图形神经网络（GNN）已在许多图分析任务（例如节点分类和链接预测）上实现了最新结果。然而，事实证明，图形群集等图形上的重要无监督问题对GNN的进步具有更大的抵抗力。图群集的总体目标与GNN中的节点合并相同 - 这是否意味着GNN池方法在聚类图上做得很好？令人惊讶的是，答案是没有的 - 当前的GNN合并方法通常无法恢复群集结构，而在简单的基线（例如应用于学习的表示形式上的K-均值）良好工作的情况下。我们通过仔细设计一组实验来进一步研究，以研究图形结构和属性数据中的不同信噪比情景。为了解决这些方法在聚类中的性能不佳，我们引入了深层模块化网络（DMON），这是一种受群集质量模块化量度启发的无监督池方法，并显示了它如何解决现实世界图的挑战性聚类结构的恢复。同样，在现实世界中，我们表明DMON产生的高质量簇与地面真相标签密切相关，从而实现了最先进的结果，比不同指标的其他合并方法提高了40％以上。

Practitioners use Hidden Markov Models (HMMs) in different problems for about sixty years. Besides, Conditional Random Fields (CRFs) are an alternative to HMMs and appear in the literature as different and somewhat concurrent models. We propose two contributions. First, we show that basic Linear-Chain CRFs (LC-CRFs), considered as different from the HMMs, are in fact equivalent to them in the sense that for each LC-CRF there exists a HMM - that we specify - whom posterior distribution is identical to the given LC-CRF. Second, we show that it is possible to reformulate the generative Bayesian classifiers Maximum Posterior Mode (MPM) and Maximum a Posteriori (MAP) used in HMMs, as discriminative ones. The last point is of importance in many fields, especially in Natural Language Processing (NLP), as it shows that in some situations dropping HMMs in favor of CRFs was not necessary.

Explainable AI transforms opaque decision strategies of ML models into explanations that are interpretable by the user, for example, identifying the contribution of each input feature to the prediction at hand. Such explanations, however, entangle the potentially multiple factors that enter into the overall complex decision strategy. We propose to disentangle explanations by finding relevant subspaces in activation space that can be mapped to more abstract human-understandable concepts and enable a joint attribution on concepts and input features. To automatically extract the desired representation, we propose new subspace analysis formulations that extend the principle of PCA and subspace analysis to explanations. These novel analyses, which we call principal relevant component analysis (PRCA) and disentangled relevant subspace analysis (DRSA), optimize relevance of projected activations rather than the more traditional variance or kurtosis. This enables a much stronger focus on subspaces that are truly relevant for the prediction and the explanation, in particular, ignoring activations or concepts to which the prediction model is invariant. Our approach is general enough to work alongside common attribution techniques such as Shapley Value, Integrated Gradients, or LRP. Our proposed methods show to be practically useful and compare favorably to the state of the art as demonstrated on benchmarks and three use cases.

Kernel machines have sustained continuous progress in the field of quantum chemistry. In particular, they have proven to be successful in the low-data regime of force field reconstruction. This is because many physical invariances and symmetries can be incorporated into the kernel function to compensate for much larger datasets. So far, the scalability of this approach has however been hindered by its cubical runtime in the number of training points. While it is known, that iterative Krylov subspace solvers can overcome these burdens, they crucially rely on effective preconditioners, which are elusive in practice. Practical preconditioners need to be computationally efficient and numerically robust at the same time. Here, we consider the broad class of Nystr\"om-type methods to construct preconditioners based on successively more sophisticated low-rank approximations of the original kernel matrix, each of which provides a different set of computational trade-offs. All considered methods estimate the relevant subspace spanned by the kernel matrix columns using different strategies to identify a representative set of inducing points. Our comprehensive study covers the full spectrum of approaches, starting from naive random sampling to leverage score estimates and incomplete Cholesky factorizations, up to exact SVD decompositions.

Neuromorphic systems require user-friendly software to support the design and optimization of experiments. In this work, we address this need by presenting our development of a machine learning-based modeling framework for the BrainScaleS-2 neuromorphic system. This work represents an improvement over previous efforts, which either focused on the matrix-multiplication mode of BrainScaleS-2 or lacked full automation. Our framework, called hxtorch.snn, enables the hardware-in-the-loop training of spiking neural networks within PyTorch, including support for auto differentiation in a fully-automated hardware experiment workflow. In addition, hxtorch.snn facilitates seamless transitions between emulating on hardware and simulating in software. We demonstrate the capabilities of hxtorch.snn on a classification task using the Yin-Yang dataset employing a gradient-based approach with surrogate gradients and densely sampled membrane observations from the BrainScaleS-2 hardware system.

Using a comprehensive sample of 2,585 bankruptcies from 1990 to 2019, we benchmark the performance of various machine learning models in predicting financial distress of publicly traded U.S. firms. We find that gradient boosted trees outperform other models in one-year-ahead forecasts. Variable permutation tests show that excess stock returns, idiosyncratic risk, and relative size are the more important variables for predictions. Textual features derived from corporate filings do not improve performance materially. In a credit competition model that accounts for the asymmetric cost of default misclassification, the survival random forest is able to capture large dollar profits.

This report summarizes the 3rd International Verification of Neural Networks Competition (VNN-COMP 2022), held as a part of the 5th Workshop on Formal Methods for ML-Enabled Autonomous Systems (FoMLAS), which was collocated with the 34th International Conference on Computer-Aided Verification (CAV). VNN-COMP is held annually to facilitate the fair and objective comparison of state-of-the-art neural network verification tools, encourage the standardization of tool interfaces, and bring together the neural network verification community. To this end, standardized formats for networks (ONNX) and specification (VNN-LIB) were defined, tools were evaluated on equal-cost hardware (using an automatic evaluation pipeline based on AWS instances), and tool parameters were chosen by the participants before the final test sets were made public. In the 2022 iteration, 11 teams participated on a diverse set of 12 scored benchmarks. This report summarizes the rules, benchmarks, participating tools, results, and lessons learned from this iteration of this competition.

We apply the vision transformer, a deep machine learning model build around the attention mechanism, on mel-spectrogram representations of raw audio recordings. When adding mel-based data augmentation techniques and sample-weighting, we achieve comparable performance on both (PRS and CCS challenge) tasks of ComParE21, outperforming most single model baselines. We further introduce overlapping vertical patching and evaluate the influence of parameter configurations. Index Terms: audio classification, attention, mel-spectrogram, unbalanced data-sets, computational paralinguistics

The intersection of ground reaction forces in a small, point-like area above the center of mass has been observed in computer simulation models and human walking experiments. This intersection point is often called a virtual pivot point (VPP). With the VPP observed so ubiquitously, it is commonly assumed to provide postural stability for bipedal walking. In this study, we challenge this assumption by questioning if walking without a VPP is possible. Deriving gaits with a neuromuscular reflex model through multi-stage optimization, we found stable walking patterns that show no signs of the VPP-typical intersection of ground reaction forces. We, therefore, conclude that a VPP is not necessary for upright, stable walking. The non-VPP gaits found are stable and successfully rejected step-down perturbations, which indicates that a VPP is not primarily responsible for locomotion robustness or postural stability. However, a collision-based analysis indicates that non-VPP gaits increased the potential for collisions between the vectors of the center of mass velocity and ground reaction forces during walking, suggesting an increased mechanical cost of transport. Although our computer simulation results have yet to be confirmed through experimental studies, they already strongly challenge the existing explanation of the VPP's function and provide an alternative explanation.

Common to all different kinds of recurrent neural networks (RNNs) is the intention to model relations between data points through time. When there is no immediate relationship between subsequent data points (like when the data points are generated at random, e.g.), we show that RNNs are still able to remember a few data points back into the sequence by memorizing them by heart using standard backpropagation. However, we also show that for classical RNNs, LSTM and GRU networks the distance of data points between recurrent calls that can be reproduced this way is highly limited (compared to even a loose connection between data points) and subject to various constraints imposed by the type and size of the RNN in question. This implies the existence of a hard limit (way below the information-theoretic one) for the distance between related data points within which RNNs are still able to recognize said relation.