Of course, there are many methods of approximation. The question we address in this section is how could we possibly determine if approximation by NNs is in some quantifiable sense superior to other more traditional methods of approximation. Also, what are the inherent limits on the capacity of NNs to approximate, once the number of parameters allocated to the approximation is fixed? To answer such questions, we introduce various traditional ways to compare approximation methods and say with certainty whether an approximation method is optimal among all methods of approximation, or perhaps among all approximation methods with a specified structure. How NNs do under such methods of comparison is not the subject of this section. That topic is dealt with in later sections of this paper.
To begin the discussion, we take the view that an approximation method is a sequence
of nested sets to be used in approximating functions from the Banach space in the norm . Here , in some sense, measures the complexity of . The typical spaces used in practice are the spaces However, at this point, we let be any Banach space of functions on with a norm .
The various methods of approximation are divided into two general categories: linear and nonlinear. A method is said to be linear if, for each , the set is a linear space of dimension , that is, is the linear span of elements from . The standard examples are spaces of polynomials, splines, and wavelets. Note that the term linear does not refer to how the approximation depends on . It only refers to the structure of each , . All other methods of approximation are referred to as nonlinear. For nonlinear methods, a linear combination of elements from may not lie in . There are three prominent examples of nonlinear approximation we wish to mention.
where is the characteristic function of the cell . The partitions are not fixed but allowed to vary within a class of partitions that can be described by parameters. We have already seen an example of this in the case of free-knot CPwL functions of one variable, in which case the partition was allowed to consist of any intevals. In the multivariate case, the allowable partitions are more structured and usually generated adaptively. The rough idea of this form of approximation is to use small cells where the target function is rough and large cells where the function is smooth.
Another widely used example of nonlinear approximation is -term approximation. Let be an unconditional basis for . The set in this case consists of all functions which are a linear combination of at most of these basis elements. Thus, each takes the form
Neural network approximation fits most naturally into a third type of nonlinear approximation known as manifold approximation. In manifold approximation, the elements of take the form
Given an approximation method and , we let
denote the error of approximation of by elements from . Note that gives the smallest error we can achieve using to do the approximation, but it does not address the question of how to find such a best or near best approximation. This is an important issue, especially for NN approximation, that we address later in this section.
An often quoted property of NNs is their universality, which means that as , for all . This is a property possessed by all approximation methods used in numerical analysis. Universality is not at all special and certainly cannot be used to explain the success of NNs.
We do not measure the performance of an approximation method on a single function but rather on a class of functions. In this case, we have the class error
Here, incorporates the knowledge we have about the function or potential functions that we are trying to capture. For example, when numerically solving a PDE, is typically provided by a regularity theorem for the PDE. In the case of signal processing, summarizes what is known or assumed about the underlying signal, such as bandlimits or sparsity.
Note that represents the worst case error. It is also possible to measure error in some averaged sense. This would be meaningful, for example, when the set is given by a stochastic process with some underlying probability measure. For now, we discuss only the worst case error.
A set on which we wish to measure the performance of an approximation method is called a model class. We always assume that is a compact subset of . If the approximation process is universal, then as for every model class . How fast it tends to zero represents how good the sets are for approximating the elements of .
If we are presented with approximation processes given by and respectively, then given a model class , we can compare the performance of these methods on by checking the decay of and as . If the decay rate of is faster than that of as , we are tempted to say that is superior to at least on this model class. However, the question of the computability of the approximant is an important issue and has to be taken into consideration.
To drive home this latter point, the following example is germane. Given a compact set and , let be a finite subset of such that for all . For example, could be the set of centers of an covering of . Going further, we can find a one dimensional manifold that is parameterized by and passes through each point in as runs through $E(K,\Sigma_{1})_{X}\leq\varepsilon(\Sigma_{n})_{n\geq 0}$ so that we can have a meaningful theory. What such restrictions should look like and what are their implications is the subject we address next.
2 Widths for measuring approximation error
The concept of widths was introduced to quantify the best possible performance of approximation methods on a given model class . The best known width is the Kolmogorov width, which was introduced to quantify the best possible approximation when using linear spaces. If is a linear subspace of of dimension , then its performance in approximating the elements of the model class is given by the error defined in (5.1). If we fix the value of , the Kolmogorov -width of is defined as
where the infimum is taken over all linear spaces of dimension . An dimensional space which achieves the infimum in (62) is called a Kolmogorov space for if it exists.
The Kolmogorov -width of a model class tells us the optimal performance possible for approximating using linear spaces of dimension for the approximation. It does not tell us how to select a (near) optimal space of dimension for this purpose nor how to find a good/best approximation from once it is chosen. In recent years, discrete optimization methods have been discovered for finding optimal subspaces. They go by the name of greedy algorithms, see (?), (?), (?). If is a Hilbert space and is a finite dimensional subspace, then we can always find the best approximation from to a given by orthogonal projections. This becomes a problem when is a general Banach space because linear projections onto a general dimensional space may have large norm when is large. Although a famous theorem of Kadec-Snobar says that there is always a projection with norm at most , finding such a projection is a numerical challenge. Also, projecting onto such a linear space does not give the best approximation from the space because the norm of the projection is large.
For classical model classes such as the finite ball in smoothness spaces like the Lipschitz, Sobolev, or Besov spaces, the Kolmogorov widths are known asymptotically when is an space. Furthermore, it is often known that specific linear spaces of dimension such as polynomials, splines on uniform partition, etc., achieve this optimal asymptotic performance (at least within reasonable constants). This can then be used to show that for such , certain numerical methods, such as spectral methods or FEMs are also asymptotically optimal among all possible choices of numerical methods built on using linear spaces of dimension for the approximation.
Let us note that in the definition of Kolmogorov widths we are not requiring that the mapping which sends into the approximation to is a linear map. There is a concept of linear width which requires the linearity of the approximation map. Namely, given and a model class , its linear width is defined as
where the infimum is taken over the class of all linear maps from into itself with rank at most . The asymptotic decay of linear widths for classical smoothness classes are also known. We refer the reader to the books (?), (?) for the fundamental results for Kolmogorov and linear widths. When is not a Hilbert space, the linear width of can decay worse than the Kolmogorov width.
Now, we want to make a very important point. There is a general lower bound on the decay of Kolmogorov widths that was given by Carl in (?). This lower bound can be very useful in showing that a linear method of approximation is nearly optimal. To state this lower bound, we need to introduce the Kolmogorov entropy of a compact set . Given , compactness says that can be covered by a finite number of balls of radius , see Figure 5. We define the covering number to be the smallest number of balls of radius that cover , and we define the entropy of to be the logarithm of this number
The entropy of measures how compact the set is and is often used to give lower bounds on how well we can approximate the elements in and also how well we can learn an element from given data observations. The Kolmogorov entropy of a compact set is an important quantity for measuring optimality, not only in approximation theory and numerical analysis, but also in statistical estimation and encoding of signals and images.
To formulate the lower bounds for widths in terms of entropy, we introduce the related concept of entropy numbers. Given , we define the entropy number to be the infimum of all for which balls of radius cover , that is,
The decay rate of entropy numbers for all classical smoothness spaces in are known.
Carl proved that for each , there is a constant , depending only on , such that
Thus, for polynomial decay rates for approximation by dimensional linear spaces, this decay rate cannot be better than the decay rate for the entropy numbers of . Let us note that for many standard model classes , such as finite balls in Sobolev and Besov spaces, the decay rate of is much worse than . A version of Carl’s inequality holds for other decay rates, even exponential, and can be found in (?).
3 Nonlinear widths
Since NN approximation is a nonlinear method of approximation, the Kolmogorov widths are not an appropriate measure of performance. Many different notions of nonlinear widths, see the discussion in (?), have been introduced to match the various forms of nonlinear approximation used in numerical computations. We shall discuss only nonlinear widths that match the form of approximation provided by NNs.
There are by now numerous papers that discuss the approximation by NNs. They typically provide estimates for for certain model classes . We will discuss such estimates subsequently in §7 and §8. We have cautioned that such results must be taken with a grain of salt since they do not typically discuss how the approximation would be found or numerically constructed. Our point of view is that it is not just an issue of how well approximates , although this is indeed an interesting question, but also how a good approximation would be found. In other words, the parameter selection mapping is equally important.
and the approximation error on a model class by
and we have equality when we choose so that is a best approximation to (assuming such a best approximation exists) from .
A first possibility for defining optimal performance of such methods of manifold approximation on a model class would be to simply find the minimum of over all such pairs of mappings. However, we have already pointed out that this minimum would always be zero (even when ) because of the existence of space filling manifolds. On the other hand, these space filling manifolds are useless in numerical analysis. Consider, for example, a one parameter space filling manifold. By necessity, a small perturbation of the parameter will generally result in a large change in the output, which makes parameter selection for fitting impossible. The natural question that arises is what restrictions need to be imposed on the mappings so that we have a theory which corresponds to reasonable numerical methods. We discuss this next.
4 Restrictions on a,M𝑎𝑀a,M in manifold approximation
The first suggestion, given in (?), for the possible restrictions to place on the mappings , was to require that they be continuous. This led to the following definition of manifold widths ,
It turns out that even with these very modest assumptions on the mappings , one can prove lower bounds for when is a unit ball of a classical smoothness space, e.g. Besov, Sobolev, Lipschitz, and these lower bounds show that manifold approximation is no better than other methods of nonlinear approximation such as -term wavelet approximation or adaptive finite element approximation for these model classes. For example, if we approximate in , with , and is a unit ball of any Besov space that embeds compcatly into , then it was show in (?) that
This should not be used to deduce that manifold approximation, in general, and NN approximation, in particular, offer nothing new in terms of their ability to approximate. It may be that their power to approximate lies in their ability to handle non-traditional model classes. Nevertheless, this should make us proceed with caution.
A stark criticism of manifold widths is that its requirement of continuity of the mappings is too minimal and does not correspond to the notions of numerical stability used in practice. In other words, manifold approximation based on just assuming that are continuous may also not be implementable in a numerical setting. We next discuss what may be more viable restrictions on that match numerical practice.
5 Stable manifold widths
A major issue in the implementation of a method of approximation is its stability, that is, its sensitivity to computational error or noisy inputs. The stability we want can be summarized in the following two properties: (S1) When we input into the algorithm, we often input a noisy discretization of , which can be viewed as a perturbation of . So, we would like to have the property that when is small, the algorithm outputs which is close to . A standard quantification of this is to require that the mapping is a Lipschitz mapping from to . Notice that in this formulation the perturbation should also be in .
If satisfy (67)-(68), then obviously (S1) and (S2) hold, where the Lipschitz constant in (S1) is .
Imposing Lipschitz stability on leads to the following definition of stable manifold widths
6 Bounds for stable manifold widths
Both upper and lower bounds for stable manifold widths of a compact set are given in (?). These bounds are tight in the case when the approximation takes place in a Hilbert space. Approximation in a Hilbert space is often used in applications of NNs.
Lower bounds for the decay of stable manifold widths in a general Banach space are given by the following Carl’s type inequality, see (64), which compares with the entropy numbers . Specifically, for any , we have
This shows that whenever the stable manifold widths of a model class tend to zero like , , then the entropy numbers of must have the same or faster rate of decay. Similar bounds are known when the decay rate , , is replaced by other decays, see (?). In this sense, the stable manifold widths cannot tend to zero faster than the entropy numbers of .
The inequalities (69) give a bound for how well manifold approximation can perform on a model class once Lipschitz stability of the maps is imposed. One might speculate, however, that in general may go to zero faster than . This is not the case when is a Hilbert space, since in that case for any compact set , we have the estimate
proved in (?). This is a very useful information since it is often relatively easy to compute the entropy numbers of a model class . In addition, it is also a very useful result for our, yet to come, analysis of NN approximation.
According to the Kirszbraun extension theorem, see Theorem 1.12 from (?), the mapping can be extended from to the whole , preserving the Lipschitz constant 1. The last step is to define on , , as
It is now easy to see that the approximation operator gives the desired approximation performance since, with a suitable choice of , we have
Therefore, we have proved (70). Let us remark however that is not very constructive and that it is generally difficult to create Lipschitz mappings that achieve the optimal performance in stable nonlinear widths.
7 Weaker measures of stability
(SP1) The mapping , is Lipschitz. We can even weaken this further to requiring only , , for some . This is known as Lip stability.
It follows that for ,
where we used (71). Since is Lipschitz, we obtain
Now, since the balls of radius centered at the are a covering of , we have that
For example, the above derivation shows that whenever there are mappings satisfying (SP1)-(SP3), then we have the Carl inequality
Indeed, we take and use (72) to find which gives (73).
8 Optimal performance for classical model classes described by smoothness
Although the definition of manifold widths places very mild conditions on the mappings , it still turns out that these conditions are sufficiently strong to restrict how fast tends to zero for model classes built on classical notions of smoothness described by smoothness conditions such as Sobolev or Besov regularity. For example, if , with , is any Besov space that lies above the Sobbolev embedding line for , then it is proven in (?) that
with the constants in this equivalence depending only on .
It turns out that the decay rate can be obtained by many methods of nonlinear approximation such as adaptive finite elements or -term wavelet approximation. The main message for us is that even with this mild condition of imposing only continuity on the maps , we cannot do better than the rate for these classical smoothness classes when using manifold approximation. In particular, this holds for NN approximation with the restriction of continuity on the mappings associated to the NNs.
9 VC dimension also limits approximation rates for model classes
The results we have given above provide lower bounds on how well a model class can be approximated by a stable manifold approximation. If we remove the requirement of stability, it is still possible to give lower bounds on approximation rates for model classes if the approximation method is made up of sets which have limited VC dimension. For such results, one needs some additional assumptions on the model class . We describe results of this type in this section.
Suppose is a model class in with . A common technique in proving lower bounds on the Kolmogorov entropy or widths of is to exhibit a function with compact support for which the normalized dilate
is in , provided and are chosen appropriately. The function is called a bump function. By choosing large, one concentrates the support of but of course this is at the expense of making small in order to guarantee that the resulting is in . The small support of guarantees that the shifted functions , , are also in and these functions have disjoint supports, provided is not too large and the ’s are suitably spaced out in . It then follows that for any assignment of signs , , the function
is also in for a proper choice of . One then uses the rich family of functions as runs over the sign patterns to show that the Kolmogorov entropy of must be suitably large.
This strategy can be used to bound from below how well a model class can be approximated by sets with limited VC dimension. For illustration, we consider the simplest example where , with being a positive integer, and measure approximation error in the norm . If we approximate the functions in by using a set with , then we claim that there is a constant such that
Now, to prove (76), we take and obtain functions , , with disjoint supports. Then, for each choice of sign patterns the function from (75) is in and , . Now is approximated by an to accuracy . If were smaller than , then the function would carry the sign pattern of the at each . Hence, the points , , would be shattered by . Since by assumption , this is not possible, and we must have . Since we have that , this proves (76).
This argument can also be used to prove that there is an absolute constant depending only on , such that for , with , , we have
whenever the VC dimension of is at most . We leave the proof to the reader.
The logarithm in (78) can be removed when .
Notice that in the case of (78), the lower bound can be stated as , where is the number of parameters used to describe . Thus, in this case, save for the logarithm, we cannot achieve any better approximation rates than that obtained by traditional linear methods of approximation. We discuss later in §7 what rates have been proved in the literature for one layer networks.
In the case of (79), the lower bound is of the form , where is the number of parameters used to describe the space . The factor in the exponent leaves open the possibility of much improved approximation rates (when compared with classical methods) when using deep networks. We shall show in §8.7 that these rates of approximation are attained.
We close this section by mentioning that the use of VC dimension to bound approximation rates from below seems to be restricted to the case when approximation error is measured in the norm . This makes one wonder if there is a concept analogous to VC dimension suitable for approximation when .
10 Another measure of optimal performance: approximation classes
There is another important way to measure the performance of an approximation method by looking at the set of all functions which have a given approximation rate as . Let be a sequence of positive real numbers which decrease monotonically to zero. We define
and further define as the smallest number for which (80) holds. The larger this set is, the better the approximation method is.
The case when is the most often studied since it corresponds to the rates most often encountered in numerical scenarios. In this case, is usually denoted by
A major chapter in approximation theory is to characterize the approximation classes for a given approximation method. The main theorems of approximation theory characterize for polynomial and spline approximation. Such characterizations are also known for some methods of nonlinear approximation.
As we shall see, we are far from understanding the approximation classes for NN approximation. However, some useful results on the structure of these classes can be found in (?).
Approximation using ReLU networks: overview
One of the impediments to giving a coherent presentation of the approximation properties of the outputs of neural networks, as the number of parameters increases, is the great variety of possible architectures of the networks. Namely, when examining the approximation efficiency, we can fix and let change, or fix and let change, or let both change simultaneously. We can also vary the architecture by allowing full connectivity or sparse connectivity between layers. We may also impose further structure on the weight matrices, leading, for example, to convolution networks. Moreover, we can as well consider a variety of activation functions .
While each such setting is of interest, we primarily concentrate on two cases of ReLU networks. The first is the case that most closely matches classical approximation, the set as . We shall see that even this case is not completely understood. At the other extreme is the case when we take the width to be some fixed constant and let . This is a most illuminating setting in that we shall see a dramatic gain in approximation efficiency when the depth is allowed to grow. This is commonly referred to as the power of depth.
To provide a unified notational platform, we use for the set under consideration, where is equivalent to the number of parameters being used. For example, we can take or since both of these sets depend on a number of parameters proportional to . Our goal is to understand how the family performs as an approximation tool.
In what follows in this section, we consider the set restricted to the domain . Recall that each function is the output of a neural network with at most parameters. We consider the error of approximation to be measured in an norm, . Therefore, for , we are interested in the error of approximation
when is one of the nonlinear sets and . In the case , we assume that is continuous and the error is measured in the norm, and so the results hold uniformly in .
Note that using , , norms to measure error does not match the usual measures of performance of classification algorithms, where the main criteria is probability or expectation of misclassification, see (?). This is an important distinction that we unfortunately will not address because of a lack of definitive results. It may be that this distinction is in fact behind the success of NNs in the learning environment.
The results we prove can be extended to approximation in for , but this requires some technical effort we want to avoid. We concentrate on the three most important cases (the case of uniform approximation), the case which is prevalent in stochastic estimates, and the case which monitors average error. We always take the spaces with Lebesgue measure. Let us also remark that the results we derive hold equally well for general Lipschitz domains taken in place of . If we fix the value of , the results we seek are of the following two types.
Model class peformance: For a model class , we have earlier defined
Our interest is to describe the decay of this error (with estimates from above and below) as . There are two types of model classes that are of interest. The first are classical smoothness classes such as the unit ball of a Lipschitz, Hölder Sobolev, or Besov spaces, see §4. In this way, we can compare the approximation properties of NNs with more standard methods of approximation and see whether NNs offer better performance on these classical model classes.
A second type of results of interest is to uncover new model classes for which NNs perform well and classical methods of approximation do not. Such new model classes would help clarify exactly when NN approximation is beneficial. Motivation for these new model classes should come from the intended application of NN approximation. Such results might explain why NNs perform well in these applications.
Characterization of Approximation Classes: A second category of results that is of interest would be to understand the approximation classes for NN approximation. Recall that these classes, see §5.10 for their definition, consist of all functions whose approximation error satisfies
with the smallest defining .
We would like to know which functions are in . While a precise characterization of these classes is beyond our current understanding of NN approximation, the results that follow give sufficient conditions for a function to be in such a class. In contrast, for many types of classical approximation, both linear and nonlinear, there are characterizations of their corresponding approximation classes. Such characterizations require what are called inverse theorems in approximation theory. An inverse theorem is a statement that whenever , we can prove that is in a certain Banach space .
Consider, for example, the case of approximation in . An inverse theorem is proved by showing an inequality of the form
For example, if we consider approximation by trigonometric polynomials of degree in one variable, in the metric , one inequality of this type is the famous Bernstein inequality for trigonometric polynomials
which holds for any trigonometric polynomial of degree . So in this example, and .
Such inverse theorems are not known for NN approximation save for the case of for certain activation functions , including ReLU. Thus, there is quite a large gap in our understanding of NN approximation as compared to these more classical methods. It is of major interest to establish inverse inequalities for the elements in when is a set of outputs of a NN.
Approximation using single layer ReLU networks
We have discussed in §3.2.1 the structure of . Each function is a CPwL function in variables of the form
In spite of the simplicity of the representation (82), the set is quite complicated save for the case , see §3.1.1. First of all, the possible partitions that arise from hyperplane arrangements are complex in the sense that the cells are not isotropic, the number of cells can be quite large, and there is not a simple characterization of these partitions. This is compounded by the fact that, as we have previously discussed, not every CPwL function subordinate to a partition given by an arrangement of hyperplanes is in . For example, this set does not contain any compactly supported functions. This is in contrast to the typical applications of CPwL functions in numerical PDEs. Thus, is a complex, but possibly rich nonlinear family. We shall see that this complexity inhibits our understanding of its approximation properties.
Keeping in mind the discussion in the previous section, there are three types of results that we would like to prove in order to understand the approximation power of , measured in the norm, . Problem 3: Give matching upper and lower bounds for when is one of the classical model classes such as unit balls of Lipschitz, Hölder, Sobolev, and Besov spaces. We shall see that, save for the case , this problem is far from being solved.
As we have previously stressed, the partitions generated by hyperplane arrangements are complex and not well understood, with cells that are possibly highly anisotropic. This suggests the possibility of being able to approximate functions which are not described by classical isotropic smoothness and leads us to expect new model classes that are well approximated by . Problem 4: Describe new model classes of functions that are guaranteed to be well approximated by . Some advances on Problem 4 have been made, centering on the so-called Barron classes that we discuss in §7.2.3.
Finally, the most ambitious approximation problem for is the following. Problem 5: For each and , characterize the approximation class consisting of all functions for which
Nothing is known on this last problem when , and we are skeptical that any definitive result is around the corner for the case of general .
In order to orient us to the type of results we might strive to obtain on these problems for general , we begin in the next section by discussing the case , where we have the most extensive results and the best understanding of approximation from these spaces.
Here, we measure approximation error in with and domain . The classical model classes for are finite balls in the Lipschitz, Hölder, Sobolev, and Besov spaces. The latter spaces are the most flexible for measuring smoothness and the approximation properties, for all of the other smoothness classes can be derived from them. So, we restrict our discussion to the model classes , , which have smoothness of order . These spaces were introduced and discussed in §4.3, where we have noted that these spaces are compactly embedded in when , i.e., when these spaces lie above the Sobolev embedding line, see Figure 4. They are not embedded in if they lie below the embedding line.
The following theorem summarizes the results known about approximating Besov classes in the case .
Let be the unit ball of the Besov space . If and this space lies above the Sobolev embedding line for then
Let us elaborate a little on what this theorem is saying. First, note that the sets for which we obtain the approximation rate allow the smoothness describing to be measured in , where . When , the result does not need to exploit the nonlinearity of in the sense that the approximation rate can be obtained already by using linear spaces corresponding to fixing the breakpoints in to be equally spaced on $\tau
A couple of simple examples may be in order. Consider approximation in and smoothness of order . Obviously, the space Lip 1 is compactly embedded in and the approximation rate is , , when . Note that Lip is not a Besov space but is continuously embedded in and the latter space is covered by the theorem. Hence Lip also is. We can obtain the approximation rate by taking the breakpoints equally spaced and thereby using a linear subspace of . The Sobolev space is also contained in , but not compactly. Nevertheless, its unit ball has the approximation rate . The Sobolev spaces , , have unit balls that are compact in and the theorem gives that they also have the approximation rate , . Recall that for to be in Lip 1 requires that it has bounded derivative , while only requires . For example, the function , , is in if is small enough, but this function is not in Lip 1. The way one gets good approximation of by is to put half of the breakpoints of the output near and the remaining half equally spaced in . Thus, for these Sobolev spaces one truly needs the nonlinearity of . To achieve the optimal approximation rate, we need to choose the breakpoints to depend on , and thus we cannot choose them in advance.
Finally, let us remark why we have the restriction . We are approximating locally by linear functions. A function with smoothness of order would need to use locally polynomials of degree higher than one to improve its local error of approximation (think of Taylor expansions). Hence, when has smoothness of order , we do not improve on the rate , , which we already have for functions with smoothness of order .
1.2 Approximation classes for d=1𝑑1d=1
One of the crowning achievements of nonlinear approximation at the end of the last century was the characterization of the approximation classes for several classical methods of nonlinear approximation, including free-knot spline, -term wavelet, and adaptive piecewise polynomial approximation. The key to establishing these results was not only to give upper bounds for the error in approximating functions from Besov spaces but also to prove certain inverse theorems that say if a function can be approximated with a certain rate , , then must possess a certain Besov smoothness. These inverse theorems should not be underestimated since they allow precise characterization of approximation classes.
In the case of approximation using CPwL functions, the inverse theorems were provided by the seminal theorems of Pencho Petrushev, see (?). The approximation space is precisely characterized, provided and , with used in place of when . In this case, is a certain interpolation space, see (?). Since we do not want to go too deeply into interpolation space theory here, we simply mention that is sandwiched between two Besov spaces of smoothness order . More precisely, if , and are fixed, and , then for all , we have
Since this result may be difficult to digest at first glance, we make some comments to explain what these embeddings say. First, recall the relation of Besov spaces to the Sobolev embedding line, see Figure 4. For a fixed value of , all spaces appearing on the left side of the embedding (84) are compactly embedded in the space , where we are measuring error. The left embedding says that any function in one of these spaces is in , and hence has approximation error decaying at the rate . Note that these spaces get larger as we approach the embedding line. The right embedding says that we cannot allow to be smaller than ; in fact if is smaller than we do not even embed into . Besov spaces that appear on the embedding line itself may or may not be compactly embedded in , depending on . They are compactly embedded if is small enough.
2 Results for d≥2𝑑2d\geq 2
For approximation in , it is known that when , we have
provided . The case is given in (?), and the general case is considered in (?).
If we wish to characterize the approximation performance of on the model class , then we would need to establish lower bounds for the approximation error that match those of (85). Such bounds are plausible but seem not to be known. However, there are lower bounds for approximating by general ridge functions given in (?), which give for our setting and , the lower bound
While the results given above are less than satisfactory, because of the lack of matching upper and lower bounds, the situation becomes even worse when we seek results that show the benefits of the nonlinear structure of the sets , . As we know from the case , nonlinear methods of approximation should allow smoothness to be measured in the weaker norms while retaining the same approximation order. Namely, the question is what are the approximation rates when is the unit ball of a Besov space that is above the Sobolev embedding line for . In contrast to the case , we do not know results that quantify the performance of , for the Besov spaces that compactly embed into .
When we consider approximation in , , we are only aware of results for given in (?). These are only stated for the unit ball of Lip 1 with approximation error measured in the norm of , and take the form
In other words, modulo logarithms, the approximation rate of is . It is of interest to remove these log terms.
We can derive bounds on the approximation rates for the model classes , , from the known bound by using interpolation theory, see Extend 1 in §4.4, which gives the bound
One expects that these results also extend to error estimates for approximation by of the unit balls of the smoothness spaces for some range of larger than one. However, these do not seem to be found in the literature. Equally missing are results for approximation in when . Moreover, none of the known results reflect the expected gain from the fact that is a nonlinear method of approximation.
2.3 Novel model classes for single layer approximation
As we have noted earlier, there is much interest in identifying new model classes for which NN approximation is particularly effective. One celebrated model class of this type was introduced by Andrew Barron in (?). This model class and its corresponding approximation results are nicely explained in the exposition (?). The most recent results on NN appproximation of this class of functions can be found in (?) and (?). We limit ourselves to describing how these model classes fit into the themes of this article.
Notice that (86) imposes additional conditions over just requiring that is square integrable. Namely, (86) requires the decay of as the frequency gets large. It is easy to check that this is equivalent to requiring that has a gradient (in the weak sense) whose Fourier transform is in .
Barron initially showed that for any sigmoidal activation function the approximation family approximates the model class in the norm of with the following accuracy
Barron’s result has spirited a lot of generalizations and applications, and even the introduction of new Banach spaces, see (?). Important generalizations of (87) were given in (?), where it was shown that the above result for the class holds for approximation in , , and moreover, the rate of approximation can be improved to , where is smallest even integer . Further improvements on approximation rates for Barron classes and their generalizations have been given through the years. We refer the reader to (?) for the latest information.
We will not dig too deeply into the known approximation rates for Barron classes and their generalizations here. Rather, we confine ourselves to some comments to properly frame these results in the context of nonlinear approximation. Let be a Hilbert space. We say that a collection of functions from is a dictionary if each has norm one and whenever , then so is . Given such a dictionary , we consider the closed convex hull of . A fundamental result in approximation theory is that whenever , then there exists with the , such that
There is a constructive method to find such a , known as the orthogonal greedy algorithm, see (?).
Notice that neither the constant nor the form of the decay in (87) depend on . This should be compared with approximation for Sobolev classes where the rates decrease and the constant explodes in size. However, this must be viewed in the light that the condition for membership in gets much stronger as gets large. This class is analogous to requiring that have a Fourier series (in variables) whose coefficients are absolutely summable. Another important point is that the proof of (87) exploits nonlinear approximation since the terms from the dictionary used to approximate are chosen to depend on .
Approximation using deep ReLU networks
When error is measured in an norm, , deep NNs approximate functions in the classical model classes (such as Lipschitz, Hölder, Sobolev and Besov classes) at least as well as all of the known methods of nonlinear approximation, see §8.6.
For all classical model classes, deep NN approximation gives error rates dramatically better than all other standard methods of nonlinear approximation, see §8.7.
There are novel model classes, built on the ideas of self similarity, where NNs provide approximation rates not available by standard approximation methods, see §8.10.
In this section, we describe what is perhaps the most common method of obtaining estimates for deep NN approximation. It is based on two principles. The first is to show that the target function has a decomposition in terms of fundamental building blocks with a control on the coefficients in the decomposition. These building blocks could be wavelets or some of their mathematical cousins, such as shearlets or ridgelets, or they could be global representations such as power series or Fourier decompositions. For functions in classical smoothness spaces, we often know the existence of such decompositions with quantifiable bounds on the coefficients of . The second step is then to show that each of these building blocks can be captured very efficiently (usually with exponential accuracy) by deep networks.
These two principles can then be put together in order to give quantifiable performance for approximation using deep NNs. This technique appears often in the literature. A partial list of prominent papers using this method are (?), (?), (?), (?), (?), (?), (?), (?), (?), (?).
We formalize the above mentioned procedure by considering any Banach space and representing as , where the ’s are scalars, , and . Then, we can bound the error in approximating by its partial sum by
The bound (89) is quite crude and can be improved in many ways. For example, we can give a better control on depth needed, when each is a composition of the same univariate function . We shall use this fact in what follows and so we formulate it in the following proposition.
Proof: Let be a neural network with width and depth , with input and output dimension one, whose output function is . We concatenate with itself times to obtain the network of width and depth . Note that the -th layer of can output . We add one collation channel to , whose nodes pass value zero until layer , where its node collects . This value is then passed forward until layer , where is added, so that is now held in the node of this channel for layers, . We continue in this way. Then, we output from the -th layer.
In deriving an estimate like (89), it is not necessary to assume that the functions , , but merely that the ’s are approximated sufficiently well by , as we see in the next proposition.
Proof: The error estimate (90) follows from the fact that
The network that outputs is obtained the same way as described above.
In this section, we shall use the following theorem.
Proof: Let be the network which outputs , and let us denote by the matrix of input weights of , and by the biases of its first layer.
We build a special network with width and depth to output . Its first channels are source channels to push forward . The next channels will be the channels of , and the final channel will be a collation channel to form the sum defining .
The network consists of copies of placed next to each other. We feed the source channels to the copy of , . For this copy we use input matrix and bias for its first layer. The nodes of the collation channel forward zeroes up to layer , where the output of the first copy of is entered and then forwarded. The output of the copy is multiplied by through modification of the output weights of , and forwarded to the node of the collation channel if , where it is added to the current sum in that channel and then the result is forwarded. When the output of the -th copy is outputted together with the content of the collation channel to produce .
2 Approximation of products
We turn next to showing how to approximate certain simple building blocks with exponential accuracy using deep ReLU networks. These building blocks include monomials, polynomials, tensor products, and B-splines. An important tool in establishing such results is to show how one can approximate products of functions, which is our next item of interest.
Let be the hat function introduced in (16). We begin with the well known formula It is not clear who was the first to observe this formula, but it appears already in (?).
Let us note that we can also represent by
These two representations of show that
We now prove the following univariate result.
Since , the bound (95) follows from
whereas (96) follows from the fact that each has Lipschitz norm .
Let us mention that there are many functions other than for which explicit formulas like (92) hold. These will be discussed in §8.10. For now, we want to examine how we can capture higher order monomials from the above results. First, we begin by showing how we can implement multiplication using deep ReLU networks. We start with the simple formula
We can construct a neural network with input dimension which outputs the function with high accuracy.
For , we define for the function
and prove the following properties of .
For each , for .
Proof: First, we show that for . Indeed, this follows from (94) since for ,
To show that , we start with
Since is subadditive, i.e., , we have
We now replace each term appearing in (100) by the right side of (101). The result is a telescoping sum. Since , this telescoping sum gives
Next, we observe that approximates with exponential accuracy.
Proof: Let be the network of width and depth which outputs , see Proposition 8.4. We now construct a network which inputs and outputs . First, we add a source channel to to push forward ( already has a source channel to push ). Then, we place 3 copies of this extended network next to each other. We output the three terms from (98) in the collation channel of , and produce . The new network has width and depth . From (95), we have .
Finally, we check (102) for . The case is the same. We have , and modulo a set of measure zero,
where because of (96). The proof is completed.
In general, we can approximate any product
up to exponential accuracy, using outputs of ReLU neural networks. We write
denote , see (99), and recursively define
It follows by induction, using Proposition 8.5, that , and therefore is well defined. Then, the following theorem holds.
In particular, , as long as .
Proof: For , we construct a network of width which takes the inputs and outputs (when , this is the network for ). Its first layers are the same as the network that inputs and outputs , except that we add an additional channel to push forward . We then follow this with the network for using as inputs and . This network will have width and depth as desired.
Next, we fix and prove (103) by induction on . The case is covered by Proposition 8.6 with . To advance the induction hypothesis, we assume that we have proven the result for some with constant , We write (with the obvious abbreviation of notation)
We now use (102), to conclude that . Inserting this into (104) gives
The recurrence formula , , with initial value , has the solution
This completes the proof of the theorem.
3 Approximation of polynomials
Note that here we can keep the width of the network bounded by rather than because the are repeated; we leave the details to the reader.
obtained from (105). There are several savings that can be made in the size of the network in such constructions by balancing the size of with the size of the networks for the when given a desired target accuracy.
Constructions of NN approximations to polynomial sums have been employed to prove results on approximating real analytic functions using deep ReLU networks. We do not formulate those results here but rather refer the reader to the papers (?) and (?) for statements and proofs.
4 Approximation of tensor products
Tensor structures are a very effective method for approximation in high dimensions. It is beyond the scope of this article to lay this subject out in its full detail. We simply wish to point out here that a rank one tensor product
is well approximated in , , whenever the univariate components are well approximated. The starting point for this is the following simple proposition.
We make two remarks on the above proposition:
If instead of , then by using Remark 8.1, we obtain an in the same ReLU space but the accuracy of approximation is now lessened by the factor .
If the ’s are not in the designated ReLU space, but are rather only approximated by , , from the designated ReLU space to an accuracy , then the function is in the designated ReLU space and we can write
where the first term does not exceed the sum of the errors
5 Approximation of B-splines
In our presentation of classical smoothness classes of functions given in §4, we have stressed that the elements in have certain atomic decompositions and their membership in is characterized by the decay of their coefficients in such representations. Thus, if we can show that the atoms in such a decomposition are well approximated by NNs, then we can obtain bounds for NN approximation of . The aim of the present section is to show how this unfolds when we choose B-splines as the atomic representation system.
with the constant depending only on and . Moreover, the support of is contained in that of .
Proof: This is proved by approximating in succession the functions
where is the univariate B-spline. Our results of the previous sections on approximating products were stated for approximation on and now we want approximation on . This is done by using Remark 8.1 and changes the estimates by a constant depending only on and . We assume such changes without further elaboration in what follows. All constants appearing in the proof depend at most on and .
6 Approximation of Besov classes with deep ReLU networks
With the results of the previous section on B-spline approximation in hand, we can now show that deep neural networks are at least as effective as standard nonlinear methods (modulo logarthms), such as adaptive FEMs or -term wavelets, when approximating the classical smoothness spaces (Sobolev and Besov). The ideas used in the presentation below are put forward in the references (?), (?), (?).
Let and . Suppose , , is the unit ball of a Besov space lying above the Sobolev embedding line for with , that is
Proof: We only treat the case and leave to the reader to make the necessary changes for . We fix and . We can assume since this is the largest unit ball for the given , and . We can further assume that is arbitrarily small since the Besov spaces of order get larger as we approach the Sobolev embedding line which corresponds to .
To prove the theorem, it is sufficient to prove that it holds for with a sufficiently large positive integer. We take and let denote the multivariate tensor product B-spline of order . We recall the notation for dyadic cubes, for dyadic cubes such that is nonzero on , for these cubes at dyadic level (they have measure ), and .
From (57) and (58), we know that any has the representation
and estimate its cardinality from (119). We derive that
It follows from (121) that if , then , and therefore
We will now replace some of the ’s from (118) by approximants from , where the nonnegative integers will be chosen the same for each (as we shall see below). The ’s that are not approximated are associated with .
where here and later in this proof all constants depend only on and . According to Proposition 8.9, we can also assume that is zero outside the support of .
and proceed to show that provides the needed approximation if we choose appropriately.
In preparation for the choice of the , we first estimate how well approximates . If we denote by , , using (124) and the fact that , we obtain,
For the definition of , let us introduce the notation
For every , , we choose to be the smallest non-negative integer such that
where we used (121) for the last inequality. It then follows from (118) that
The index in the second sum in (128) has upper bound , where is defined by the equation
because when , see (127). Later, we shall use the fact that
For , takes its maximum value at which is
where we used the definition of and (127). Therefore, we have the estimate
where in the first sum we used the fact that
because , and the second sum used that
Obviously, the first sum on the right does not exceed , and so we concentrate on the second sum. We first want to see what the exponent is in that sum. From (130), we have
We substitute the latter relation into (131) and obtain, after change of index and using (130),
This gives the bound we want and proves the theorem.
Before proceeding on, we make the following remarks concerning the above theorem and its proof.
7 Super convergence for deep ReLU networks
In this section, we present some very intriguing results on approximation by NNs that show quite unexpected rates of approximation for certain classical model classes described by smoothness. The initial results were given in (?) for the model classes , on , and were later extended to more general model classes , , in (?). Our aim in this section is to show how these super rates are established in the simple case of univariate functions in Lip 1, and leave the reader to consult the above references for the treatment for functions of variables and higher smoothness. At the end of this section, we place these results into perspective and formulate some related questions.
Proof: We use the same notation as in §3.6.3. Namely, we define ,with an even positive integer and set , , and , . Given , as a first step, we take to be the CPwL function with breakpoints precisely the ’s, , which interpolates at the , . Then, has the following three properties:
.
.
Now, consider the function . It vanishes at each of the , , and with . We next show that there is a sequence of , , such that , defined recursively by and
Indeed, if , , then , and we have
because of the Lipschitz properties of , the properties of , and (135). This in turn would prove the theorem.
So we are left with finding a sequence such that (135) is valid. It is enough to show how to define this sequence for since for it is defined similarly. We choose the sequence and the corresponding and verify (135) recursively. We first choose so that is closest to for this choice of the two possible values . Clearly, since , for we have the inequality . In other words, we have verified (135) for .
Assume now that have been chosen and the corresponding have been shown to satisfy (135). We now choose so that is closest to . Since changes by at most in moving from to , this choice will also satisfy (135). So, we are left to verify that . Since is even, for some integer . In addition, we have , and therefore we must have . Thus, we showed the existence of a sequence with the required properties. The proof of the theorem is completed.
In spite of the negative comments just put forward, the theorem is intriguing and brings up several questions that we now discuss. The first natural question is in what generality does this super convergence hold. We have already mentioned that Yarotsky proved it for multivariate functions of variables. He also proved a general result which gives that the theorem holds for Lip spaces, . A generalization of this theorem is provided in (?). It shows that the set can be replaced by the unit ball of , , for any . However, in the latter presentation there is a loss of logarithm in that the proven approximation rate is , .
Next, let us remark that the results of §5.9 and Theorem 3.9 give that for the model classes we have the lower bound
So, at least for the Lipschitz spaces, we have matching upper and lower bounds, and therefore a satisfactory understanding of the approximation properties of deep NNs for these classes.
The above results were limited to approximation in , , and the Sobolev spaces . What happens when the approximation takes place in , , and what happens for general Besov spaces that compactly embed in ? We show in this section that we can obtain super convergence results in this case as well by using results from the theory of interpolation spaces.
for any , with , , and depending only on and .
Proof: This is proved by using the K-functionals of interpolation theory. To keep the presentation simple and to just show the ideas of how this is done, we limit ourselves to proving one result of the above form when and with the approximation taking place in . Instead of Besov balls, we use the unit balls , of the Sobolev spaces. After presenting this example, we give in Remark 8.4 an outline of the proof of the general result stated in the theorem.
with an absolute constant. We take in going further. Now, let approximate in with the accuracy of the first statement in (139), and let approximate with the acccuracy of the second statement. Then and
In this case , so this is the desired inequality. Moreover, since , we also have
We outline the changes necessary to prove the general case in the statement of the theorem. Now, we want to measure approximation error in , , not just . Of course, the error of approximation in of a function is smaller than that in . We use analogues of (139) for approximation in and two Besov balls. The first is , where we use Theorem 8.10 to get the approximation rate . Here, we can choose so that we are as close to the Sobolev embedding line as we want (but not on it). The second inequality is the super convergence result for , . For this, we use the generalization of Theorem 8.11, as given in (?), which gives the super approximation rate . We now interpolate between and to obtain the theorem for approximation in the fixed space. The reason we have the given restriction on is because we cannot take directly on the Sobolev embedding line. Figure 7 may be useful for the reader to understand this theorem.
9 A summary of known approximation rates for classical smoothness spaces
We want to address what we know regarding the following problem.
Problem 6: For each model class which is the unit ball of a Besov space which lies above the Sobolev embedding line for , determine asymptotically matching upper and lower bounds for , . Even for the most favorable case , we only have a satisfactory answer to this question when , in which case the optimal rate is , . The above results on super convergence provide the upper bounds. The lower bounds follow from the derivation of lower bounds on approximation rates using VC dimension, given in §5.9. Going further with the case , the above results only provide a complete description of approximation rates when because of the the appearance of a logarithm in the extension of Yarotsky’s results given in (?).
When we move to the case , the situation is even less clear. First, Theorem 8.12 does give a super rate. However, we have no corresponding lower bounds that come close to matching this rate because we can not use VC dimension theory for approximation. In summary, for all Besov spaces that compactly embed into , we obtain error bounds for approximation in strictly better than classical methods. What is missing vis a vis Problem 6 is what are the best bounds and how do we prove lower bounds for approximation rates in , .
10 Novel model classes
While the performance of NN approximation on the classical smoothness spaces is an intriguing question that deserves a full and complete answer, we must stress the fact that such an answer will not provide an explanation for the success and popularity of NNs in their current domains of application, especially in deep learning. Indeed, the problems addressed via deep learning typically have the feature that the functions to be captured are very high dimensional, that is, the input dimension is very large. Since all of the classical model classes built on smoothness have large entropy and suffer the curse of dimensionality as gets large, they are not appropriate model classes for such learning problems. This amplifies the need to uncover new model classes that do not suffer the curse of dimensionality, that are well approximated by outputs of NNs, and are a good match for the targeted application. We must say that little is formally known in terms of rigorously defining new model classes in high dimension, showing that they have reasonable entropy bounds, and then analyzing their approximation properties by NNs. However, several ideas have emerged as to how such model classes may be defined. We mention some of those ideas here with the intention to outline a road map of how to possibly proceed with defining model classes in high dimensions.
First, let us say a few words about the curse of dimensionality. One frequently hears the claim that a certain numerical method ‘breaks the curse of dimensionality’. There are two components to such a statement. The first is that the numerical problem under study is such that it can be solved in high dimensions without suffering adversely from dimensionality. The second is that a particular numerical method has been found that actually does the job.
In the setting of numerical methods for function approximation, the first statement has to do with the model class assumption on , or the model class information that can be derived about from the context of the problem. For example, when solving a PDE numerically, the model class information is usually given by a regularity theorem for the solution to the PDE. In other words, it is the model class that determines whether or not the problem is solvable by a numerical method that avoids the curse of dimensionality.
Heuristically, it is thought that the crucial factor on whether or not a given model class suffers from the curse of dimensionality is its Kolmogorov entropy in the metric where the error is to be measured, see §5.2 for the definition of this entropy and the entropy numbers . There is not always a clear cut mathematical proof that entropy is indeed the deciding factor. This lack of clarity stems from our vagueness in describing what is an allowable numerical method. This returns us back to the use of space filling manifolds in approximation. We have already noted that such manifolds have the capacity to approximate arbitrarily well. But are they a fair method of approximation? Implementing such a manifold numerically as an approximation tool requires an inordinate amount of computation. So really, the computational time to implement the numerical method is an issue. This is well known in the numerical analysis community, but seems to be not treated sufficiently well in the learning community. The latter would involve statements about how many steps of a descent algorithm are necessary to guarantee a prescribed accuracy.
We have touched on this subject in §5.6, where we have introduced stable methods of approximation. The introduction of stability was made precisely to quantify when a numerical method could be implemented within a reasonable computational budget. Under the imposition of stability in manifold approximation, we have shown that indeed the entropy of governs optimal approximation rates.
Regarding the second factor, the question is whether we can put forward a concrete numerical scheme which can approximate the target function with a computational budget which does not grow inordinately with the dimensionality . In this sense, it is not only an issue of how well we can approximate a given using a specific tool , but whether we can find an approximant within a reasonable computational budget.
10.2 Model classes in high dimension
With these remarks in hand, our quest is to find appropriate model classes for high dimensional functions which have reasonable entropy when is large and yet match intended applications. In this context, it is allowable for the entropy of the model class to grow polynomialy with , but not exponentially.
The search for appropriate high dimensional model classes has carried on independently of deep learning or NN approximation, since it has always been a driving issue whenever we are dealing with high dimensional approximation. We next mention some of the ideas that have emerged over the recent decades on how to possibly define high dimensional model classes and how these ideas intersect with NN approximation. Model classes built on sparsity: The idea of using sparsity to describe high dimensional model classes appeared largely in the context of signal/image processing. The simplest example is the following. Assume , with , is an unconditional basis in a Banach space of functions of variables. So, every has a unique representation
where are linear functionals on and the convergence in (143) is absolute. Here, the reader may assume that is an space to fix ideas. The space defines the norm where we will measure performance (error of approximation). Given any , let consist of all functions such that
If one wishes to approximate functions from , the most natural candidate is -term approximation using the basis . Let be the (nonlinear) set consisting of all functions , . It is a simple exercise to show that
Note that the Besov model classes take a form similar to (144) because of their characterization by atomic decompositions using splines or wavelets, see §4.3.1. There are numerous generalizations of this notion of sparsity. For example, one can replace the unconditional basis by a more general set of functions, which form a frame or a dictionary.
Even though they give approximation rates that do not depend on the number of variables , model classes built on sparsity are not necessarily immune to the curse of dimensionality because the basis or dictionary is infinite. To avoid this, one has to impose other conditions on the sequence of coefficients that allows one to truncate the sum to a finite set of indices when seeking an -term approximation. This is often imposed by putting mild decay assumptions on these coefficients. The other central issue is whether the model class built on sparsity matches the intended application. That is, there should be some justification that the sparsity class is a natural assumption in the application area.
We have already seen an example of using sparsity in terms of a dictionary in discussing NN approximation when we introduced the Barron class. The Barron class appears as a natural model class when using shallow neural networks as an approximation tool. The neat thing about the Barron class is that its definition was not made in terms of a dictionary but rather classical notions such as Fourier transforms. Generalizations of Barron classes to deeper networks is given in (?). Then it was shown to be a sparsity class for a suitable dictionary of waveforms.
Model classes built on composition: Since NNs are built on the composition of functions, it is natural to try to define model classes based on such compositions. The basic idea is that the model class should consist of functions with the representation , where , , are simple component functions. This approach is studied, for example, in (?, ?, ?).
The key question in such an approach is what assumptions should be placed on the component functions. One expects to build the model class in a hierarchical fashion by showing that when and are well approximated then so is their composition. Let us consider for a moment the simple setting of approximating in the univariate uniform norm , . Given and approximants and , the simplest inequality for how well approximates is
which points to the observation that formulations of such model classes will probably involve mixed norms.
Model classes built on self similarity: Let us continue with the last example of the composition . If is a CPwL function (as is the case of outputs of ReLU NNs), then as the input variable traverses $g_{1}g_{2}H^{\circ L}g_{1}\chi_{S}$ of certain fractal sets are also efficiently approximated by the outputs of deep networks. This may relate to the success of deep learning in classification problems.
Model classes built on dimension reduction: A common high dimensional model class with reasonable entropy is the set of functions with anisotropic smoothness. These functions depend non democratically on their variables, that is, certain variables are more important than others, see e.g. (?). This is a dominant theme in numerical methods for PDEs, where notions of hyperbolic smoothness classes and numerical methods built on sparse grids or tensor structures arise.
Another prominent example is a model class viewed as low dimensional manifolds in a high dimensional ambient space. Since our approximation tool is itself a parameterised manifold, these model classes seem like a good fit for NN approximation. This is related to the viewpoint that the NN output is an adaptive partition/filter design as expressed in (?).
Stable approximation
We have mentioned before that any approximation method is described by two mappings
We now wish to understand two main issues:
Stability Issue 1: How does imposing stability restrictions on the mappings and affect the approximation rates we can obtain?
Stability Issue 2: How can we construct stable numerical algorithms for approximation?
Consider, for example, approximation in with of the Besov balls that embed into . The entropy of such a ball is known and gives the lower bounds for the best approximation rate by stable method of approximation. However, we have not provided stable mappings for NNs that achieve this approximation rate. A similar situation holds when we assume only continuity of these maps.
with the constant depending only on , and .
where is the matrix determined by to go from level to level , and is the bias vector, . Similarly, and correspond to the parameter .
One then proves by induction that , , and that
A closer look at the above estimates shows that the Lipschitz constant for can be controlled if we take as a small ball around the origin. The size of the ball is chosen so that each of the matrices have small norm. To do this, the required size of the ball gets smaller as gets larger.
Let us first observe that the parameter selection procedures that generate the super rates of convergence for Besov and Sobolev classes cannot be continuous because of (66). If we require that the mappings are only continuous and consider approximation in , , then we can never attain rates of approximation better than for the unit ball of any Besov space that embeds compactly into . The only cases where we know that we can actually attain this rate is when . In these cases, there are linear spaces, such as FEM spaces, contained in that provide this rate and the approximation can be done by a linear operator. So the following problem is not solved except for very special cases. Problem 8: Consider the approximation of the unit ball of a Besov space compactly embedded in using the manifold . Give matching upper and lower bounds for the approximation rate in the case and are Lipschitz mappings. Similarly, determine upper and lower bounds when the parameter selection mapping is continuous.
A question closely related to stability is whether one can approximate well under the very modest restriction that is bounded. Recall that boundedness helps us with as well (see the above discussion). The issue of what approximation rates are possible when one imposes boundedness on was studied in detail in (?). The motivation in that paper was different from ours in that they were interested in NN approximation from the viewpoint of encoding. However, there is an intimate connection with stability as we have just discussed.
Approximation from data
Thus far, we have limited ourselves to understanding the approximation power of neural networks. The approximation rates we have obtained assumed full access to the target function . This scenario does not match the typical application of NN approximation to the tasks of learning. In problems of learning, the only information we have is data observations of . Such data observations alone do not allow any rigorous quantitative guarantee of how well can be recovered, that is, how accurately the behavior of at new points can be predicted. What is needed for the latter is additional information about , which we have referred to as model class information. The model class information is an assumption about that is often not provable but based more on heuristics about the application area.
Learning from data is a vast area of research that cannot be covered in any detail in this exposition. So, we limit ourselves to pointing out some aspects of this problem and how they interface with the theory of NN approximation that we have discussed so far. Obviously, any performance guarantees derived in the learning setting must necessarily be worse than those for approximation, where full information about is assumed. Thus, an important issue is to quantify this loss in performance.
The most common setting for the learning problem is a stochastic one, where it is assumed that the data is given by random draws from an underlying probability distribution. However, it is useful to consider the deterministic setting as well since it sheds some light on the stochastic formulation and the type of results that we can expect.
In this section, we wish to learn a function which is an element of a Banach space . Our goal is to recover from some finite set of data observations. We assume that the data observations are in the form of bounded linearly independent linear functionals applied to . Thus, our data takes the form
where is the dual space of . As we have pointed out numerous times, to give quantitative results on how well can be recovered requires more information about which we call model class information, i.e., information of the form , where is a compact set in . When we inject the model class assumption that , we have the question of how accurately we can recover from the two pieces of information, the data and the model class. We shall present the functional analytic view of this problem which is known as optimal recovery. It will turn out that the optimal recovery problem is not always amenable to a simple numerical method for the recovery of . Nevertheless, this viewpoint will be useful in motivating specific numerical methods and analyzing how well they do when compared with the optimal solution.
2 Optimal recovery in a Hilbert space
We shall restrict our development here to the most popular setting where is a Hilbert space. The reader interested in the more general Banach space setting can consult (?). In the Hilbert space setting, each of the functionals has a representation
which is referred to as the Riesz representation of . The functions span an dimensional subspace
of . We can assume without loss of generality that the ’s are an orthonormal system. From the given data, we can find the projection
of onto . We think of as the given data.
Now, let us assume in addition that is in a certain model class , and ask what is the best approximation (with error measured in the norm of ) that we can give to based on this information, i.e., the data and the model class information. One may think that the best we can do is to take as the approximation. However, this is not the case since the information that allows us to say something about the projection of onto the orthogonal complement of .
Indeed, the model class information will allow us to give a best approximation to from the available information (model class and data ) as follows. Let
Then, the membership of in is the totality of information we have about . The best approximation to is now given by the center of the set . Namely, let be the smallest ball in which contains . This ball is referred to as the Chebyshev ball, its center is called the Chebyshev center, and its radius is the Chebyshev radius. The best approximation we can give to is to take as the approximation and the error that will ensue is . The function is the optimal recovery and is its error of optimal recovery.
Let us reflect a bit on the above optimal solution. Every function in is a possibility for . From the information presented to us (model class plus data), we do not know which of these functions is the desired . So, we do the best we can to approximate all of the possible ’s, which turns out to be the Chebyshev center. Each (the possibilities for approximants of ) is of the form , where is in the null space . So, in essence, we are trying to find the that we can add to so that the sum .
Notice that if we find any such that is in , then we have essentially solved the problem since approximates to accuracy at worst . Such an is called a near best solution.
The above description of optimal recovery, despite being elegant and optimal, is not very useful in constructing a numerical procedure since the Chebyshev ball is difficult to find numerically. Also in practice, we often are not sure what is the apropriate model class in a given setting. However, optimal recovery is still a good guide for the development of numerical procedures.
There are two standard approaches to developing numerical algorithms for optimal recovery. The first one is to numerically generate a recovery through least squares minimization with a constraint that enforces the model class assumption. We will not engage this approach here but simply mention that several elegant results show that for certain model classes these optimization problems have exact solution in NN spaces, especially the ones with a single hidden layer. We refer the reader to (?), (?), (?), (?) for the most recent results using this approach.
The second approach, which is more closely tied to approximation, is to replace by a simpler set which is less complex than , and yet accurate. One then solves the optimal recovery problem on the simpler surrogate model class . We discuss this approach in the following two sections.
3 Optimal recovery by linear space surrogates
The usual approach to finding a surrogate for is to approximate by a linear space of dimension , or more generally, a nonlinear manifold , with the number of parameters needed for its description. If we know that approximates to accuracy (here is where our error estimates for approximation are useful), we then can replace by
Clearly, . Usually, we also have some knowledge on the norm for functions and this can be used to trim the set even further.
Once a surrogate has been chosen, we solve the optimal recovery problem for in place of by using Chebyshev balls for as described above. As we shall now see, we can often solve the optimal recovery problem for the surrogate exactly by a numerical procedure.
We assume for the time being that is given by (149) with a linear space of dimension . In this case, the problem is a much simpler recovery problem than the one for , and optimal recovery has an exact solution that we now describe, see (?). Let us define by , that is, is the set of all functions in which satisfy the data. Since , , and , we see that is non-empty. The center of the Chebyshev ball for is the point which is closest to , that is
The function is found as follows. One solves the least squares problem
and then , where is the orthogonal complement of in (the null space of ). One can also compute the Chebyshev radius of as
Here are a few remarks to put the above results into context.
The quantity is the reciprocal of the cosine of the angle between the two spaces and . It reflects the quality of the data relative to . This number will be large when the data is not well positioned relative to the linear space . In particular, it will always be infinite whenever the dimension of is larger than . This is because there will always be elements from in the null space of and hence there will be points in that are arbitrarily far apart in this case.
The above results give a bound for the performance of least squares, see (?). Namely, given data , , for some , let
Then, for any which satisfies the data, we have
and this bound cannot be improved in the sense that there are always for which we have equality.
Let us, for example, consider the case where , , with fixed, i.e., the case of a deep network with constant width, and continue to assume that is a Hilbert space. We suppose that provides an approximation with error
We view as a surrogate for . Note that . If then , and
This tells us that the Chebyshev radius of (and thereby the Chebyshev radius of ) satisfies
This is the same estimate as in the case when is a linear space, except that now we have to expand to because of the nonlinearity of .
We are left with finding an approximation to the Chebyshev center of (and thereby ). For this we take any which satisfies
where the last inequality follows because
and we know . This is a least squares problem which does not necessarily have a unique solution. However, we now show that any solution provides a good estimate for the Chebyshev center of .
Indeed, let us take any of its solutions and consider
and thus . Moreover, it follows from (150) that for every we have
and therefore, the ball of radius with center contains . Thus, can be taken as an approximation to the Chebyshev center of (and thus to the Chebyshev ceneter of ). A cruder, but less laborious approximation to is provided by , since
Inequality (152) can be reformulated in the following way. For any , the least squares solution for provides an approximation to of accuracy
since the the above argument can be repeated with .
Finally, note again that if , then there will be elements of that interpolate the data and hence is infinite which renders the bound (153) useless. Yet, this is the case of overparametrized learning which is often used in practice. So, something must be added to least squares minimization in order to have viable results in the overparameterized case. What this additional ingredient should be is the subject of the next section.
Using Neural Networks for data fitting
The typical setting for supervised learning is to find an approximation of an unknown function , given a training data set of its point values
In the preceding section, we described a systematic approach to learning from data, called optimal recovery. It begins with two vital requirements: (i) a known model class to which is assumed to belong, and (ii) a specific norm or metric in which the recovery of by is measured. In the optimal recovery formulation of the problem, a solid theory exists to describe the optimal solution via the Chebyshev ball. The deficiency in this approach is that the construction of numerical algorithms to generate a surrogate may be a significant computational challenge.
Optimal recovery is not the viewpoint taken in the general literature on learning. Rather, in the learning community, the data fitting task is formulated in a stochastic setting, where one assumes that the data comes from random draws of the data sites with respect to a probability distribution, and the ’s are noisy observations of some unknown function . Performance is then evaluated on new draws of data in the sense of probability or expectation of accuracy on these draws. This is commonly referred to as generalization error. Note that in this setting, there is no model class assumption on the function giving rise to the data, and so there can be no provable bound for the generalization error. What is done in practice is to give an empirical bound based on checking performance on a lot of new (random) draws which are referred to as test data.
Traditionally, model class assumptions on the unknown function played a dominant role in the classical formulation and proof of a priori performance guarantees, see (?). However, as noted in the previous paragraph, in the now dominant field of deep learning, where neural network approximation is an important technique, one deviates from the classical setting of model class assumptions. Our goal in the sections that follow is to understand what role approximation using neural networks plays in this new setting.
Deep learning is characterized by its ability to successfully treat very high dimensional problems, where one begins with inordinately large data sets and employs intensive computation for generating surrogates. Its success in handling high dimensional problems is provided only by empirical verification that the numerically created surrogate performs well on new draws of . A priori guarantees of performance are generally lacking. In fact, performance is not typically formulated under model class assumptions, which in turn prevents such a priori analysis. The lack of a specific model class assumption is probably due, at least in part, to the high dimensionality , since in this case it is often unclear what appropriate model classes should be. Note, however, that since the data observations are point evaluations, a minimal assumption is that is in a Reproducing Kernel Hilbert Space (RKHS), although the specific RKHS is not known or postulated.
Another important feature of deep learning is its use of over parameterization in the search for a surrogate. This runs in the face of classical learning which warns against overfitting the data because it leads to fitting the noise.
2 Possible model class assumption in high dimension
Before turning to the overparameterized setting, we wish to make a few remarks on possible viable model class assumptions that could be used towards providing a priori guarantees in deep learning. One valid view point is that the functions we are trying to recover do possess some special properties; we just do not know what they are.
The fact that neural networks are used quite successfully suggests that the functions we are trying to learn are well approximated by neural networks. If this is the case, then a natural model class assumption would be that is in an approximation class , which we recall consists of the functions for which
where again there is the question what is the appropriate space in which to measure error. Here, would be the family of spaces outputted by the chosen NNs and would represent the number of their parameters. This underlines the importance of understanding the approximation performance of neural networks in a rate/distortion sense, and, in particular, which functions are well approximated by neural network outputs.
3 Overparameterization
We turn now to learning from data using overparameterized models. When searching for an approximation to from a set of outputs of a neural network with a given architecture, say , it is usually the case in practice that the number of trainable parameters, that is the number of weights and biases, exceeds the number of data sites ,
In other words, neural networks are usually overparameterized. This means that there are generally infinitely many choices of the parameter vector (of network weights and biases) so that the network with these parameters outputs a function that fits (interpolates) the data, that is
Characterizing exactly which interpolant is chosen by the numerical method is at the heart of learning via overparameterized neural networks. In this section, we want to understand how this selection is done in practice and whether the selection has an analytic interpretation. In particular, there is the question of whether the numerical method itself is in a certain sense specifying a model class assumption. If so, it would be important to unravel what this hidden assumption is.
The standard way of selecting an approximant to in the practice of overparameterized deep learning using neural networks is to begin with a random starting guess for the parameters and thereby specifying the first guess for a surrogate. Successive approximations , for , are then generated by applying a gradient descent (or stochastic gradient descent) to finding the minimum of a loss , which usually takes the form of an empirical risk, that is
If the step sizes are appropriately chosen in the descent algorithm, then this procedure seems to work well in practice in that with large is an approximation to which generalizes well. Here, is the output parameter of the gradient descent algorithm at the step.
A number of attempts have been made to understand why descent algorithms, employed to train overparameterized neural networks, provide a surrogate that generalizes well, see (?), (?), (?), (?). However, the resulting a priori performance guarantees are often vacuous in practice in the sense that the probability of misclassification of a new sample is bounded from above by a number greater than one. Of course, no such guarantee can hold in the absence of a model class assumption on the underlying function which provided the data.
On the other hand, some heuristic explanations have been put forward to explain the success of this approach. One of the most popular is that the descent algorithm itself provides a form of implicit regularization that biases learning towards selecting parameter values that correspond in some sense to low complexity functions . The idea is that the starting guess has relatively low complexity with high probability. Then, since the model is overparameterized, there are many values of for which interpolates the data. In particular, there is often such a value near . Since gradient descent is essentially a greedy local search, it is reasonable to expect that it will converge to such a that is near .
These heuristics would match a model class assumption that itself is well approximated by the output of neural networks depending on relatively few parameters, that is, is in a model class with a large value of . Or, more generally, that is well-approximated by networks depending on many parameters, but with some additional constraints on the size or complexity or these parameters. The purpose of the next section is to provide some support for this idea in the simple case of overparameterized regression.
3.2 Gradient descent for linear regression
As we have seen, the outputs of a neural network form a complicated nonlinear family which is difficult to analyze. It could be therefore useful to understand what the above numerical approach based on gradient descent yields in the simpler case of linear regression. We briefly describe this in the present section.
The key assumption we make is that the model is overparameterized, meaning that . If is the matrix with entries
the coefficients of any interpolant
to the data satisfy the underdetermined system of equations
where is the initial guess.
We do not provide a full detailed proof of this claim, but make the following remarks, which will allow the reader to fill in the details. The iterative procedure chooses step sizes and defines an optimization trajectory as follows,
The function is strictly convex on with minimizer . Since the iterations of gradient descent converge under restriction on the step size provided by the eigenvalues of , we obtain the claim.
In summary, we find that optimization by gradient descent from a random initialization has at least two important effects. First, the choice of initialization determines the value of the component not “seen” by the data. Its norm is precisely the distance between the and , which suggests that it is important to properly initialize the optimization. Second, the gradient descent was greedy, leaving unchanged during the optimization. This can be viewed as a form of implicit regularization, since at least it does not increase this component. In addition, it implies an implicit model class assumption that the function underlying the data is of low complexity which means that it is well approximated by .
3.3 Gradient descent selection for neural networks
The above discussion does not carry over directly to overparameterized data fitting with neural networks because the set of NN outputs is not a linear space. However, a recent line of work, see (?), (?), (?), (?), (?), has shown that for sufficiently wide networks such considerations are still approximately valid. In short, as we sketch immediately below, a number of rigorous results show that, as , gradient descent on the mean squared error loss using neural networks can be recast as overparameterized regression in a RKHS , determined by and . The reproducing kernel of is called the neural tangent kernel and is fixed throughout training in the limit when
To explain this point, suppose we are given a dataset as in (154). Let us fix and solve the learning problem for this dataset using a class of neural networks in which is large. Starting from a random guess , the trajectory of the gradient descent on the loss , see (156), for the network parameters is given by
Varying changes the number of components of . It is convenient to introduce the functions
which record the values of on the data set. A simple calculus exercise (Taylor’s formula) shows that the trajectory of induced by (162) is
where , and is the so-called neural tangent kernel
Note that depends on the current setting of trainable parameters. However, it turns out that in the limit when , and hence , tends to infinity, is given for all by the average
of over the randomness in . The notation is meant to emphasize that this limiting kernel depends on the network depth and the activation function , see (?) and subsequent work. Thus, the training dynamics are summarized by
The term multiplied by on the right hand side is precisely the derivative with respect to of
where and the norm is with respect to the RKHS structure determined by .
This derivation shows that in the case of small step sizes and large widths, using gradient descent on the loss function , see (156), for neural networks of fixed depth is similar to using gradient descent for the least squares regression problem in the RKHS determined by .
While the discussion above gives some view of what gradient descent minimization is doing, a satisfactory understanding of why overparameterized learning generalizes well remains elusive. This is an important but poorly understood topic with a rapidly growing literature, see (?), (?, ?).
3.4 Stability of gradient descent
A natural question when applying gradient descent to find an approximant to the underlying function is its stability as a numerical algorithm. That is, if we slightly change the input data (the data sites and the values assigned to these points), how does this effect the output of the numerical algorithm. In this section, we ask some natural questions that would aid our understanding of stability.
In our earlier treatment of stability, see §5.5, we assumed full access to the target function in the formulation of what stability meant and what was an optimal performance of a stable recovery when using nonlinear manifolds. Recall that the optimal recovery rate on a model class was given by the stable widths , and these were connected to the entropy of .
Question 1: What are the regularity properties of ? Is it continuous or perhaps even smoother?
Some information about this question can be extracted from our discussion in §9.1, but the analysis there was quite crude. Given an answer to Question 2, we would like to map into such a ball which leads us to the next question.
Question 3: What can be said about the range of as it relates to the initial parameter guess and subsequent step size restrictions?
Our next questions center on whether is a good surrogate. Although model classes do not appear in the construction of , there is a belief that provides a good surrogate for the target function that gave rise to the data. If this is indeed the case, then this statement needs an analytic formulation. One such possible answer is that is good for a universal collection of model classes. To try to formulate this, let us now introduce a model class into the picture, where is a compact subset of . We take the view that exists but is unknown to us.
Given such a model class , the datasets given to us are now of the form , , where are the observed values at the data sites , . We can further add in variability of the data sites by introducing . In this way, we can view the data provided to depend on both the selection of sites and the , and write . One can then revisit Questions 1-3 in this setting.
We can now view as a map and treat it as a random variable. This would allow us to measure its performance in expectation or with high probability. At this point, there would be no need to require that the mapping be given by gradient descent but rather put gradient descent into competition with more general mappings. This would lead to various notions of optimal performance similar to those, considered in Information Based Complexity, see e.g. (?). One of these is
where the infimum is taken over a class of algorithms , perhaps imposing some stability on . Another meaningful measure of optimality would involve expected performance over random draws .
Whatever measure of performance is chosen, one can introduce a corresponding concept of width. Now, the width for a model class would depend on both and , and the properties imposed on the algorithms in such as Lipschitz mappings. With such a width in hand, one can now ask for lower and upper bounds for these widths.
Acknowledgment: All three authors were supported by a MURI grant N00014-20-1-2787, administered through the Office of Naval Research. RD and GP were supported by an NSF grant DMS-1817603, BH was supported by an NSF grant DMS–1855684.