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stat.ML updates on arXiv.org

Adaptive multi-fidelity optimization with fast learning rates Enhancing AI and Dynamical Subseasonal Forecasts with Probabilistic Bias Correction Sample Complexity Bounds for Stochastic Shortest Path with a Generative Model The Harder Path: Last Iterate Convergence for Uncoupled Learning in Zero-Sum Games with Bandit Feedback Stylistic-STORM (ST-STORM) : Perceiving the Semantic Nature of Appearance Collective Kernel EFT for Pre-activation ResNets PRIM-cipal components analysis One-Shot Generative Flows: Existence and Obstructions Structural interpretability in SVMs with truncated orthogonal polynomial kernels Amortized Optimal Transport from Sliced Potentials MinShap: A Modified Shapley Value Approach for Feature Selection Unsupervised feature selection using Bayesian Tucker decomposition Multi-User mmWave Beam and Rate Adaptation via Combinatorial Satisficing Bandits Best of both worlds: Stochastic & adversarial best-arm identification Scalable Model-Based Clustering with Sequential Monte Carlo Expert-Guided Class-Conditional Goodness-of-Fit Scores for Interpretable Classification with Informative Missingness: An Application to Seismic Monitoring Lightweight Geometric Adaptation for Training Physics-Informed Neural Networks Gating Enables Curvature: A Geometric Expressivity Gap in Attention Zeroth-Order Optimization at the Edge of Stability Differentially Private Conformal Prediction CLion: Efficient Cautious Lion Optimizer with Enhanced Generalization Generative Augmented Inference Improving Machine Learning Performance with Synthetic Augmentation PAC-MCTS: Bias-Aware Pruning for Robust LLM-Guided Search and Planning Path-Sampled Integrated Gradients Heat and Matérn Kernels on Matchings Doubly Outlier-Robust Online Infinite Hidden Markov Model Momentum Further Constrains Sharpness at the Edge of Stochastic Stability Multistage Conditional Compositional Optimization BOAT: Navigating the Sea of In Silico Predictors for Antibody Design via Multi-Objective Bayesian Optimization
Understanding convolution on graphs via energies
Francesco Di Giovanni, James Rowbottom, Benjamin P. Chamberlain, · 2022-06-22 · via stat.ML updates on arXiv.org

Graph Neural Networks (GNNs) typically operate by message-passing, where the state of a node is updated based on the information received from its neighbours. Most message-passing models act as graph convolutions, where features are mixed by a shared, linear transformation before being propagated over the edges. On node-classification tasks, graph convolutions have been shown to suffer from two limitations: poor performance on heterophilic graphs, and over-smoothing. It is common belief that both phenomena occur because such models behave as low-pass filters, meaning that the Dirichlet energy of the features decreases along the layers incurring a smoothing effect that ultimately makes features no longer distinguishable. In this work, we rigorously prove that simple graph-convolutional models can actually enhance high frequencies and even lead to an asymptotic behaviour we refer to as over-sharpening, opposite to over-smoothing. We do so by showing that linear graph convolutions with symmetric weights minimize a multi-particle energy that generalizes the Dirichlet energy; in this setting, the weight matrices induce edge-wise attraction (repulsion) through their positive (negative) eigenvalues, thereby controlling whether the features are being smoothed or sharpened. We also extend the analysis to non-linear GNNs, and demonstrate that some existing time-continuous GNNs are instead always dominated by the low frequencies. Finally, we validate our theoretical findings through ablations and real-world experiments.