Generalization Bounds for Message Passing Networks on Mixture of Graphons

We study the generalization capabilities of Message Passing Neural Networks (MPNNs), a prevalent class of Graph Neural Networks (GNN). We derive generalization bounds specifically for MPNNs with normalized sum aggregation and mean aggregation. Our analysis is based on a data generation model incorporating a finite set of template graphons. Each graph within this framework is generated by sampling from one of the graphons with a certain degree of perturbation. In particular, we extend previous MPNN generalization results to a more realistic setting, which includes the following modifications: 1) we analyze simple random graphs with Bernoulli-distributed edges instead of weighted graphs; 2) we sample both graphs and graph signals from perturbed graphons instead of clean graphons; and 3) we analyze sparse graphs instead of dense graphs. In this more realistic and challenging scenario, we provide a generalization bound that decreases as the average number of nodes in the graphs increases. Our results imply that MPNNs with higher complexity than the size of the training set can still generalize effectively, as long as the graphs are sufficiently large.

Weisfeiler and Leman Go Loopy: A New Hierarchy for Graph Representational Learning

We introduce $r$-loopy Weisfeiler-Leman ($r$-$\ell{}$WL), a novel hierarchy of graph isomorphism tests and a corresponding GNN framework, $r$-$\ell{}$MPNN, that can count cycles up to length $r + 2$. Most notably, we show that $r$-$\ell{}$WL can count homomorphisms of cactus graphs. This strictly extends classical 1-WL, which can only count homomorphisms of trees and, in fact, is incomparable to $k$-WL for any fixed $k$. We empirically validate the expressive and counting power of the proposed $r$-$\ell{}$MPNN on several synthetic datasets and present state-of-the-art predictive performance on various real-world datasets. The code is available at https://github.com/RPaolino/loopy

Error Estimation for Physics-informed Neural Networks Approximating Semilinear Wave Equations

This paper provides rigorous error bounds for physics-informed neural networks approximating the semilinear wave equation. We provide bounds for the generalization and training error in terms of the width of the network's layers and the number of training points for a tanh neural network with two hidden layers. Our main result is a bound of the total error in the $H^1([0,T];L^2(\Omega))$-norm in terms of the training error and the number of training points, which can be made arbitrarily small under some assumptions. We illustrate our theoretical bounds with numerical experiments.

Mathematical Algorithm Design for Deep Learning under Societal and Judicial Constraints: The Algorithmic Transparency Requirement

Deep learning still has drawbacks in terms of trustworthiness, which describes a comprehensible, fair, safe, and reliable method. To mitigate the potential risk of AI, clear obligations associated to trustworthiness have been proposed via regulatory guidelines, e.g., in the European AI Act. Therefore, a central question is to what extent trustworthy deep learning can be realized. Establishing the described properties constituting trustworthiness requires that the factors influencing an algorithmic computation can be retraced, i.e., the algorithmic implementation is transparent. Motivated by the observation that the current evolution of deep learning models necessitates a change in computing technology, we derive a mathematical framework which enables us to analyze whether a transparent implementation in a computing model is feasible. We exemplarily apply our trustworthiness framework to analyze deep learning approaches for inverse problems in digital and analog computing models represented by Turing and Blum-Shub-Smale Machines, respectively. Based on previous results, we find that Blum-Shub-Smale Machines have the potential to establish trustworthy solvers for inverse problems under fairly general conditions, whereas Turing machines cannot guarantee trustworthiness to the same degree.

Learning Interpretable Queries for Explainable Image Classification with Information Pursuit

Information Pursuit (IP) is an explainable prediction algorithm that greedily selects a sequence of interpretable queries about the data in order of information gain, updating its posterior at each step based on observed query-answer pairs. The standard paradigm uses hand-crafted dictionaries of potential data queries curated by a domain expert or a large language model after a human prompt. However, in practice, hand-crafted dictionaries are limited by the expertise of the curator and the heuristics of prompt engineering. This paper introduces a novel approach: learning a dictionary of interpretable queries directly from the dataset. Our query dictionary learning problem is formulated as an optimization problem by augmenting IP's variational formulation with learnable dictionary parameters. To formulate learnable and interpretable queries, we leverage the latent space of large vision and language models like CLIP. To solve the optimization problem, we propose a new query dictionary learning algorithm inspired by classical sparse dictionary learning. Our experiments demonstrate that learned dictionaries significantly outperform hand-crafted dictionaries generated with large language models.

SuperHF: Supervised Iterative Learning from Human Feedback

While large language models demonstrate remarkable capabilities, they often present challenges in terms of safety, alignment with human values, and stability during training. Here, we focus on two prevalent methods used to align these models, Supervised Fine-Tuning (SFT) and Reinforcement Learning from Human Feedback (RLHF). SFT is simple and robust, powering a host of open-source models, while RLHF is a more sophisticated method used in top-tier models like ChatGPT but also suffers from instability and susceptibility to reward hacking. We propose a novel approach, Supervised Iterative Learning from Human Feedback (SuperHF), which seeks to leverage the strengths of both methods. Our hypothesis is two-fold: that the reward model used in RLHF is critical for efficient data use and model generalization and that the use of Proximal Policy Optimization (PPO) in RLHF may not be necessary and could contribute to instability issues. SuperHF replaces PPO with a simple supervised loss and a Kullback-Leibler (KL) divergence prior. It creates its own training data by repeatedly sampling a batch of model outputs and filtering them through the reward model in an online learning regime. We then break down the reward optimization problem into three components: robustly optimizing the training rewards themselves, preventing reward hacking-exploitation of the reward model that degrades model performance-as measured by a novel METEOR similarity metric, and maintaining good performance on downstream evaluations. Our experimental results show SuperHF exceeds PPO-based RLHF on the training objective, easily and favorably trades off high reward with low reward hacking, improves downstream calibration, and performs the same on our GPT-4 based qualitative evaluation scheme all the while being significantly simpler to implement, highlighting SuperHF's potential as a competitive language model alignment technique.

Learning-based adaption of robotic friction models

In the Fourth Industrial Revolution, wherein artificial intelligence and the automation of machines occupy a central role, the deployment of robots is indispensable. However, the manufacturing process using robots, especially in collaboration with humans, is highly intricate. In particular, modeling the friction torque in robotic joints is a longstanding problem due to the lack of a good mathematical description. This motivates the usage of data-driven methods in recent works. However, model-based and data-driven models often exhibit limitations in their ability to generalize beyond the specific dynamics they were trained on, as we demonstrate in this paper. To address this challenge, we introduce a novel approach based on residual learning, which aims to adapt an existing friction model to new dynamics using as little data as possible. We validate our approach by training a base neural network on a symmetric friction data set to learn an accurate relation between the velocity and the friction torque. Subsequently, to adapt to more complex asymmetric settings, we train a second network on a small dataset, focusing on predicting the residual of the initial network's output. By combining the output of both networks in a suitable manner, our proposed estimator outperforms the conventional model-based approach and the base neural network significantly. Furthermore, we evaluate our method on trajectories involving external loads and still observe a substantial improvement, approximately 60-70\%, over the conventional approach. Our method does not rely on data with external load during training, eliminating the need for external torque sensors. This demonstrates the generalization capability of our approach, even with a small amount of data-only 43 seconds of a robot movement-enabling adaptation to diverse scenarios based on prior knowledge about friction in different settings.

The First Pathloss Radio Map Prediction Challenge

To foster research and facilitate fair comparisons among recently proposed pathloss radio map prediction methods, we have launched the ICASSP 2023 First Pathloss Radio Map Prediction Challenge. In this short overview paper, we briefly describe the pathloss prediction problem, the provided datasets, the challenge task and the challenge evaluation methodology. Finally, we present the results of the challenge.

ParFam -- Symbolic Regression Based on Continuous Global Optimization

The problem of symbolic regression (SR) arises in many different applications, such as identifying physical laws or deriving mathematical equations describing the behavior of financial markets from given data. Various methods exist to address the problem of SR, often based on genetic programming. However, these methods are usually quite complicated and require a lot of hyperparameter tuning and computational resources. In this paper, we present our new method ParFam that utilizes parametric families of suitable symbolic functions to translate the discrete symbolic regression problem into a continuous one, resulting in a more straightforward setup compared to current state-of-the-art methods. In combination with a powerful global optimizer, this approach results in an effective method to tackle the problem of SR. Furthermore, it can be easily extended to more advanced algorithms, e.g., by adding a deep neural network to find good-fitting parametric families. We prove the performance of ParFam with extensive numerical experiments based on the common SR benchmark suit SRBench, showing that we achieve state-of-the-art results. Our code and results can be found at https://github.com/Philipp238/parfam .

Expressivity of Spiking Neural Networks

This article studies the expressive power of spiking neural networks where information is encoded in the firing time of neurons. The implementation of spiking neural networks on neuromorphic hardware presents a promising choice for future energy-efficient AI applications. However, there exist very few results that compare the computational power of spiking neurons to arbitrary threshold circuits and sigmoidal neurons. Additionally, it has also been shown that a network of spiking neurons is capable of approximating any continuous function. By using the Spike Response Model as a mathematical model of a spiking neuron and assuming a linear response function, we prove that the mapping generated by a network of spiking neurons is continuous piecewise linear. We also show that a spiking neural network can emulate the output of any multi-layer (ReLU) neural network. Furthermore, we show that the maximum number of linear regions generated by a spiking neuron scales exponentially with respect to the input dimension, a characteristic that distinguishes it significantly from an artificial (ReLU) neuron. Our results further extend the understanding of the approximation properties of spiking neural networks and open up new avenues where spiking neural networks can be deployed instead of artificial neural networks without any performance loss.