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Modelling functions of sets, or equivalently, permutation-invariant functions, is a long-standing challenge in machine learning. Deep Sets is a popular method which is known to be a universal approximator for continuous set functions. We provide a theoretical analysis of Deep Sets which shows that this universal approximation property is only guaranteed if the models latent space is sufficiently high-dimensional. If the latent space is even one dimension lower than necessary, there exist piecewise-affine functions for which Deep Sets performs no better than a naive constant baseline, as judged by worst-case error. Deep Sets may be viewed as the most efficient incarnation of the Janossy pooling paradigm. We identify this paradigm as encompassing most currently popular set-learning methods. Based on this connection, we discuss the implications of our results for set learning more broadly, and identify some open questions on the universality of Janossy pooling in general.
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While it is widely known that neural networks are universal approximators of continuous functions, a less known and perhaps more powerful result is that a neural network with a single hidden layer can approximate accurately any nonlinear continuous operator. This universal approximation theorem is suggestive of the potential application of neural networks in learning nonlinear operators from data. However, the theorem guarantees only a small approximation error for a sufficient large network, and does not consider the important optimization and generalization errors. To realize this theorem in practice, we propose deep operator networks (DeepONets) to learn operators accurately and efficiently from a relatively small dataset. A DeepONet consists of two sub-networks, one for encoding the input function at a fixed number of sensors $x_i, i=1,dots,m$ (branch net), and another for encoding the locations for the output functions (trunk net). We perform systematic simulations for identifying two types of operators, i.e., dynamic systems and partial differential equations, and demonstrate that DeepONet significantly reduces the generalization error compared to the fully-connected networks. We also derive theoretically the dependence of the approximation error in terms of the number of sensors (where the input function is defined) as well as the input function type, and we verify the theorem with computational results. More importantly, we observe high-order error convergence in our computational tests, namely polynomial rates (from half order to fourth order) and even exponential convergence with respect to the training dataset size.
Recent work on the representation of functions on sets has considered the use of summation in a latent space to enforce permutation invariance. In particular, it has been conjectured that the dimension of this latent space may remain fixed as the cardinality of the sets under consideration increases. However, we demonstrate that the analysis leading to this conjecture requires mappings which are highly discontinuous and argue that this is only of limited practical use. Motivated by this observation, we prove that an implementation of this model via continuous mappings (as provided by e.g. neural networks or Gaussian processes) actually imposes a constraint on the dimensionality of the latent space. Practical universal function representation for set inputs can only be achieved with a latent dimension at least the size of the maximum number of input elements.
The study of universal approximation of arbitrary functions $f: mathcal{X} to mathcal{Y}$ by neural networks has a rich and thorough history dating back to Kolmogorov (1957). In the case of learning finite dimensional maps, many authors have shown various forms of the universality of both fixed depth and fixed width neural networks. However, in many cases, these classical results fail to extend to the recent use of approximations of neural networks with infinitely many units for functional data analysis, dynamical systems identification, and other applications where either $mathcal{X}$ or $mathcal{Y}$ become infinite dimensional. Two questions naturally arise: which infinite dimensional analogues of neural networks are sufficient to approximate any map $f: mathcal{X} to mathcal{Y}$, and when do the finite approximations to these analogues used in practice approximate $f$ uniformly over its infinite dimensional domain $mathcal{X}$? In this paper, we answer the open question of universal approximation of nonlinear operators when $mathcal{X}$ and $mathcal{Y}$ are both infinite dimensional. We show that for a large class of different infinite analogues of neural networks, any continuous map can be approximated arbitrarily closely with some mild topological conditions on $mathcal{X}$. Additionally, we provide the first lower-bound on the minimal number of input and output units required by a finite approximation to an infinite neural network to guarantee that it can uniformly approximate any nonlinear operator using samples from its inputs and outputs.
Modifications to a neural networks input and output layers are often required to accommodate the specificities of most practical learning tasks. However, the impact of such changes on architectures approximation capabilities is largely not understood. We present general conditions describing feature and readout maps that preserve an architectures ability to approximate any continuous functions uniformly on compacts. As an application, we show that if an architecture is capable of universal approximation, then modifying its final layer to produce binary values creates a new architecture capable of deterministically approximating any classifier. In particular, we obtain guarantees for deep CNNs and deep feed-forward networks. Our results also have consequences within the scope of geometric deep learning. Specifically, when the input and output spaces are Cartan-Hadamard manifolds, we obtain geometrically meaningful feature and readout maps satisfying our criteria. Consequently, commonly used non-Euclidean regression models between spaces of symmetric positive definite matrices are extended to universal DNNs. The same result allows us to show that the hyperbolic feed-forward networks, used for hierarchical learning, are universal. Our result is also used to show that the common practice of randomizing all but the last two layers of a DNN produces a universal family of functions with probability one. We also provide conditions on a DNNs first (resp. last) few layers connections and activation function which guarantee that these layers can have a width equal to the input (resp. output) spaces dimension while not negatively affecting the architectures approximation capabilities.
Graph node embedding aims at learning a vector representation for all nodes given a graph. It is a central problem in many machine learning tasks (e.g., node classification, recommendation, community detection). The key problem in graph node embedding lies in how to define the dependence to neighbors. Existing approaches specify (either explicitly or implicitly) certain dependencies on neighbors, which may lead to loss of subtle but important structural information within the graph and other dependencies among neighbors. This intrigues us to ask the question: can we design a model to give the maximal flexibility of dependencies to each nodes neighborhood. In this paper, we propose a novel graph node embedding (named PINE) via a novel notion of partial permutation invariant set function, to capture any possible dependence. Our method 1) can learn an arbitrary form of the representation function from the neighborhood, withour losing any potential dependence structures, and 2) is applicable to both homogeneous and heterogeneous graph embedding, the latter of which is challenged by the diversity of node types. Furthermore, we provide theoretical guarantee for the representation capability of our method for general homogeneous and heterogeneous graphs. Empirical evaluation results on benchmark data sets show that our proposed PINE method outperforms the state-of-the-art approaches on producing node vectors for various learning tasks of both homogeneous and heterogeneous graphs.
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