Mean-field theory of two-layers neural networks: dimension-free bounds and kernel limit
Song Mei, Theodor Misiakiewicz, Andrea Montanari
Introduction
Multi-layer neural networks, and in particular multi-layer perceptrons, present a number of remarkable features. They are effectively trained using stochastic-gradient descent (SGD) [LBBH98]; their behavior is fairly insensitive to the number of hidden units or to the input dimensions [SHK+14]; their number of parameters is often larger than the number of samples.
In this paper consider simple neural networks with one layer of hidden units:
Classical theory of universal approximation provides useful insights into the way two-layers networks capture arbitrary input-output relations [Cyb89, Bar93]. In particular, Barron’s theorem [Bar93] guarantees
The universal approximation property is then related to the fact that an arbitrary distribution can be approximated by one supported on pointsOf course, here we are hiding some important technical issues..
Approximation theory provides some insight into the peculiar properties of neural networks. Small population risk is achieved by many networks, since what matters is the distribution , not the parameters . The behavior is insensitive to the number of neurons , as long as this is large enough for to approximate . Finally, the bound (4) is dimension-free.
(Here is a function that gauges the evolution of step size and will be defined below. In fact, there is little loss to the following discussion in setting .) We will refer to this as the mean field description, or distributional dynamics. This description has the advantage of being explicitly independent of the number of hidden units and hence accounts for one of the empirical findings described above (the insensitivity to the number of neurons). Further, it allows to focus on some key elements of the dynamics (global convergence, typical behavior) neglecting others (local minima, statistical noise).
Several papers used this approach over the last year to analyze learning in two-layers networks: this work will be succinctly reviewed in Section 2.
The results of [MMN18] present several limitations, that we overcome in the present paper. We briefly summarize our contributions.
As mentioned above, both classical approximation theory and the mean-field analysis of SGD approximate a certain target distribution by the empirical distributions of the network parameters . However, while the approximation bound (4) is dimension-free, the approximation guarantees of [MMN18] are explicitly dimension-dependent. Even for very smooth functions , and well behaved data distributions, the results of [MMN18] require .
Here we prove a new bound that is dimension independent and therefore more natural. The proof follows a coupling argument which is different and more powerful than the one of [MMN18]. A key improvement consists in isolating different error terms, and developing a more delicate concentration-of-measure argument which controls the dependence of the error on .
Let us emphasize that capturing the correct dimension-dependence is an important test of the mean-field theory, and it is crucial in order to compare neural networks to other learning techniques (see Section 4).
The approximation guarantee of [MMN18] only applies to activation functions that are bounded. This excludes the important case of unbounded second-layer coefficients as in Eq. (1). We extend our analysis to that case. This requires to develop an a priori bound on the growth of the coefficients . As in the previous point, our approximation guarantee is dimension-free.
Finally, in some cases it is useful to inject noise into SGD. From a practical perspective this can help avoiding local minima. From an analytical perspective, it corresponds to a modified PDE, which contains an additional Laplacian term . This PDE has smoother solutions that are supported everywhere and converge globally to a unique fixed point [MMN18].
In this setting, we prove a dimension-free approximation guarantee for the case of bounded activations. We also obtain a guarantee for noisy SGD unbounded activations, but the latter is not dimension-free.
We analyze the PDE (DD) in a specific short-time limit and show that it is well approximated by a linearized dynamics. This dynamics can be thought as fitting a kernel ridge regression‘Kernel ridge regression’ and ‘kernel regression’ are used with somewhat different meanings in the literature. Kernel ridge regression uses global information and can be defined as ridge regression in reproducing kernel Hilbert space (RKHS), while kernel regression uses local averages. See Remark H.1 for a definition. model with respect to a kernel corresponding to the initial weight distribution . We thus recover –from a different viewpoint– a connection with kernel methods that has been investigated in several recent papers [JGH18, DZPS18, DLL+18, AZLS18]. Beyond the short time scale, the dynamics is analogous to kernel boosting dynamics with a time-varying data-dependent kernel (a point that already appears in [RVE18]).
Mean-field theory allowed to prove global convergence guarantees for SGD in two-layers neural networks [MMN18, CB18b]. Unfortunately, these results do not provide (in general) useful bounds on the network size . We believe that the results in this paper are a required step in that direction.
The rest of this paper is organized as follows. The next section overviews related work, focusing in particular on the distributional dynamics (DD), its variants and applications. In Section 3 we present formal statements of our results. Section 4 develops the connection with kernel methods. Proofs are mostly deferred to the appendices.
Related work
As mentioned above, classical approximation theory already uses (either implicitly or explicitly) the idea of lifting the class of -neurons neural networks, cf. Eq. (1), to the infinite-dimensional space (5) parametrized by probability distributions , see e.g. [Cyb89, Bar93, Bar98, AB09]. This idea was exploited algorithmically, e.g. in [BRV+06, NS17].
Only very recently (stochastic) gradient descent was proved to converge (for large enough number of neurons) to the infinite-dimensional evolution (DD) [MMN18, RVE18, SS18, CB18b]. In particular, [MMN18] proves quantitative bounds to approximate SGD by the mean-field dynamics. Our work is mainly motivated by the objective to obtain a better scaling with dimension and to allow for unbounded second-layer coefficients.
The mean-field description was exploited in several papers to establish global convergence results. In [MMN18] global convergence was proved in special examples, and in a general setting for noisy SGD. The papers [RVE18, CB18b] studied global convergence by exploiting the homogeneity properties of Eq. (1). In particular, [CB18b] proves a general global convergence result. For initial conditions with full support, the PDE (DD) converges to a global minimum provided activations are homogeneous in the parameters. Notice that the presence of unbounded second layer coefficients is crucial in order to achieve homogeneity. Unfortunately, the results of [CB18b] do not provide quantitative approximation bounds relating the PDE (DD) to finite- SGD. The present paper fills this gap by establishing approximation bounds that apply to the setting of [CB18b].
A different optimization algorithm was studied in [WLLM18] using the mean-field description. The algorithm resamples a positive fraction of the neurons uniformly at random at a constant rate. This allows the authors to establish a global convergence result (under certain assumed smoothness properties on the PDE solution). Again, this paper does not provide quantitative bounds on the difference between PDE and finite- SGD. While our theorems do not cover the algorithm of [WLLM18], we believe that their algorithm could be analyzed using the approach developed here. Exponentially fast convergence to a global optimum was proven in [JMM19] for certain radial-basis-function networks, using again the mean-field approach. While the setting of [JMM19] is somewhat different (weights are constrained to a convex compact domain), the technique presented here could be applicable to that problem as well.
Finally, a recent stream of works [JGH18, GJS+19, DZPS18, DLL+18, AZLS18] argues that, as two-layers networks are actually performing a type of kernel ridge regression. As shown in [CB18a], this phenomenon is not limited to neural network, but generic for a broad class of models. As expected, the kernel regime can indeed be recovered as a special limit of the mean-field dynamics (DD), cf. Section 4. Let us emphasize that here we focus on the population rather than the empirical risk.
A discussion of the difference between the kernel and mean-field regimes was recently presented in [DL19]. However, [DL19] argues that the difference between kernel and mean-field behaviors is due to different initializations of the coefficients ’s. We show instead that, for a suitable scaling of the initialization, kernel and mean field regimes appear at different time scales. Namely, the kernel behavior arises at the beginning of the dynamics, and mean field characterizes longer time scales. It is also worth mentioning that the connection between mean field dynamics and kernel boosting with a time-varying data-dependent kernel was already present (somewhat implicitly) in [RVE18].
Dimension-free mean field approximation
We will work under a one-pass model, that is, each data point is visited once.
We also consider a noisy version of SGD, with a regularization term:
The infinite-dimensional evolution corresponding to noisy SGD is given by
In order to establish a non-asymptotic guarantee, we will make the following assumptions:
is bounded Lipschitz: , .
The functions and are differentiable, with bounded and Lipschitz continuous gradient: , , , .
We will consider two different cases for the SGD dynamics:
We initialize the parameters as . Both the and are updated during the dynamics.
We use the same initialization as described above, but the coefficients are not updated by SGD. The corresponding PDE is given by Eq. (DD) (or (diffusion-DD)), except that the space derivatives are to be interpreted only with respect to , i.e. replace by , and by .
While the second setting is less relevant in practice, it is at least as interesting from a theoretical point of view, and some of our guarantees are stronger in that case.
Consider noiseless SGD with fixed coefficients. Then there exists a constant (depending uniquely on the constants of assumptions A1-A4) such that
with probability at least .
Consider noiseless SGD with general coefficients. Then there exists constants and (depending uniquely on the constants of assumptions A1-A4) such that if , we have
with probability at least .
As anticipated in the introduction, provided , the error terms in Eqs. (9), (10), are small as soon as . In other words, the minimum number of neurons needed for the mean-field approximation to be accurate is independent of the dimension , and only depends on intrinsic features of the activation and data distribution.
On the other hand, the dimension appears explicitly in conjunction with the step size . We need in order for mean field to be accurate. This is the same trade-off between step size and dimension that was already achieved in [MMN18].
We next consider noisy SGD, cf. Eq. (noisy-SGD), and the corresponding PDE in Eq. (diffusion-DD). We need to make additional assumptions on the initialization in this case.
The initial condition is such that, for , we have that is -sub-Gaussian.
The last condition ensures the existence of strong solutions for Eq. (diffusion-DD). The existence and uniqueness of solution of the PDE (DD) and the PDE (diffusion-DD) are discussed in Appendix F.
Consider noisy SGD with fixed coefficients. Then there exists a constant (depending uniquely on the constants of assumptions A1-A5 and ) such that
with probability at least .
Consider noisy SGD with general coefficients. Then there exists a constant (depending uniquely on the constants of assumptions A1-A5 and ) such that
with probability at least .
Unlike the other results in this paper, part of Theorem 2 does not establish a dimension-free bound. Further, while previous bounds allow to control the approximation error for any , Theorem 2. requires . The main difficulty in part is to control the growth of the coefficients . This is more challenging than in the noiseless case, since we cannot give a deterministic bound on .
Despite these drawbacks, Theorem 2 is the first quantitative bound approximating noisy SGD by the distributional dynamics, for the case of unbounded coefficients. It implies that the mean field theory is accurate when .
2 Example: Centered anisotropic Gaussians
To illustrate an application of the theorems, we consider the problem of classifying two Gaussians with the same mean and different covariance. This example was studied in [MMN18], but we restate it here for the reader’s convenience.
Consider the joint distribution of data given by the following:
With probability : , ,
With probability : , ,
where for to be an unknown orthogonal matrix. In other words, there exists a subspace of dimension , such that the projection of on the subspace is distributed according to an isotropic Gaussian with variance (if ) or (if ). The projection orthogonal to has instead the same variance in the two classes.
We choose an activation function without offset or output weights, namely . While qualitatively similar results are obtained for other choices of , we will use a simple piecewise linear function (truncated ReLU) as a running example: take ,
We say that if: is absolutely continuous with respect to Lebesgue measure, with bounded density; .
The following theorem is an improvement of [MMN18, Theorem 2] using Theorem 1, whose proof is just by replacing the last step of proof of [MMN18, Theorem 2] using the new bounds developed in 1 (A).
Comparing to [MMN18, Theorem 2], here we require neuron rather than previously neurons. The number of data used is still on the optimal order.
Connection with kernel methods
As discussed above, mean-field theory captures the SGD dynamics of two layers neural networks when the number of hidden units is large. Several recent papers studied a different description, that approximates the neural network as performing a form of kernel ridge regression [JGH18, DZPS18]. This behavior also arises for large : we will refer to this as to the ‘kernel regime’, or ‘kernel limit’. As shown in [CB18a] the existence of a kernel regime is not specific to neural networks but it is a generic feature of overparameterized models, under certain differentiability assumptions.
In the case of general coefficients , this amounts to rescaling the coefficients . Equivalently, this corresponds to a different initialization for the ’s (larger by a factor ).
We first note that the theorems of the previous section obviously hold for the modified dynamics, with the PDE (DD) generalized to
where . It is convenient to redefine time units by letting . This satisfies the rescaled distributional dynamics
Coupling the dynamics (Rescaled-DD) and (RD) suggests the following point of description. Gradient flow dynamics of two-layers neural network is a kernel boosting dynamics with a time-varying kernel. The scaling parameter controls the speed that the kernel evolves.
The mean field residual dynamics (RD) implies that
so that the risk will be non-increasing along the gradient flow dynamics. However, since the kernel is not fixed, it is hard to analyze when the risk converges to (see [MMN18, Theorem 4], [CB18b, Theorem 3.3 and 3.5] for general convergence results).
2 Kernel limit of residual dynamics
The kernel regime corresponds to large and allows for a simpler treatment of the dynamics. Heuristically, the reason for such a simplification is that the time derivative of is of order , cf. (Rescaled-DD). We are therefore tempted to replace in Eq. (RD) by . Formally, we define the following linearized residual dynamics
We can also define the corresponding predictors by . The operator is bounded and standard semigroup theory [Eva09] implies the following.
We have , where is the orthogonal projector onto the null space of . In particular, if the null space of is empty, then . Correspondingly (where ).
Let and be the residues in the mean-field dynamics (RD) and linearized dynamics (17), respectively. Let assumptions A1, A3, A4 hold, and additionally assume the following
, , and is differentiable.
.
Then there exists a constant depending on , such that
For SGD with general coefficients, we have
Unlike in similar results in the literature, we focus here on the population risk rather than the empirical risk. The recent paper [CB18a] addresses both the overparametrized and the underparametrized regime. The latter result (namely [CB18a, Theorem 3.4]) is of course relevant for the population risk. However, while [CB18a] proves convergence to a local minimum, here we show that the population risk becomes close to .
For the sake of completeness, we review the connection in Appendix H.7.
References
Appendix A Notations
For future reference, we copy the key definitions from the main text:
In the case of fixed coefficients, without loss of generality, we will fix in the proof for notational simplicity and freely denote ,
is the Wasserstein distance between probability measures
K will denote a generic constant depending on for , where the ’s are constants that will be specified from the context.
In the proof and the statements of the theorems, we will only consider the leading order in . In particular, we freely use that for a constant .
For readers convenience, we copy here the two simplified versions of Gronwall’s lemma that will be used extensively in the proof.
Consider an interval and a real-valued function defined on , assume there exists positive constants such that satisfies the integral inequality
then for all .
Consider a non-negative sequence and assume there exists positive constants such that satisfies the summation inequality
then for all .
Appendix B Proof of Theorem 1 part (A)
Throughout this section, the assumptions of Theorem 1 (A) are understood to hold. These are assumptions A1-A4 in Section 3. In writing the proofs, for notational simplicity, we consider the following special setting:
The step size function .
The proof can be easily generalized to the case of general bounded coefficient , and non-constant function .
In the proof of this theorem, we have , and
We will consider four dynamics (note we choose in these equations):
The nonlinear dynamics (ND): we introduce with initialization i.i.d.:
Equivalently, we have the integral equation
where we denoted . Note that is random because of its random initialization, and its law is .
The particle dynamics (PD): we introduce with initialization :
We introduce the particle distribution . In integration form, we get:
The GD dynamic corresponds to the discretized particle dynamic (25).
where , with and . In summation form, we have
By Proposition 1, 2, 3, 4 proved below, we have with probability at least ,
Combining these inequalities gives the conclusion of Theorem 1 (A). In the following subsections, we prove all the above interpolation bounds, under the setting of Theorem 1 (A).
Assumptions A1 - A3 immediately implies that
There exists a constant depending on , such that
For any and , we have
The boundedness of and are implied by the boundedness of and in Assumption A1. The boundedness of are implied by Assumption A3.
and by the Lipschitz property of and . ∎
Using Eq. (24) and (25), we immediately have
There exists a constant such that for any time
The first two inequalities are simply implied by the boundedness of and , and Eq. (24) and (25). The third inequality is simply implied by
B.2 Bound between PDE and nonlinear dynamics
There exists a constant depending only on the , , such that with probability at least , we have
We decompose the difference into the following two terms
where the expectation is taken with respect to . The result holds simply by combining Lemma 4 and Lemma 5. ∎
Let and be two configurations that differ only in the ’th variable. Then
Hence taking the union bound over and bounding the difference between time in the interval and grid, we have
Now taking and , we get the desired result. ∎
B.3 Bound between nonlinear dynamics and particle dynamics
There exists a constant , such that with probability at least , we have
We would like to prove a uniform bound for for and .
By Lemma 3, there exists such that, for any and , we have
Taking the union bound over and and bounding time in the interval and the grid, we have
Taking , and , we get the desired result. ∎
Let , and define
We condition on the good event in Lemma 6 to happen. By Eq. (32), we have
By Eq. (28), this proves Eq. (30) and (31) hold with probability at least . ∎
B.4 Bound between particle dynamics and GD
B.5 Bound between GD and SGD
There exists a constant , such that with probability at least , we have
where is the empirical distribution of the SGD iterates. Hence we get:
Note for . Since we assumed in A2 that is -sub-Gaussian, and since and are bounded, we have that is -sub-Gaussian (the product of a bounded random variable and a sub-Gaussian random variable is sub-Gaussian). We can therefore apply Azuma-Hoeffding inequality (Lemma 31) and get:
Taking the union bound over , we get:
Assuming the bad events in Eq. (35) does not happen, we have
Applying Gronwall’s inequality and applying Eq. (28) concludes the proof. ∎
Appendix C Proof of Theorem 1 part (B)
The difference in the proof of part (B) with the proof of part (A) comes from the fact that the functions and are not bounded and Lipschitz anymore, and that is not bounded by a constant. However, we show that when starting from an initial distribution with compact support in the variable , the support of in the variable remains bounded uniformly on the interval by a constant that only depends on the , , and .
For and , remember we have
Throughout this section, the assumptions A1 - A4 are understood to hold. For the sake of simplicity we will write the proof under the following restriction:
The step size function .
The proof for a general function is obtained by a straightforward adaptation.
We define the four dynamics with the same definitions as at the beginning of Section B. We copy them here for reader’s convenience.
The nonlinear dynamics (ND): with initialization i.i.d.:
where we denoted .
The particle dynamics (PD): with initialization :
where .
where , with and .
By Proposition 5, 6, 7, 8, there exists constants and , such that if we take , with probability at least , we have
Combining these inequalities, and noting that for some , give the conclusion of Theorem 1 (B). In the following subsections, we prove all the above interpolation bounds, under the setting of Theorem 1 (B).
There exists a constant K depending only on the , , such that
Step 1. Let , and . Note that along the PDE, we have
The nonlinear dynamics for gives
Step 2. Denote , , and denote . Note along the PDE, we have
Hence we have (note , , and )
The nonlinear dynamics for gives
Denoting , and . We have
There exists a constant such that for any time
This lemma holds by the bounds of and in Lemma 8 and the bounds for in Lemma 7, and by the inequality
C.2 Bound between PDE and nonlinear dynamics
There exists a constant , such that with probability at least , we have
We decompose the difference into the following two terms
where the expectation is taken with respect to . The result holds simply by combining Lemma 10 and Lemma 11. ∎
Let and be two configurations that differ only in the ’th variable. Assuming , then
Note we have , applying McDiarmid’s inequality, we have
By Lemma 9, 8 and 7, for , we have
Hence taking union bound over and bounding difference between time in the interval and grid, we have
Now taking and , we get the desired inequality. ∎
C.3 Bound between nonlinear dynamics and particle dynamics
There exists a constant , such that with probability at least , we have
The last inequality follows by Lemma 8 and 7. Now we would like to prove a uniform bound for for and .
By Lemma 9, there exists such that, for any and , we have
Taking the union bound over and and bounding time in the interval and the grid, we have
Taking , and , we get the desired result. ∎
Denote and
We condition on the good event in Lemma 12 to happen. By Eq. (43), we have
This happens with probability . This proves Eq. (41). Finally, Eq. (42) holds by Lemma 8. ∎
C.4 Bound between particle dynamics and GD
There exists constants and such that, letting , we have for any ,
By Lemma 9 and 8, for , we have
Let . For , we have . Applying Gronwall’s lemma, we get for any ,
Note we assumed , which gives . This shows that . Hence we get
Finally, applying the last inequality in Lemma 8 concludes the proof. ∎
C.5 Bound between GD and SGD
There exists constants and , such that if we take , the following holds with probability at least : for any , we have
where denotes the empirical distribution of the iterates of SGD. Hence we get:
where .
The following discussion is under the conditional law . Note that , and , hence is -sub-Gaussian. Furthermore, is a -sub-Gaussian random vector, and , hence is a -sub-Gaussian random vector. As a result, we have under the conditional law is a -sub-Gaussian random vector (concatenation of two possibly dependent sub-Gaussian random vectors is sub-Gaussian).
Let where . Then we have
Now let . Then is also a martingale. Furthermore, we have
Hence we can apply Azuma-Hoeffding’s concentration bound (Lemma 31) to ,
and taking the union bound over , we get:
Denote the above event to be a good event ,
Since we choose , we have
Moreover, for , we have
This means that the stopping times . Hence, for any , we have
Note all these happens when event happens. Hence, the probability such that the events above happens is at least . Finally, by Lemma 8, we have the desired bound on . This concludes the proof. ∎
Appendix D Proof of Theorem 2 part (A)
The proof follows the same scheme as for Theorem 1 (A) and we will limit ourselves to describing the differences.
Throughout this section, the assumptions A1-A6 of Theorem 2 are understood to hold. For the sake of simplicity we will write the proof under the following restriction:
The step size function .
The proof for a general function is obtained by a straightforward adaptation.
For the reader’s convenience, we copy here the limiting PDE:
We will consider four different coupled dynamics with same initialization and stochastic term. We will denote for independent -dimensional Brownian motions. The integral equations and summation forms of the four dynamics are as follows:
where we denoted , and i.i.d.
where .
where we denoted , and .
By Proposition 9, 10, 11, 12, there exists constants and , such that with probability at least , we have
Combining these inequalities gives the conclusion of Theorem 2 (A). In the following subsections, we prove all the above interpolation bounds, under the setting of Theorem 2 (A).
Define the maximum and the average of the norm of the initialization:
Similarly define the following bounds on the Brownian noise:
Let us first consider a generic -dimensional -sub-Gaussian random vector , we have:
Taking the union bound over , and noting that , we get:
Taking and , we get:
Let us now consider the average over of the , which are independent, we get:
Taking and , noting , we get:
Similarly, we consider which is a -dimensional Gaussian random variable with variance . We note that is a sub-martingale and by Doob’s martingale inequality, we have:
Taking the union bound over gives:
Taking and , we get:
We can consider the average over of the preceding bound, by noticing that:
where is a -dimensional Brownian motion. We can therefore apply Doob’s martingale inequality to the sub-martingale . We have
Taking and , we get:
The two following lemmas are modified from [MMN18, Section 7.2, Lemma 7.5].
Define . From Eq. (45),
which gives, after applying Gronwall’s inequality with the bounds of Lemma 13:
Consider . We have
where we defined . By a similar computation as in Lemma 13, we have
Combining this bound and Eq. (47) yields:
We now bound :
Integrating this upper bound on the probability yields the desired inequality. ∎
The exact same proof shows a similar lemma for the particle dynamics.
D.2 Bound between PDE and nonlinear dynamics
There exists a constant such that with probability at least , we have
We will follow the same decomposition as in the proof of Proposition 1. The proof of term II only depend on the upper bound on the potential and still apply. The term I bound follow from a similar proof as lemma 5.
Furthermore we have the following increment bound for :
with probability at least . Hence taking an union bound over and bounding the variation inside the grid intervals, we have
Taking and concludes the proof. ∎
D.3 Bound between nonlinear dynamics and particle dynamics
There exists a constant , such that with probability at least , we have
The nonlinear dynamics and the particle dynamics are coupled by using the same Brownian motion, and the noise term cancel out. By the same calculation as in Proposition 2, we get
Now we would like to prove a uniform bound for for and .
We then bound the variation of over an interval , with :
By Lemma 14, there exists such that, we have
Taking an union bound for and and bounding the variation inside the grid intervals, we have
Taking , and , we get the desired result. ∎
Denote and
With probability at least , we have
which, after applying Gronwall’s inequality, concludes the proof. ∎
D.4 Bound between particle dynamic and GD
There exists a constant such that with probability at least , we have
with probability at least . Denote and
With probability at least , we get
Applying Gronwall’s inequality concludes the proof. ∎
D.5 Bound between GD and SGD
There exists a constant such that, with probability at least , we have
Appendix E Proof of Theorem 2 part (B)
We remind the notations used in the proof of Theorem 1 (B): for and ,
For convenience, we copy here the properties of the potentials and listed in Lemma 8. Denoting , and . We have
Throughout this section, the assumptions A1 - A6 are understood to hold. For the sake of simplicity we will write the proof under the following restriction:
The step size function .
The proof for a general function is obtained by a straightforward adaptation.
We will consider four different coupled dynamics with same initialization . The integral equations and summation form are as follows:
where we denoted , and iid.
where .
where we defined , and .
By Proposition 13, 14, 15, 16, there exists constants , such that with probability at least , we have
Combining these inequalities gives the conclusion of Theorem 2 (B). In the following subsections, we prove all the above interpolation bounds, under the setting of Theorem 2 (B).
The bounds on the potentials , and their derivatives scales with the coefficients , which can be arbitrarily large with non-zero probability due to the Brownian noise. In our analysis we will need to keep track of the maximum and the first moment of for each of the different dynamics. In this section we will show that there exists high probability bounds along the trajectories.
We recall the following notations introduced in Appendix Section D.1,
For convenience, we recall here the bounds derived in Lemma 13:
There exists a constant , such that denoting , we have
Furthermore, letting , then is -sub-Gaussian.
Denote . For simplicity, we will directly take the derivative of this function. This computation can be made rigorous by considering smooth approximation of a truncated squared function, with bounded second derivative, and using the definition of weak solution. We get:
which implies by applying Gronwall’s lemma we have
Let us consider the nonlinear dynamics for the variable :
Denote and
We deduce that we can rewrite as the sum of three random variables:
By assumption is -bounded, and thus is -sub-Gaussian. By the boundedness of and , Cauchy Schwartz inequality, and by , then for , we have , hence the random variable is -bounded and thus -sub-Gaussian. The random variable is a Gaussian random variable with variance
We deduce that is the sum of three (dependent) sub-Gaussian random variables with parameters respectively, and therefore the sum is -sub-Gaussian. ∎
There exists a constant such that with probability at least , we have
Let us start with the non-linear dynamics trajectories. We have in integral form:
where we recall that . Applying Gronwall’s lemma to with Lemma 13 gives:
and by Gronwall’s lemma: . The same proof applies to the other trajectories and we will only write down the corresponding inequality on the integral or summation form:
Furthermore, we have for ,
We will only show the result for the non-linear dynamic. The proof for the particle dynamic will be exactly the same, upon replacing by .
Step 1. Let us consider and :
which gives, after applying Gronwall’s inequality with the bounds of Lemma 13 and 19:
Step 2. Let us bound :
where we defined . By a similar computation as in Lemma 13, we have
Injecting this bound in the above inequality yields:
Another useful bound can be obtained by taking the average over :
We get by a similar computation as in Lemma 13, we have
Step 3. We now bound :
Integrating this upper bound on the probability yields the desired inequality. ∎
E.2 Bound between PDE and nonlinear dynamics
The proof will use the same decomposition in two terms as in the proof of proposition 1.
where we used the upper bound on the second moment of variable in Lemma 18. ∎
We will bound each of these terms separately. For any fixed , we have independently. Define:
which is the absolute value of the sum of martingale differences. Furthermore, we can rewrite which is -sub-Gaussian (product of a sub-Gaussian random variable, by Lemma 18, and a bounded random variable). We can therefore apply Azuma-Hoeffding’s inequality (Lemma 31),
where we used that . Using Lemma 19, we get:
Because is independent of the , we can condition on , and restrict ourselves to the event where . is the absolute value of a sum of martingale difference, with which is -sub-Gaussian (product of a sub-Gaussian random variable and a bounded random variable). We apply Azuma-Hoeffding’s inequality (Lemma 31),
We take the union bound over and get:
Combining the above bounds with the bound on of Lemma 19 yields:
In order to extend this concentration uniformly on the interval , we use the following result:
with probability at least .
Consider . From Lemma 21,
Using Lemma 20 without the union bound over and the bounds on of Lemma 19, we get
The difference in expectation, where the expectation is taken over , is therefore bounded by
with probability at least . ∎
Taking an union bound over in Eq. (57) and bounding the variation inside the grid intervals, we get
Taking and concludes the proof. ∎
E.3 Bound between nonlinear dynamics and particle dynamics
There exists a constant , such that with probability at least , we have
Define . We have
Let us bound each term separately. We have
We decompose the second term into two terms
The last term in Eq. (58) can be decomposed into two terms. Consider :
where we used that \int|a|\rho_{s}({\rm d}{\bm{\theta}})\leq\Big{(}\int a^{2}\rho_{s}({\rm d}{\bm{\theta}})\Big{)}^{1/2} and Lemma 18. We consider and denote:
The concentration of follows from a similar method as in the proof of Lemma 23. For any fixed , we have independently. In particular, we have
and conditioned on is the norm of a martingale difference sum. We furthermore restrict ourselves to the event where . We have which is -sub-Gaussian (the product of a sub-Gaussian random variable and a bounded random variable is sub-Gaussian). We can therefore apply Azuma-Hoeffding ’s inequality (Lemma 31),
Taking the union bound over the
Furthermore, let us consider :
Considering Lemma 20 without the union bound over and the high probability bounds on of Lemma 19, we get:
The difference in expectation, where the expectation is taken over , is bounded by
Noticing that and doing a change of variable, we get:
and the bounds derived above, with an union bound over , we get
We can therefore take the supremum over the interval :
Taking and :
Using the high probability bound on of Lemma 19, we get with probability at least that for all
E.4 Bound between particle dynamics and GD
There exists constant , such that with probability at least , we have
which combined with the upper bound on of Lemma 19, shows that with probability at least , we have
Applying Gronwall’s inequality, we get with probability at least ,
This bound combined with Lemma 21 concludes the proof. ∎
E.5 Bound between GD and SGD
There exists , such that with probability at least , we have
where we denoted the particle distribution of SGD. Hence we get
The following discussion is under the conditional law . Note , and , hence is -sub-Gaussian. Note that by assumption, is -sub-Gaussian (random vector), and , hence is a -sub-Gaussian random vector. As a result, we have under the conditional law is a -sub-Gaussian random vector..
Let . Notice that . Following the same argument as in the proof of Proposition 8, we deduce that for , the martingale difference is -sub-Gaussian under the conditional law . We apply Azuma-Hoeffding’s inequality (Lemma 31)
This bound combined with Lemma 21 concludes the proof. ∎
Appendix F Existence and uniqueness of PDEs solutions
For the readers convenience, we reproduce here the form of the limiting PDE
For fixed coefficient, under assumptions A1, A2, A3, A4, we have and bounded Lipschitz. By [Szn91, Theorem 1.1], these assumptions are sufficient to guarantee the existence and uniqueness of solution of PDE (59).
For general coefficients, the potentials are not bounded and Lipschitz anymore. The existence and uniqueness under assumptions A1, A2, A3, A4, can be derived by a similar argument as in [SS18, Section 4], which uses an adaptation of the argument of [Szn91, Theorem 1.1].
F.2 Equation (diffusion-DD) (noisy SGD)
For the readers convenience, we reproduce here the form of the limiting PDE
Note that this notion of weak solution is equivalent to the one introduced earlier in Eq. (61), see for instance [San15, Proposition 4.2].
For fixed coefficients, the existence and uniqueness of solution of Eq. (62) was proven in [MMN18, Section 10.2], under the assumptions A1, A2, A3, A6. The proof follows from an adaptation of the proof of [JKO98, Theorem 5.1].
For general coefficients, we can follow a similar contraction argument as in [SS18, Section 4] and [Szn91, Theorem 1.1], by bounding more carefully each term.
Assume conditions A1-A5. Then PDE (62) admits a weak solution which is unique.
where |K({\bar{\bm{w}}}^{s},m_{s})|=\Big{|}-v({\bar{\bm{w}}}^{s})-\int au({\bar{\bm{w}}}^{s},{\bm{w}})m_{s}({\rm d}a,{\rm d}{\bm{w}})\Big{|}\leq K+K\sqrt{C_{0}}e^{C_{0}s/2}. We get:
where is a normal random variable with variance bounded by . Taking the expectation with respect to , we get:
We show that for sufficiently small, the mapping is a contraction with respect to this distance.
where is a constant depending on the constants of the assumptions and . Taking the square and using Cauchy-Schwartz inequality
where . Applying Gronwall’s lemma, we get, for any ,
for small enough. We conclude that there exists a constant such that
where we used that the coupling was chosen arbitrarily. ∎
Further, Duhamel’s principle for PDE (62) holds. Denote the heat kernel:
Assume conditions A1-A5. Let be a weak solution of PDE (62). Then, for any , has a density, denoted , which satisfies
Take (which indeed decays to at infinity) as a test function in Eq. (64) for . We get:
where is an arbitrary function with bounded support, which concludes the proof. ∎
The proof follows exactly from the proof of Lemma [MMN18, Lemma 10.7]. ∎
F.3 The noisy PDE as a gradient flow in the space of probability distributions
We include a second independent proof of the existence of a weak solution, which is interesting in itself. It relies on a deep connection pioneered by [JKO98], between Fokker-Planck PDEs and gradient flow in probability space. The proof follows closely the steps detailed in [JKO98]. The arguments are similar to [MMN18, Section 10.2], and we will only detail the differences.
We will consider the set of admissible probability densities,
Assume conditions A1, A2, A3, A6. Let initialization so that . Then the PDE (62) admits a weak solution which is unique. Moreover, for any fixed , is absolutely continuous with respect to the Lebesgue measure, and and are uniformly bounded in .
Given an initialization , there exists a unique solution of the scheme (65).
Moreover, there exists a constant such that and by lower semi-continuity of . We only need to check lower semi-continuity of to conclude that is indeed a minimizer. Uniqueness comes from convexity of the functional and strict convexity of .
where we used that . Because is arbitrarily large, we conclude that
or equivalently . We only need to consider the term . See the proof of [MMN18, Lemma 10.6] for more details.
Hence applying Gronwall’s inequality to , and considering , we get . Therefore, for , we get . We deduce that
Let us consider the derivative of with respect to . Recall that is symmetric.
Denote and , and . Consider the first term
Using that , and Eq. (67) and Eq. (68), we get for
where we used that from Eq. (67), and . The same computation shows that the second and third terms, as well as the term depending on are .
Taking , we conclude that:
This equality combined with the analysis of [JKO98, Theorem 5.1] shows that is indeed a weak solution of PDE (62). The proof of uniqueness follows from the regularity Lemma 28 and a standard method from elliptic-parabolic equations (see [JKO98, Theorem 5.1] for details). ∎
Appendix G Proof of Theorem 4
We prove the case for general coefficients. The proof of fixed coefficient is the same but simpler.
Step 1. Bound the support of .
Let satisfying the non-linear dynamics
with initialization , and given by Eq. (Rescaled-DD). Then we have
The last inequality follows from the assumption that . Note will always decrease along the trajectory, i.e., we have . As a result, we have , so that
Denoting . Since , we have
Step 2. Bound .
For , we have
The last inequality follows from and
Note that, by the coupling in terms of nonlinear dynamics, for any , we have
Step 2. Bound .
Letting denote the coupling that achieves the distance between and , we have
and the assumption that . This gives
and . This gives
Remember the notation and we have shown in step 1, we have
Step 3. Bound the difference of mean field and linearized residue dynamics .
We now consider the mean field residual dynamics (RD) and the linearized residual dynamics (17). Defining , we have
Since , this implies
Using the bound (75), and , we obtain
Integrating this inequality yields Eq. (20). Eq. (21) follows by triangle inequality.
which is independent of . Hence we have in both cases
Appendix H The mean field limit and kernel limit
This section is a self-contained note comparing the mean field limit and kernel limit. We introduce the distributional dynamics and residual dynamics, which we consider in the pre-limit and in the limit of infinite number of neurons.
Let us emphasize that the material presented here is not new and appears in the literature, possibly in a slightly different formulations.
Here serves as a scale parameter, which can be used to explore different regimes of the learning dynamics. We minimize the population risk over :
In the rest of this appendix, we will first consider the gradient flow dynamics of the finite neuron risk function. This can be described via a distributional dynamics, which is a flow in the space of probability measures. The distributional dynamics induces an evolution of the residuals at the data points, which we call residual dynamics. We then consider the limit , which we refer to as the mean field limit.
Finally, we consider the limit of both after , that we call the kernel limit. Of course, it is also possible (and interesting) to study joint limits [JGH18]. Our rationale for the focusing on after (following [CB18a]) is that it allows to explore the crossover between mean field and kernel behaviors.
H.2 The residual dynamics in the pre-limit
Calculating the gradient using chain rule, we get
We consider the gradient flow ODE with time reparameterization given by ,
The time derivative of can be calculated using the chain rule. We have
Taking the residue function to be , we have
with initialization and independently. We call Eq. (79) the residual dynamics. The residual dynamics is not a self-contained equation and depends on .
H.3 The distributional dynamics in the pre-limit
Define the prediction function with distribution and scaled parameter to be
Consider again the gradient flow dynamics
with independently. We call dynamics (80) the distributional dynamics. The distributional dynamics is equivalent to the gradient flow.
H.4 The coupled dynamics
Writing the distributional dynamics and residual dynamics together (in the pre-limit), we have
with initialization conditions , , and .
Note these coupled dynamics are random, where the randomness comes from the random initialization .
H.5 The mean field limit
In the mean field limit, we fix and take . Under some conditions, it can be shown that there exists satisfying the mean field distributional dynamics
with initialization condition . Moreover, we have almost surely (over independently)
The mean field distributional dynamics was proposed and studied in [MMN18, SS18, RVE18, CB18b] under various conditions.
Now define the mean field residual function to be
For any fixed , we have almost surely
Under some regularity conditions, it is not hard to show that this mean field residual function satisfies mean field residual dynamics
The mean field residual dynamics is not a self-contained equation. It depends on the distribution through the kernel . The mean field residual dynamics was first explicitly given in [RVE18, Proposition 2.5].
H.6 The kernel limit
Theorem 4 shows that, as becomes large, for any fixed , we have
In this limit, the mean field residual dynamics converges to the linearized residual dynamics,
The linearized residual dynamics is exactly the same as the continuous time kernel boosting dynamics with kernel , whose solution can be written down explicitly
When the kernel is strictly positive definite, one can show that the -norm of the residual function converges to as time goes to infinity.
The kernel limit is studied in [JGH18, GJS+19] in the joint limit , and in a multi-layer neural network settings. The specific limit considered here ( followed by ) is discussed in [CB18a].
H.7 Kernel limit as kernel ridge regression
The following proposition considers the scaling limit (kernel limit) of the prediction function at time ,
where is the solution of the rescaled distributional dynamics (Rescaled-DD).
This fact already appears (implicitly or explicitly) in several of the papers mentioned above. We state and prove it here for the sake of completeness.
Given a data set , kernel ridge regression is a function estimator that solves the following minimization problem
The norm is the reproducible kernel Hilbert space (RKHS) norm of function , where the RKHS is associated to the kernel . The solution of the minimization problem above gives
Proposition 19 shows that, the mean field prediction function in the kernel limit is performing a kernel ridge regression with regularization parameter .
Using chain rule, the time derivative of the prediction function gives
By the same argument as Step 2 of Theorem 4, we have
Now, we denote be the solution of the following linearized prediction dynamics,
together with we get
Appendix I Technical lemmas
Denote . Then we have
This lemma is proven in [MMN18, Section A, Lemma A.1]. ∎