A central puzzle in the theory of deep learning is how neural networks generalize even when trained without any explicit regularization, and when there are far more learnable parameters than training examples. In such an underdetermined optimization problem, there are many global minima with zero training loss, and gradient descent seems to prefer solutions that generalize well (see Zhang et al. (2017)). Hence, it is believed that gradient descent induces an implicit regularization (or implicit bias) (Neyshabur et al., 2015, 2017), and characterizing this regularization/bias has been a subject of extensive research.
Several works in recent years studied the relationship between the implicit regularization in linear neural networks and rank minimization. A main focus is on the matrix factorization problem, which corresponds to training a depth-2 linear neural network with multiple outputs w.r.t. the square loss, and is considered a well-studied test-bed for studying implicit regularization in deep learning. Gunasekar et al. (2018c) initially conjectured that the implicit regularization in matrix factorization can be characterized by the nuclear norm of the corresponding linear predictor. This conjecture was further studied in a string of works (e.g., Belabbas (2020); Arora et al. (2019); Razin and Cohen (2020)) and was formally refuted by Li et al. (2020). Razin and Cohen (2020) conjectured that the implicit regularization in matrix factorization can be explained by rank minimization, and also hypothesized that some notion of rank minimization may be key to explaining generalization in deep learning. Li et al. (2020) established evidence that the implicit regularization in matrix factorization is a heuristic for rank minimization. Razin et al. (2021) studied implicit regularization in tensor factorization (a generalization of matrix factorization). They demonstrated, both theoretically and empirically, implicit bias towards low-rank tensors. Going beyond factorization problems, Ji and Telgarsky (2018a, 2020) showed that in linear networks of output dimension 1, gradient flow (GF) w.r.t. exponentially-tailed classification losses converges to networks where the weight matrix of every layer is of rank 1.
However, once we move to nonlinear neural networks (which are by far the more common in practice), things are less clear. Empirically, a series of works studying neural network compression (cf. Denton et al. (2014); Yu et al. (2017); Alvarez and Salzmann (2017); Arora et al. (2018); Tukan et al. (2020)) showed that replacing the weight matrices by low-rank approximations results in only a small drop in accuracy. This suggests that the weight matrices in practice are not too far from being low-rank. However, whether they provably behave this way remains unclear.
In this work we consider fully-connected nonlinear networks employing the popular ReLU activation function, and study whether GF is biased towards networks where the weight matrices have low ranks. On the negative side, we show that already for small (depth and width 2) ReLU networks, there is no rank-minimization bias in a rather strong sense. On the positive side, for deeper and possibly wider overparameterized networks, we identify reasonable settings where GF is biased towards low-rank solutions. In more details, our contributions are as follows:
Next, for ReLU networks that are overparameterized in terms of depth and have width ≥2, we identify interesting settings in which GF is biased towards low ranks:
The implicit regularization in matrix factorization and linear neural networks with the square loss was extensively studied, as a first step toward understanding implicit regularization in more complex models (see, e.g., Gunasekar et al. (2018c); Razin and Cohen (2020); Arora et al. (2019); Belabbas (2020); Eftekhari and Zygalakis (2020); Li et al. (2018); Ma et al. (2018); Woodworth et al. (2020); Gidel et al. (2019); Li et al. (2020); Yun et al. (2020); Azulay et al. (2021); Razin et al. (2021)). As we already discussed, some of these works showed bias toward low ranks.
Organization. In Sec. 2 we provide necessary notations and definitions. In Sec. 3 we state our negative results for depth-2 networks. In Sec. 4 and 5 we state our positive results for deep ReLU networks. In Sec. 6 we describe the ideas for the proofs of the main theorems, with all formal proofs deferred to the appendix.
Preliminaries
Neural networks.
Optimization problem and gradient flow (GF).
We assume that the data is realizable, that is, minθL(θ)=0. Moreover, we focus on settings where the network is overparameterized, in the sense that L has multiple (or even infinitely many) global minima.
We consider gradient flow (GF) on the objective given in Eq. (1). This setting captures the behavior of gradient descent with an infinitesimally small step size. Let θ(t) be the trajectory of GF. Starting from an initial point θ(0), the dynamics of θ(t) is given by the differential equation dtdθ(t)=−∇LX,Y(θ(t)). Note that the ReLU function is not differentiable at . Practical implementations of gradient methods define the derivative σ′(0) to be some constant in $.Inthisworkweassumeforconveniencethat\sigma^{\prime}(0)=0.WesaythatGFconvergesif\lim_{t\to\infty}{\boldsymbol{\theta}}(t)exists.Inthiscase,wedenote{\boldsymbol{\theta}}(\infty):=\lim_{t\to\infty}{\boldsymbol{\theta}}(t)$.
Gradient flow does not even approximately minimize ranks
In this section we consider rank minimization in depth-2 networks NW,V trained with the square loss. We show that even for the simple case of size-2 datasets, under mild assumptions, GF does not converge to a minimum-rank solution even approximately.
To make the setting non-trivial, we need to show that such low-rank zero-loss solutions exist at all. The following theorem shows that this is true for almost all size-2 datasets:
The theorem follows by constructing a network where the weight vectors of the neurons in the first layer have opposite directions (and hence the weight matrix is of rank 1), such that each neuron is active for exactly one input. Then, it is possible to show that for an appropriate choice of the weights in the second layer the network achieves zero loss. See Appendix A for the formal proof.
Thm. 1 implies that zero-loss solutions of rank 1 exist. However, we now show that GF does not converge to such solutions. We prove this result under the following assumptions:
The assumptions that xi,yi are of unit norm are mostly for technical convenience, and we believe that they are not essential.
and ∥vi(0)∥<21 for all i∈{1,2}. If GF converges to a zero-loss solution NW(∞),V(∞), then rank(W(∞))=2.
By the above theorem, GF does not minimize the rank even in a very simple setting where the dataset contains two inputs with angle larger than π/2 (as long as the initialization point is sufficiently close to ). In particular, if the dataset is drawn from the uniform distribution on the sphere then this condition holds with probability 1/2.
While Thm. 2 shows that GF does not minimize the rank, it does not rule out the possibility that it converges to a solution which is close to a low-rank solution. There are many ways to define such closeness, such as the ratio of the Frobenius and spectral norms, the Frobenius distance from a low-rank solution, or the exponential of the entropy of the singular values (cf. Rudelson and Vershynin (2007); Sanyal et al. (2019); Razin and Cohen (2020); Roy and Vetterli (2007)). However, for 2×2 matrices they all boil down to either having the two rows of the matrix being nearly aligned, or having at least one of them very small (at least compared to the other). In the following theorem, we show that under the assumptions stated above, for any fixed dataset, with at least constant probability, GF converges to a zero-loss solution, where the two row vectors are bounded away from , the ratio of their norms are bounded, and the angle between them is bounded away from and from π (all by explicit constants that depend just on the dataset and are large in general). Thus, with at least constant probability, GF does not minimize any reasonable approximate notion of rank.
Let E be the event that GF converges to a zero-loss solution NW(∞),V(∞) such that
∥wi(∞)∥∈(23,41+3(sin∡(x1,x2))24) for all i∈{1,2}.
Then, Pr[E]≥2⋅(2π∡(x1,x2))2.
We note that in Thm. 3 the weights in the second layer are initialized to zero, while in Thm. 2 the assumption on the initialization is weaker. This difference is for technical convenience, and we believe that Thm. 3 should hold also under weaker assumptions on the initialization, as the next empirical result demonstrates.
Our theorems imply that for standard initialization schemes, GF will not converge close to low-rank solutions, with some positive probability. We now present a simple experiment that corroborates this and suggests that, furthermore, this holds with high probability.
Equivalently, we have the following upper bound on the harmonic mean of the ratios ∥Wi∗∥σ∥Wi∗∥F:
By the above theorem if k′ is much larger than k, then the average ratio between the spectral and the Frobenius norms (Eq. (3)) is at least roughly 1. Likewise, the harmonic mean of the ratio between the Frobenius and the spectral norms (Eq. (4)), namely, the square root of the stable rank, is at most roughly 1. Noting that both these ratios equal 1 if and only if the matrix is of rank 1, we see that there is a bias towards low-rank solutions as the depth k′ of the trained network increases. Note that the result does not depend on the width of the networks. Thus, even if the width m′ is large, the average ratio is close to 1. Also, note that the network N of depth k in the theorem might have high ranks (e.g., rank m for each weight matrix), but once we consider networks of a large depth k′ then the dataset becomes realizable by a network of small average rank, and GF converges to such a network.
Rank minimization in deep networks with exponentially-tailed losses
In this section, we turn to consider GF in classification tasks with exponentially-tailed losses, namely, the exponential loss or the logistic loss.
The following well-known result characterizes the implicit bias in homogeneous neural networks trained with the logistic or the exponential loss:
Let Nθ be a homogeneous ReLU neural network. Consider minimizing the average of either the exponential or the logistic loss over a binary classification dataset using GF. Suppose that the average loss converges to zero as t→∞. Then, GF converges in direction to a first order stationary point (KKT point) of the following maximum margin problem in parameter space:
Equivalently, we have the following upper bound on the harmonic mean of the ratios ∥Wi∗∥σ∥Wi∗∥F:
By the above theorem, if k′ is much larger than k, then the average ratio between the spectral and the Frobenius norms (Eq. (7)) is at least roughly 1/2. Likewise, the harmonic mean of the ratio between the Frobenius and the spectral norms (Eq. (8)), i.e., the square root of the stable rank, is at most roughly 2. Note that the result does not depend on the width of the networks. Thus, it holds even if the width m′ is very large. Similarly to the case of Thm. 4, we note that the network N of depth k might have high ranks (e.g., rank m for each weight matrix), but once we consider networks of a large depth k′, then the dataset becomes realizable by a network of small average rank, and GF converges to such a network.
The combination of the above result with Lemma 1 suggests that, in overparameterized deep fully-connected networks, GF tends to converge in direction to neural networks with low ranks. Note that we consider the exponential and the logistic losses, and hence if the loss tends to zero as t→∞, then we have ∥θ(t)∥→∞. To conclude, in our case, the parameters tend to have an infinite norm and to converge in direction to a low-rank solution. Moreover, note that the ratio between the spectral and the Frobenius norms is invariant to scaling, and hence it suggests that after a sufficiently long time, GF tends to reach a network with low ranks.
Proof ideas
In this section we describe the main ideas for the proofs of Theorems 2, 3, 4 and 5. The full proofs are given in the appendix.
We define the following regions (see Fig. 2):
Intuitively, D defines the “dead” region where the relevant neuron will output on both x1,x2; S is the “active” region where the relevant neuron will output a positive output on both x1,x2; and S1,S2 are the “partially active” regions, where the relevant neuron will output a positive output on one point, and on the other.
Assume towards contradiction that GF converges to some zero-loss network NW(∞),V(∞) with rank(W(∞))<2. Since NW(∞),V(∞) attains zero loss, then Y=V(∞)σ(W(∞)X), and hence
Therefore, the weight vectors w1(∞) and w2(∞) are not in the region D. Indeed, if w1(∞) or w2(∞) are in D, then at least one of the rows of σ(W(∞)X) is zero, in contradiction to Eq. (9). In particular, it implies that w1(∞) and w2(∞) are non-zero. Since by our assumption we have rank(W(∞))<2, then we conclude that rank(W(∞))=1. We denote w2(∞)=αw1(∞) where α=0. Note that if α>0, then σ(w2(∞)⊤xj)=ασ(w1(∞)⊤xj) for all j∈{1,2}, in contradiction to Eq. (9). Thus, α<0. Since we also have w1(∞),w2(∞)∈D, then one of these weight vectors is in S1∖∂S1 and the other is in S2∖∂S2 (as can be seen from Fig. 2). Assume w.l.o.g. that w1(∞)∈S1∖∂S1 and w2(∞)∈S2∖∂S2.
By observing the gradients of LX,Y w.r.t. wi for i∈{1,2}, the following facts follow. First, if wi(t)∈D at some time t, then dtdwi(t)=0, hence wi remains at D indefinitely, in contradiction to wi(∞)∈Si∖∂Si. Thus, the trajectory wi(t) does not visit D. Second, if wi(t)∈Si at time t, then dtdwi(t)∈span{xi}. Since wi(∞)∈Si∖∂Si, we can consider the last time t′ that wi enters Si, which can be either at the initialization (i.e., t′=0) or when moving from S (i.e., t′>0). For all time t≥t′ we have dtdwi(t)∈span{xi}. It allows us to conclude that wi(∞) must be in a region Ai which is illustrated in Fig. 3 (by the union of the orange and green regions).
Furthermore, we show that ∥wi(∞)∥ cannot be too small, namely, obtaining a lower bound on ∥wi(∞)∥. First, a theorem from Du et al. (2018) implies that ∥wi(t)∥2−∥vi(t)∥2 remains constant throughout the training. Since at the initialization both ∥wi(0)∥ and ∥vi(0)∥ are small, the consequence is that ∥vi(∞)∥ is small if ∥wi(∞)∥ is small. Also, since NW(∞),V(∞) attains zero loss and wi(∞)∈Si for all i∈{1,2}, then we have yi=vi(∞)(wi(∞)⊤xi), namely, only the i-th hidden neuron contributes to the output of NW(∞),V(∞) for the input xi. Since ∥yi∥=∥xi∥=1, it is impossible that both ∥wi(∞)∥ and ∥vi(∞)∥ are small. Hence, we are able to obtain a lower bound on ∥wi(∞)∥, which implies that wi(∞) is in a region Fi which is illustrated in Fig. 3.
Finally, we show that since w1(∞)∈F1 and w2(∞)∈F2 then the angle between w1(∞) and w2(∞) is smaller than π, in contradiction to w2(∞)=αw1(∞).
2 Theorem 3
We show that if the initialization is such that w1(0)∈S1∖∂S1 and w2(0)∈S2∖∂S2 (or, equivalently, that w1(0)∈S2∖∂S2 and w2(0)∈S1∖∂S1), then GF converges to a zero-loss network, and ∥w1(∞)∥,∥w2(∞)∥, ∡(w1(∞),w2(∞)) are in the required intervals. Since by simple geometric arguments we can show that the initialization satisfies this requirement with probability at least 2⋅(2π∡(x1,x2))2, the theorem follows.
Indeed, suppose that w1(0)∈S1∖∂S1 and w2(0)∈S2∖∂S2. We argue that GF converges to a zero-loss network and ∥w1(∞)∥,∥w2(∞)∥,∡(w1(∞),w2(∞)) are in the required intervals, as follows. By analyzing the dynamics of GF for such an initialization, we show that for all t and i we have dtdwi(t)=Ci(t)xi for some Ci(t)≥0. Thus, wi(t) moves only in the direction of xi, and wi(t)∈Si∖∂Si for all t. Moreover, we are able to prove that these properties of the trajectories w1(t) and w2(t) imply that GF converges to a zero-loss network NW(∞),V(∞). Then, by similar arguments to the proof of Thm. 2 we have wi(∞)∈Fi for all i∈{1,2}, where Fi are the regions from Fig. 3, and it allows us to obtain the required bounds on ∥w1(∞)∥,∥w2(∞)∥, and ∡(w1(∞),w2(∞)).
3 Theorems 4 and 5
The intuition for the proofs of both theorems can be roughly described as follows. If the dataset is realizable by a shallow network where the Frobenius norm of each layer is B, then it is also realizable by a deep network where the Frobenius norm of each layer is B∗, where B∗ is much smaller than B. Moreover, if the network is sufficiently deep then B∗ is not much larger than 1. On the other hand, since for the input xi with ∥xi∥≤1 the output of the network is of size at least 1, then the average spectral norm of the layers is at least 1. Hence, the average ratio between the spectral and the Frobenius norms cannot be too small.
We now describe the proof ideas in a bit more detail, starting with Thm. 4. We use the network N of width m and depth k to construct a network N′ of width m′≥m and depth k′>k as follows. The first k layers of N′ are obtained by scaling the layers of N by a factor α:=(B1)k′k′−k. Since the output dimension of N is 1, then the k-th hidden layer of N′ has width 1. Then, the network N′ has k′−k additional layers of width 1, such that the weight in each of these layers is β:=(B1)−k′k. Overall, given input xi, we have
We denote by θ′ the parameters of the network N′.
Let θ∗=[W1∗,…,Wk′∗] be a global optimum of Problem 2. From the optimality of θ∗ it is possible to show that the layers in θ∗ must be balanced, namely, ∥Wi∗∥F=Wj∗F for all i,j∈[k′]. We denote by B∗ the Frobenius norm of the layers. From the global optimality of θ∗ we also have ∥θ∗∥≤θ′. Hence, by a calculation we can obtain
Moreover, we show that since there is i∈[n] with ∥xi∥≤1 and yi≥1, then
Combining the last two displayed equations we get
Note that the arguments above do not depend on the ranks of the layers in N. Thus, even if the weight matrices in N have high ranks, once we consider deep networks which are optimal solutions to Problem 2, the ratios between the spectral and the Frobenius norms are close to 1.
We now turn to Thm. 5. The proof follows a similar approach to the proof of Thm. 4. However, here the outputs of the network N can be either positive or negative. Hence, when constructing the network N′ as above, we cannot have width 1 in layers k+1,…,k′, since the ReLU activation will not allow us to pass both positive and negative values. Still, we show that we can define a network N′ such that the width in layers k+1,…,k′ is 2 and we have N′(xi)=N(xi) for all i∈[n]. Then, the theorem follows by arguments similar to the proof of Thm. 4, with the required modifications.
Funding Acknowledgements
This research is supported in part by European Research Council (ERC) grant 754705.
References
Appendix A Proof of Thm. 1
Consider the matrix σ(WX) of size dhidden×n, where σ acts entrywise. Note that our assumption on W implies that rank(σ(WX))=n. Thus, the dhidden×dhidden matrix Z:=[σ(WX)†0] satisfies Zσ(WX)=[In0], where A† denotes the Moore-Penrose inverse of a matrix A, and In is the n×n identity matrix. Hence, the matrix M:=[Y0] of dimensions dout×dhidden yields MZσ(WX)=Y. By setting V:=MZ, the network NW,V achieves zero loss. Namely, NW,V(X)=Y. ∎
Appendix B Proof of Thm. 2
We define the following regions of interest:
Assume, for the sake of contradiction, that GF converges to some zero-loss network NW(∞),V(∞) with rank(W(∞))<2. On the one hand, in Lemma 3 we show that the weight vectors w1(∞) and w2(∞) are non-zero, and satisfy w2(∞)=αw1(∞) with α<0. It implies that the straight line that connects w1(∞) and w2(∞), denoted as w1w2, goes through the origin. On the other hand, in Lemma 4 we show that wi(∞)∈D for every i∈{1,2}. In other words, w1w2 cannot intersect the D∖{0} region. Thus, one neuron must lie in S1∖∂S1 and the other neuron in S2∖∂S2. W.l.o.g., let wi(∞)∈Si∖∂Si for all i∈{1,2}. Therefore, by Lemma 6, it holds that \measuredangle\big{(}\mathbf{w}_{1}(\infty),\mathbf{w}_{2}(\infty)\big{)}\in\Big{[}\pi-\measuredangle(\mathbf{x}_{1},\mathbf{x}_{2}),\measuredangle(\mathbf{x}_{1},\mathbf{x}_{2})+2\arcsin{\frac{2\max_{i\in}{\left\|{\mathbf{w}_{i}(0)}\right\|}}{\sqrt{3}}}\Big{)}. To complete the proof by contradiction, it remains to show that \measuredangle\big{(}\mathbf{w}_{1}(\infty),\mathbf{w}_{2}(\infty)\big{)}<\pi so that w2(∞)=αw1(∞). Recall that we initialize the network such that {\left\|{\mathbf{w}_{i}(0)}\right\|}<\frac{\sqrt{3}}{2}\cos\big{(}{\frac{\measuredangle(\mathbf{x}_{1},\mathbf{x}_{2})}{2}}\big{)}=\frac{\sqrt{3}}{2}\sin\big{(}\frac{\pi}{2}-\frac{\measuredangle(\mathbf{x}_{1},\mathbf{x}_{2})}{2}\big{)}. Hence, \measuredangle\big{(}\mathbf{w}_{1}(\infty),\mathbf{w}_{2}(\infty)\big{)}<\pi, as required.
Now, we prove that α<0. Assume for the sake of contradiction that α>0. Then, we have σ(w2⊤xj)=ασ(w1⊤xj) for all j∈. Thus, rank(σ(WX))≤1. Therefore, rank(Vσ(WX))≤min{rank(V),rank(σ(WX))}≤1. Since by Assumption 1 we have rank(Y)=2, then we conclude that Y=Vσ(WX), in contradiction to the zero-loss assumption. Therefore, α<0, as required. ∎
Assume that there is i∈ such that wi∈D. Hence, σ(wi⊤xj)=0 for all j∈. Thus, rank(σ(WX))≤1. Therefore, rank(Vσ(WX))≤min{rank(V),rank(σ(WX))}≤1. Since by Assumption 1 we have rank(Y)=2, then we conclude that Y=Vσ(WX), in contradiction to the zero-loss assumption. ∎
Note that if wi(t)∈D then the gradient of LX,Y w.r.t. wi is zero. Hence wi remains constant for all t′≥t. Therefore, wi(∞)∈D. The claim now follows from Lemma 4. ∎
Case t0(i)=0: If the last time that wi enters Si is at initialization, then we have t0(i)=0. Our assumptions on the initialization imply that:
Note that by Lemma 5 it is not possible that wi(0)∈D, and hence we cannot have wi(0)∈∂Si∩D.
Otherwise (i.e., t0(i)>0): In that case, t0(i) is when the neuron moves from some other region to Si. The other region can only be S or D, due to the geometry that Assumption 2 imposes. Since Lemma 5 implies that at any time no neuron is in D, then the previous region is necessarily S. Hence, we have:
Therefore, the region of all neurons that are reachable under the aforementioned dynamics of GF is
We can assume that λ≥0 in the above definition, because every aˉ∈{w+λxi∣w∈Ei,λ<0}∖Ai satisfies aˉ∈/Si.
We denote ϵ0(i):=∥wi(0)∥2−∥vi(0)∥2. By Lemma 9 we have ϵ0(i)=∥wi(t)∥2−∥vi(t)∥2 for any time t≥0, and hence ϵ0(i)=∥wi(∞)∥2−∥vi(∞)∥2. By Lemma 8 we obtain ∥wi(∞)∥≥1−∣ϵ0(i)∣ for every i∈. We define a new region of interest: The set of all feasible neurons at the convergence of GF, i.e., neurons that are reachable and satisfy the minimal norm requirement. Formally,
The regions Ai and Fi are illustrated in Figure 3. Recall that all neurons are initialized such that ∥wi(0)∥,∥vi(0)∥<21 for all i∈. Thus, we have ϵ0(i)<(21)2=41 for all i∈. Hence,
We now consider the angle between w1(∞) and w2(∞). On the one hand, the minimal angle between the neurons is achieved when w1(∞) and w2(∞) lie on the “non-dead boundaries” of S1,S2. That is,
where bi∈∂(Si)∖D. On the other hand, the angle between the neurons is maximized when
Note that in the above expression the angle \measuredangle\big{(}\mathbf{w}_{i}(\infty),\mathbf{x}_{i}\big{)} corresponds to the case where wi(∞) is in the direction w.r.t. xi which is closer to D and farther from S. Due to Eq. (10) and the definition of Fi, the appropriate angle \measuredangle\big{(}\mathbf{w}_{i}(\infty),\mathbf{x}_{i}\big{)} in the above expression can be upper bounded by arcsin∥wi(∞)∥∥wi(0)∥. It corresponds to the case where wi is initialized in Si such that ∡(wi(0),xi) is close to π/2, and wi follows the trajectory from Eq. (10). Using Eq. (11) we have arcsin∥wi(∞)∥∥wi(0)∥<arcsin32∥wi(0)∥. Hence, we get
Combining the above with Eq. (12) we obtain
Finally, we obtain an upper bound for ∥wi(∞)∥. We have \mathbf{w}_{i}(\infty)^{\top}\mathbf{x}_{i}=\|\mathbf{w}_{i}(\infty)\|\cdot\|\mathbf{x}_{i}\|\cos{\measuredangle\big{(}\mathbf{w}_{i}(\infty),\mathbf{x}_{i}\big{)}}>\frac{\sqrt{3}}{2}\cos{\measuredangle\big{(}\mathbf{w}_{i}(\infty),\mathbf{x}_{i}\big{)}} for all i∈. Note that \measuredangle\big{(}\mathbf{w}_{i}(\infty),\mathbf{x}_{i}\big{)} corresponds either to the case where wi(∞) is in the direction w.r.t. xi which is closer to D and farther from S, or closer to S and farther from D. For the former case, we saw that \measuredangle\big{(}\mathbf{w}_{i}(\infty),\mathbf{x}_{i}\big{)}<\arcsin{\frac{2{\left\|{\mathbf{w}_{i}(0)}\right\|}}{\sqrt{3}}}. In the latter case, \measuredangle\big{(}\mathbf{w}_{i}(\infty),\mathbf{x}_{i}\big{)}=\measuredangle\big{(}\mathbf{x}_{1},\mathbf{x}_{2}\big{)}-\measuredangle\big{(}\mathbf{w}_{i}(\infty),\mathbf{x}_{3-i}\big{)}\leq\measuredangle\big{(}\mathbf{x}_{1},\mathbf{x}_{2}\big{)}-\frac{\pi}{2}. Therefore, \mathbf{w}_{i}(\infty)^{\top}\mathbf{x}_{i}>\frac{\sqrt{3}}{2}\cos\max{\left\{{\arcsin{\frac{2{\left\|{\mathbf{w}_{i}(0)}\right\|}}{\sqrt{3}}},\measuredangle\big{(}\mathbf{x}_{1},\mathbf{x}_{2}\big{)}-\frac{\pi}{2}}\right\}}. Since the network has zero-loss, i.e., it interpolates the entire dataset, then we have that vi(∞)=wi(∞)⊤xi1yi. Hence,
By Lemma 9, we have ∥wi(∞)∥2−∥vi(∞)∥2=∥wi(0)∥2−∥vi(0)∥2<41. Therefore,
The derivative of the LX,Y w.r.t. the matrix W is
Here, ⊙ denotes the Hadamard product (i.e., the entrywise product). Note that ∂W∂LX,Y(NW,V) is a matrix whose (i,j)-th entry is ∂Wi,j∂LX,Y(W,V). We denote the i-th row of σ′(WX) by σ′(WX)i. We have
If wi∈Si then the j-th entry of the aforementioned row vector is
Since the derivative of the loss w.r.t. the i-th neuron wi is the i-th row of ∂W∂LX,Y(W,V), we conclude that
By setting ct(i)=−α(i), the proof is done. ∎
Since the network has zero loss, for all i∈ we have
Since wi∈Si for every i∈, we have σ(wk⊤xi)={wi⊤xi0if k=iotherwise. Hence, the above expression is equal to
Case ∥wi∥≤∥vi∥: We have that ∥vi∥2≥1. Then,
Otherwise: Similarly, we have ∥wi∥2≥1. Then,
Let Nθ be a fully-connected depth-k ReLU network, where k>1. Denote θ=[W(1),…,W(k)]. Consider minimizing any differentiable loss function (e.g., the square loss) over a dataset using GF. Then, for every l∈[k−1] at all time t we have
Moreover, for every l∈[k−1] and i∈[dl] at all time t we have
where W(l)[i,:] is the vector of incoming weights to the i-th neuron in the l-th hidden layer (i.e., the i-th row of W(l)), and W(l+1)[:,i] is the vector of outgoing weights from this neuron (i.e., the i-th column of W(l+1)).
Appendix C Proof of Thm. 3
for all i∈, where ϕi:=(wi⊤xi)vi−yi=NW,V(xi)−yi. We denote the parameters of the network by θ=[W,V]. Moreover, when wi∈Si∖∂Si for all i∈ we denote LX,Yi(θ)=21∥ϕi∥2. Then, we have LX,Y(θ)=∑i=12LX,Yi(θ).
Let t1>0 and suppose that for all t∈[0,t1] and i∈ we have wi(t)∈Si∖∂Si, and that vi(0)=0. Then, we have LX,Yi(θ(t1))<LX,Yi(θ(0)). Moreover, for every time t where wi(t)∈Si∖∂Si for all i∈ we have dtdLX,Yi(θ(t))≤0.
For time t such that wi(t)∈Si∖∂Si for all i∈ we denote Fi(t):=LX,Yi(θ(t))=21∥ϕi(t)∥2. Let θi:=[wi,vi]. We have
where we used the fact that LX,Yi(θ) depends only on θi. Therefore, dtdLX,Yi(θ(t))≤0.
Note that ∇θiLX,Yi(θ(t))2 is continuous as a function of t, and at time we have
where the last inequality is since wi⊤(0)xi>0 and yi=0. Combining the above with Eq. (C), we conclude that there is some small enough t0∈(0,t1) such that for all t∈[0,t0] we have dtdFi(t)<0. Moreover, Eq. (C) implies that for all t∈[t0,t1] we have dtdFi(t)≤0. Hence, Fi(t1)≤Fi(t0)<Fi(0). ∎
Suppose that we initialize θ(0) such that wi(0)∈Si∖∂Si and vi(0)=0 for all i∈. For every sufficiently small t′>0 we have for every t∈[0,t′] and i∈ that wi(t)∈Si∖∂Si, and at time t′ we have vi⊤(t′)ϕi(t′)<0 and vi(t′)∈span{yi}. Moreover, LX,Yi(θ(t′))<LX,Yi(θ(0)).
Since wi(0)∈Si∖∂Si then wi⊤(0)xi>0 and hence we obtain dtdgi(0)<0.
Overall, the function gi is continuously differentiable with gi(0)=0 and dtdgi(0)<0 and therefore we have gi(t′)<0 for every small enough t′>0.
It remains to show that vi(t′)∈span{yi}. Since for every t∈[0,t′] we have wi(t)∈Si∖∂Si, then for every t∈[0,t′] we have
Since the above holds for all t∈[0,t′] and vi(0)=0, then for all t∈[0,t′] we have vi(t)∈span{yi}. Thus, vi remains on the line span{yi}. ∎
Suppose that we initialize θ(0) such that wi(0)∈Si∖∂Si and vi(0)=0 for all i∈. Let t′>0 as in Lemma 11, and denote wi′:=wi(t′) for i∈. Let
Then, for all t≥t′ we have θ(t)∈G.
Moreover, for all t2≥t1≥t′ and all i∈ we have
By Lemma 11 we have θ(t′)∈G. Let t≥t′ and suppose that θ(t)∈G. Note that for all i∈ we have wi(t)=wi′+ci(t)xi for some ci(t)≥0. Since wi′∈Si∖∂Si then we also have wi(t)∈Si∖∂Si. Hence,
Since by the definition of G we have vi⊤(t)ϕi(t)≤0 then the above can be written as ci′(t)xi for some ci′(t)≥0. Moreover,
Since by the definition of G we have vi(t)∈span{yi}, then the above is also in span{yi}.
Moreover, by Lemma 10 we have dtdLX,Yi(θ(t))≤0.
The above observations imply that as long as vi⊤(t)ϕi(t)≤0 the parameters wi(t) and vi(t) satisfy the conditions in G. We now show that if vi⊤(t)ϕi(t)=0 then dtdwi(t)=dtdvi(t)=0, and hence GF will get stuck at wi(t),vi(t). Thus, GF cannot reach wi,vi with vi⊤ϕi>0.
Suppose that vi⊤(t)ϕi(t)=0, vi(t)∈span{yi}, and LX,Yi(θ(t))≤LX,Yi(θ(t′))<LX,Yi(θ(0)). Note that vi(t)=0, since otherwise we have
in contradiction to our assumption. Now, since vi(t)∈span{yi}, then ϕi(t)=(wi⊤(t)xi)vi(t)−yi∈span{yi}. Thus, both vi(t) and ϕi(t) are in span{yi}, and we have vi(t)=0 and vi⊤(t)ϕi(t)=0. Therefore, ϕi(t)=0. By Eq. (C) it implies that dtdwi(t)=dtdvi(t)=0.
Thus, θ(t)∈G for all t≥t′. It remains to show that for all t2≥t1≥t′ and all i∈ we have wi⊤(t2)xi≥wi⊤(t1)xi. By Eq. (15) and since vi⊤(t)ϕi(t)≤0 for all t≥t′, we can write wi(t1)=wi′+γ1xi and wi(t2)=wi′+γ2xi where γ2≥γ1≥0. Therefore
Suppose that we initialize θ(0) such that wi(0)∈Si∖∂Si and vi(0)=0 for all i∈. Then, GF converges (i.e., W(∞) and V(∞) exist) and LX,Y(W(∞),V(∞))=0. Moreover wi(∞)∈Si∖∂Si for all i∈
By Lemma 12, there is t′>0 such that for all i∈ and t≥t′ we have wi(t)=wi(t′)+ci(t)xi for ci(t)≥0. Hence, wi(t)∈Si∖∂Si for all t≥t′. We have dtdLX,Y(θ(t))=(∇LX,Y(θ(t)))⊤dtdθ(t)=−∥∇LX,Y(θ(t))∥2. Hence, for T≥t′ we have
Since it holds for every T≥t′, then we have
Moreover, since wi(t)∈Si∖∂Si for all i∈ and t≥t′, then by Eq. (C) we have
By Lemma 12 we have (wi⊤(t)xi)2≥(wi⊤(t′)xi)2. Therefore
Letting K:=21∑i=12(wi⊤(t′)xi)21 and combining the above with Eq. (16), we get
Since LX,Y(θ(t)) is non-negative, and since by Lemma 10 it is monotonically non-increasing as a function of t, then we conclude that limt→∞LX,Y(θ(t))=0.
It remains to show that θ(∞) exists, namely, that GF converges. Since wi(t)∈Si∖∂Si for all t≥t′ and limt→∞LX,Y(θ(t))=0, then limt→∞LX,Yi(θ(t))=0 for all i∈. That is, (wi⊤(t)xi)vi(t)→yi as t→∞. By Lemma 12 we can write wi(t)=wi′+ai(t)xi and vi(t)=bi(t)yi, for some ai(t),bi(t) with ai(t)≥0 for all t. Since wi⊤(t)xi>0 and (wi⊤(t)xi)vi(t)→yi then we also have bi(t)>0 for large enough t.
By Lemma 9, ∥vi(t)∥2−∥wi(t)∥2 remains constant throughout the training. Hence, we can write
Since (wi⊤(t)xi)vi(t)→yi, then we conclude that for
we have limt→∞gi(ai(t))=1. The function gi(a) on [0,∞) is continuous and strictly increasing, and lima→∞g(a)=∞. Also, g(0)≤1 since otherwise we cannot have limt→∞gi(ai(t))=1. Thus, there is exactly one point ai′≥0 such that g(ai′)=1, and we have limt→∞ai(t)=ai′. Hence, wi(∞) and vi(∞) exist. Moreover, wi(∞)=wi′+ai′xi∈Si∖∂Si. ∎
By Lemma 13 if we initialize vi(0)=0 and wi(0)∈Si∖∂Si for all i∈, then GF converges and we have LX,Y(θ(∞))=0 and wi(∞)∈Si∖∂Si for all i∈. Also, by our assumption we have
Therefore, by Lemma 6, W(∞)∈W. From the same arguments, W(∞)∈W also if the initialization of wi is such that wi(0)∈S3−i∖∂S3−i for all i∈. Hence,
where α(Si) is the angle that corresponds to the region Si. Formally, the angle of a region Si is defined by α(Si)=∡(a1,a2) where a1,a2∈∂Si are linearly independent.
Let si∈(∂Si)∩(∂S) and let di∈(∂Si)∩(∂D). Note that ∡(si,xi)=∡(x1,x2)−2π and that ∡(di,xi)=2π. Thus,
then W(∞)∈W implies that for all i∈ we have
Appendix D Proof of Thm. 4
Let α=(B1)k′k′−k. Consider the following fully-connected network N′ of width m and depth k′. The weight matrices of layers i∈[k] in N′ are Wi′=αWi. Note that the k-th layer in N′ contains a single neuron, and that since the weights in the first k layers of N′ are obtained from the weights of N by scaling with the parameter α, then for every input xi in the dataset the input to the neuron in layer k in N′ is αk⋅N(xi)=αkyi≥0. The layers i∈{k+1,…,k′} in N′ are of width 1. Hence, their weight matrices are of dimension 1×1. We define these weights by Wi′=β for β:=(B1)−k′k. Thus, for an input xi we have
Let θ′=[W1′,…,Wk′′] be the parameters of N′. Let N∗:=Nθ∗ be the network with the parameters θ∗ that achieves a global optimum of Problem 2. Since the network N′ is of depth k′ and width m≤m′ and since the network N∗ is a global optimum, then we have ∥θ∗∥≤∥θ∥. Therefore,
In the following lemma, we show that since N∗ is a global optimum of Eq. (2), then its layers must be balanced:
For every 1≤i<j≤k′ we have ∥Wi∗∥F=Wj∗F.
Let 1≤i<j≤k′. For γ>0 we define a network Nγ which is obtained from N∗ as follows. The network Nγ is obtained by multiplying the weight matrix Wi∗ by γ, and the weight matrix Wj∗ by 1/γ. Note that for every input x we have Nγ(x)=N∗(x).
When γ=1 the above expression equals 2∥Wi∗∥F2−2Wj∗F2. Hence, if ∥Wi∗∥F=Wj∗F then the derivative at γ=1 is non-zero, in contradiction to the optimality of N∗. ∎
By the above lemma, there is B∗>0 such that B∗=∥Wi∗∥F for all i∈[k′]. By Eq. (D) we have
Hence, for every i∈[k′] we have
Moreover, since there is i∈[n] with ∥xi∥≤1 and yi≥1, then the network N∗ satisfies
where the last inequality follows from the AM-GM inequality. Therefore, we have
Appendix E Proof of Thm. 5
Let α=(B2)k′k′−k. Consider the following fully-connected network N′ of width m and depth k′. The weight matrices of layers i∈[k−1] in N′ are Wi′=αWi. Let u be the weight vector of the output neuron in N. The k-th layer in N′ is defined by the weight matrix Wk′=α⋅[u⊤−u⊤]. That is, the k-th layer in N′ has two neurons: the first neuron corresponds to the output neuron of N, and the second neuron to its negation. Note that since the weights in N′ are obtained from the weights of N by scaling with the parameter α, then for every input x the input to the first neuron in layer k in N′ is αk⋅N(x), and the input to the second neuron in layer k is −αk⋅N(x). The layers i∈{k+1,…,k′−1} in N′ are defined by the weight matrices Wi′=βI2, where β:=(B2)−k′k and I2 is the identity matrix of dimension 2. Finally, the k′-th layer in N′ is defined by the weight vector β⋅(1−1). Note that given an input x, the first k layers in N′ compute (σ(αk⋅N(x))σ(−αk⋅N(x))), then the next k′−k−1 layers compute (βk′−k−1σ(αk⋅N(x))βk′−k−1σ(−αk⋅N(x))), and finally the last layer returns
Thus, N′(x)=N(x).
Let θ′=[W1′,…,Wk′′] be the parameters of N′. Let N∗:=Nθ∗ be the network with the parameters θ∗ that achieves a global optimum of Problem 6. Since the network N′ is of depth k′ and width m≤m′ and since the network N∗ is a global optimum, then we have ∥θ∗∥≤∥θ∥. Therefore,
The following lemma shows that since N∗ is a global optimum of Eq. (6), then its layers must be balanced:
For every 1≤i<j≤k′ we have ∥Wi∗∥F=Wj∗F.
The proof of the lemma is similar to the proof of Lemma 14. By the lemma, there is B∗>0 such that B∗=∥Wi∗∥F for all i∈[k′]. By Eq. (E) we have
Hence, for every i∈[k′] we have
Moreover, since there is i∈[n] with ∥xi∥≤1 and ∣yi∣=1, then the network N∗ satisfies
where the last inequality follows from the AM-GM inequality. Therefore, we have