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1. How Neural Networks Extrapolate: From Feedforward to Graph Neural Networks

   Xu, K.; Zhang, M; Li, J; Du, S.; Kawarabayashi, K; Jegelka, S. (January 2021, International Conference on Learning Representations (ICLR))

   We study how neural networks trained by gradient descent extrapolate, i.e., what they learn outside the support of the training distribution. Previous works report mixed empirical results when extrapolating with neural networks: while feedforward neural networks, a.k.a. multilayer perceptrons (MLPs), do not extrapolate well in certain simple tasks, Graph Neural Networks (GNNs) – structured networks with MLP modules – have shown some success in more complex tasks. Working towards a theoretical explanation, we identify conditions under which MLPs and GNNs extrapolate well. First, we quantify the observation that ReLU MLPs quickly converge to linear functions along any direction from the origin, which implies that ReLU MLPs do not extrapolate most nonlinear functions. But, they can provably learn a linear target function when the training distribution is sufficiently “diverse”. Second, in connection to analyzing the successes and limitations of GNNs, these results suggest a hypothesis for which we provide theoretical and empirical evidence: the success of GNNs in extrapolating algorithmic tasks to new data (e.g., larger graphs or edge weights) relies on encoding task-specific non-linearities in the architecture or features. Our theoretical analysis builds on a connection of over-parameterized networks to the neural tangent kernel. Empirically, our theory holds across different training settings. 

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2. Optimization of Graph Neural Networks: Implicit Acceleration by Skip Connections and More Depth

   Xu, Keyulu; Zhang, Mozhi; Jegelka, Stefanie; Kawaguchi, Kenji (January 2021, Proceedings of the 38th International Conference on Machine Learning, PMLR)

   null (Ed.)

   Graph Neural Networks (GNNs) have been studied through the lens of expressive power and generalization. However, their optimization properties are less well understood. We take the first step towards analyzing GNN training by studying the gradient dynamics of GNNs. First, we analyze linearized GNNs and prove that despite the non-convexity of training, convergence to a global minimum at a linear rate is guaranteed under mild assumptions that we validate on real-world graphs. Second, we study what may affect the GNNs’ training speed. Our results show that the training of GNNs is implicitly accelerated by skip connections, more depth, and/or a good label distribution. Empirical results confirm that our theoretical results for linearized GNNs align with the training behavior of nonlinear GNNs. Our results provide the first theoretical support for the success of GNNs with skip connections in terms of optimization, and suggest that deep GNNs with skip connections would be promising in practice. 

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3. Optimization of Graph Neural Networks: Implicit Acceleration by Skip Connections and More Depth

   Xu, K.; Zhang, M.; Jegelka, S.; Kawaguchi, K. (January 2021, International Conference on Machine Learning (ICML))

   Graph Neural Networks (GNNs) have been studied through the lens of expressive power and generalization. However, their optimization proper- ties are less well understood. We take the first step towards analyzing GNN training by studying the gradient dynamics of GNNs. First, we analyze linearized GNNs and prove that despite the non-convexity of training, convergence to a global minimum at a linear rate is guaranteed under mild assumptions that we validate on real- world graphs. Second, we study what may affect the GNNs’ training speed. Our results show that the training of GNNs is implicitly accelerated by skip connections, more depth, and/or a good label distribution. Empirical results confirm that our theoretical results for linearized GNNs align with the training behavior of nonlinear GNNs. Our results provide the first theoretical support for the success of GNNs with skip connections in terms of optimization, and suggest that deep GNNs with skip connections would be promising in practice. 

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4. ReLUs Are Sufficient for Learning Implicit Neural Representations

   Shenouda, Joseph; Zhou, Yamin; Nowak, Robert D (May 2024, International Conference on Machine Learning)

   Motivated by the growing theoretical understanding of neural networks that employ the Rectified Linear Unit (ReLU) as their activation function, we revisit the use of ReLU activation functions for learning implicit neural representations (INRs). Inspired by second order B-spline wavelets, we incorporate a set of simple constraints to the ReLU neurons in each layer of a deep neural network (DNN) to remedy the spectral bias. This in turn enables its use for various INR tasks. Empirically, we demonstrate that, contrary to popular belief, one can learn state-of-the-art INRs based on a DNN composed of only ReLU neurons. Next, by leveraging recent theoretical works which characterize the kinds of functions ReLU neural networks learn, we provide a way to quantify the regularity of the learned function. This offers a principled approach to selecting the hyperparameters in INR architectures. We substantiate our claims through experiments in signal representation, super resolution, and computed tomography, demonstrating the versatility and effectiveness of our method. The code for all experiments can be found at https://github.com/joeshenouda/relu-inrs. 

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5. Static Analysis of ReLU Neural Networks with Tropical Polyhedra

   https://doi.org/10.1007/978-3-030-88806-0_8  

   Goubault, Eric; Palumby, Sebastien; Putot, Syllvie; Rustenholz, Louis; Sankaranarayanan, Sriram (October 2021, Static Analysis Symposium)

   Drăgoi, C.; Mukherjee, S.; Namjoshi, K. (Ed.)

   This paper studies the problem of range analysis for feedforward neural networks, which is a basic primitive for applications such as robustness of neural networks, compliance to specifications and reachability analysis of neural-network feedback systems. Our approach focuses on ReLU (rectified linear unit) feedforward neural nets that present specific difficulties: approaches that exploit derivatives do not apply in general, the number of patterns of neuron activations can be quite large even for small networks, and convex approximations are generally too coarse. In this paper, we employ set-based methods and abstract interpretation that have been very successful in coping with similar difficulties in classical program verification. We present an approach that abstracts ReLU feedforward neural networks using tropical polyhedra. We show that tropical polyhedra can efficiently abstract ReLU activation function, while being able to control the loss of precision due to linear computations. We show how the connection between ReLU networks and tropical rational functions can provide approaches for range analysis of ReLU neural networks. We report on a preliminary evaluation of our approach using a prototype implementation. 

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