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Seminal research in the field of graph neural networks (GNNs) has revealed a direct correspondence between the expressive capabilities of GNNs and the $k$-dimensional Weisfeiler-Leman ($k$WL) test, a widely-recognized method for verifying graph isomorphism. This connection has reignited interest in comprehending the specific graph properties effectively distinguishable by the $k$WL test. A central focus of research in this field revolves around determining the least dimensionality $k$, for which $k$WL can discern graphs with different number of occurrences of a pattern graph $P$. We refer to such a least $k$ as the WL-dimension of this pattern counting problem. This inquiry traditionally delves into two distinct counting problems related to patterns: subgraph counting and induced subgraph counting. Intriguingly, despite their initial appearance as separate challenges with seemingly divergent approaches, both of these problems are interconnected components of a more comprehensive problem: "graph motif parameters". In this paper, we provide a precise characterization of the WL-dimension of labeled graph motif parameters. As specific instances of this result, we obtain characterizations of the WL-dimension of the subgraph counting and induced subgraph counting problem for every labeled pattern $P$. We additionally demonstrate that in cases where the $k$WL test distinguishes between graphs with varying occurrences of a pattern $P$, the exact number of occurrences of $P$ can be computed uniformly using only local information of the last layer of a corresponding GNN. We finally delve into the challenge of recognizing the WL-dimension of various graph parameters. We give a polynomial time algorithm for determining the WL-dimension of the subgraph counting problem for given pattern $P$, answering an open question from previous work.

Purpose: Development of a novel interactive visualization approach for the exploration of radiotherapy treatment plans with a focus on overlap volumes with the aim of healthy tissue sparing. Methods: We propose a visualization approach to include overlap volumes in the radiotherapy treatment plan evaluation process. Quantitative properties can be interactively explored to identify critical regions and used to steer the visualization for a detailed inspection of candidates. We evaluated our approach with a user study covering the individual visualizations and their interactions regarding helpfulness, comprehensibility, intuitiveness, decision-making and speed. Results: A user study with three domain experts was conducted using our software and evaluating five data sets each representing a different type of cancer and location by performing a set of tasks and filling out a questionnaire. The results show that the visualizations and interactions help to identify and evaluate overlap volumes according to their physical and dose properties. Furthermore, the task of finding dose hot spots can also benefit from our approach. Conclusions: The results indicate the potential to enhance the current treatment plan evaluation process in terms of healthy tissue sparing.

We study universal traits which emerge both in real-world complex datasets, as well as in artificially generated ones. Our approach is to analogize data to a physical system and employ tools from statistical physics and Random Matrix Theory (RMT) to reveal their underlying structure. We focus on the feature-feature covariance matrix, analyzing both its local and global eigenvalue statistics. Our main observations are: (i) The power-law scalings that the bulk of its eigenvalues exhibit are vastly different for uncorrelated normally distributed data compared to real-world data, (ii) this scaling behavior can be completely modeled by generating gaussian data with long range correlations, (iii) both generated and real-world datasets lie in the same universality class from the RMT perspective, as chaotic rather than integrable systems, (iv) the expected RMT statistical behavior already manifests for empirical covariance matrices at dataset sizes significantly smaller than those conventionally used for real-world training, and can be related to the number of samples required to approximate the population power-law scaling behavior, (v) the Shannon entropy is correlated with local RMT structure and eigenvalues scaling, and substantially smaller in strongly correlated datasets compared to uncorrelated synthetic data, and requires fewer samples to reach the distribution entropy. These findings show that with sufficient sample size, the Gram matrix of natural image datasets can be well approximated by a Wishart random matrix with a simple covariance structure, opening the door to rigorous studies of neural network dynamics and generalization which rely on the data Gram matrix.

Despite the impressive generalization capabilities of deep neural networks, they have been repeatedly shown to be overconfident when they are wrong. Fixing this issue is known as model calibration, and has consequently received much attention in the form of modified training schemes and post-training calibration procedures such as temperature scaling. While temperature scaling is frequently used because of its simplicity, it is often outperformed by modified training schemes. In this work, we identify a specific bottleneck for the performance of temperature scaling. We show that for empirical risk minimizers for a general set of distributions in which the supports of classes have overlaps, the performance of temperature scaling degrades with the amount of overlap between classes, and asymptotically becomes no better than random when there are a large number of classes. On the other hand, we prove that optimizing a modified form of the empirical risk induced by the Mixup data augmentation technique can in fact lead to reasonably good calibration performance, showing that training-time calibration may be necessary in some situations. We also verify that our theoretical results reflect practice by showing that Mixup significantly outperforms empirical risk minimization (with respect to multiple calibration metrics) on image classification benchmarks with class overlaps introduced in the form of label noise.

The accurate representation and prediction of physical phenomena through numerical computer codes remains to be a vast and intricate interdisciplinary topic of research. Especially within the last decades, there has been a considerable push toward high performance numerical schemes to solve partial differential equations (PDEs) from the applied mathematics and numerics community. The resulting landscape of choices regarding numerical schemes for a given system of PDEs can thus easily appear daunting for an application expert that is familiar with the relevant physics, but not necessarily with the numerics. Bespoke high performance schemes in particular pose a substantial hurdle for domain scientists regarding their theory and implementation. Here, we propose a unifying scheme for grid based approximation methods to address this issue. We introduce some well defined restrictions to systematically guide an application expert through the process of classifying a given multiphysics problem, identifying suitable numerical schemes and implementing them. We introduce a fixed set of input parameters, amongst them for example the governing equations and the hardware configuration. This method not only helps to identify and assemble suitable schemes, but enables the unique combination of multiple methods on a per field basis. We exemplarily demonstrate this process and its effectiveness using different approaches and systematically show how one should exploit some given properties of a PDE problem to arrive at an efficient compound discretisation.

Current synthetic speech detection (SSD) methods perform well on certain datasets but still face issues of robustness and interpretability. A possible reason is that these methods do not analyze the deficiencies of synthetic speech. In this paper, the flaws of the speaker features inherent in the text-to-speech (TTS) process are analyzed. Differences in the temporal consistency of intra-utterance speaker features arise due to the lack of fine-grained control over speaker features in TTS. Since the speaker representations in TTS are based on speaker embeddings extracted by encoders, the distribution of inter-utterance speaker features differs between synthetic and bonafide speech. Based on these analyzes, an SSD method based on temporal consistency and distribution of speaker features is proposed. On one hand, modeling the temporal consistency of intra-utterance speaker features can aid speech anti-spoofing. On the other hand, distribution differences in inter-utterance speaker features can be utilized for SSD. The proposed method offers low computational complexity and performs well in both cross-dataset and silence trimming scenarios.

Recently, graph neural networks have been gaining a lot of attention to simulate dynamical systems due to their inductive nature leading to zero-shot generalizability. Similarly, physics-informed inductive biases in deep-learning frameworks have been shown to give superior performance in learning the dynamics of physical systems. There is a growing volume of literature that attempts to combine these two approaches. Here, we evaluate the performance of thirteen different graph neural networks, namely, Hamiltonian and Lagrangian graph neural networks, graph neural ODE, and their variants with explicit constraints and different architectures. We briefly explain the theoretical formulation highlighting the similarities and differences in the inductive biases and graph architecture of these systems. We evaluate these models on spring, pendulum, gravitational, and 3D deformable solid systems to compare the performance in terms of rollout error, conserved quantities such as energy and momentum, and generalizability to unseen system sizes. Our study demonstrates that GNNs with additional inductive biases, such as explicit constraints and decoupling of kinetic and potential energies, exhibit significantly enhanced performance. Further, all the physics-informed GNNs exhibit zero-shot generalizability to system sizes an order of magnitude larger than the training system, thus providing a promising route to simulate large-scale realistic systems.

Recent developments in image classification and natural language processing, coupled with the rapid growth in social media usage, have enabled fundamental advances in detecting breaking events around the world in real-time. Emergency response is one such area that stands to gain from these advances. By processing billions of texts and images a minute, events can be automatically detected to enable emergency response workers to better assess rapidly evolving situations and deploy resources accordingly. To date, most event detection techniques in this area have focused on image-only or text-only approaches, limiting detection performance and impacting the quality of information delivered to crisis response teams. In this paper, we present a new multimodal fusion method that leverages both images and texts as input. In particular, we introduce a cross-attention module that can filter uninformative and misleading components from weak modalities on a sample by sample basis. In addition, we employ a multimodal graph-based approach to stochastically transition between embeddings of different multimodal pairs during training to better regularize the learning process as well as dealing with limited training data by constructing new matched pairs from different samples. We show that our method outperforms the unimodal approaches and strong multimodal baselines by a large margin on three crisis-related tasks.

With the rapid increase of large-scale, real-world datasets, it becomes critical to address the problem of long-tailed data distribution (i.e., a few classes account for most of the data, while most classes are under-represented). Existing solutions typically adopt class re-balancing strategies such as re-sampling and re-weighting based on the number of observations for each class. In this work, we argue that as the number of samples increases, the additional benefit of a newly added data point will diminish. We introduce a novel theoretical framework to measure data overlap by associating with each sample a small neighboring region rather than a single point. The effective number of samples is defined as the volume of samples and can be calculated by a simple formula $(1-\beta^{n})/(1-\beta)$, where $n$ is the number of samples and $\beta \in [0,1)$ is a hyperparameter. We design a re-weighting scheme that uses the effective number of samples for each class to re-balance the loss, thereby yielding a class-balanced loss. Comprehensive experiments are conducted on artificially induced long-tailed CIFAR datasets and large-scale datasets including ImageNet and iNaturalist. Our results show that when trained with the proposed class-balanced loss, the network is able to achieve significant performance gains on long-tailed datasets.