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To understand the structure of a network, it can be useful to break it down into its constituent pieces. This is the approach taken in a multitude of successful network analysis methods, such as motif analysis. These methods require one to enumerate or sample small connected subgraphs of a network, which can be computationally intractable if naive methods are used. Efficient algorithms exists for both enumeration and uniform sampling of subgraphs, and here we generalize the ESU algorithm for a very general notion of multilayer networks. We show that multilayer network subnetwork enumeration introduces nontrivial complications to the existing algorithm, and present two different generalized algorithms that preserve the desired features of unbiased sampling and trivial parallelization. We evaluate these algorithms in synthetic networks and with real-world data, and show that neither of the algorithms is strictly more efficient but rather the choice depends on the features of the data. Having a general algorithm for finding subnetworks makes advanced multilayer network analysis possible, and enables researchers to apply a variety of methods to previously difficult-to-handle multilayer networks in a variety of domains and across many different types of multilayer networks.

In recent years, there has been a growing interest in understanding complex microstructures and their effect on macroscopic properties. In general, it is difficult to derive an effective constitutive law for such microstructures with reasonable accuracy and meaningful parameters. One numerical approach to bridge the scales is computational homogenization, in which a microscopic problem is solved at every macroscopic point, essentially replacing the effective constitutive model. Such approaches are, however, computationally expensive and typically infeasible in multi-query contexts such as optimization and material design. To render these analyses tractable, surrogate models that can accurately approximate and accelerate the microscopic problem over a large design space of shapes, material and loading parameters are required. In previous works, such models were constructed in a data-driven manner using methods such as Neural Networks (NN) or Gaussian Process Regression (GPR). However, these approaches currently suffer from issues, such as need for large amounts of training data, lack of physics, and considerable extrapolation errors. In this work, we develop a reduced order model based on Proper Orthogonal Decomposition (POD), Empirical Cubature Method (ECM) and a geometrical transformation method with the following key features: (i) large shape variations of the microstructure are captured, (ii) only relatively small amounts of training data are necessary, and (iii) highly non-linear history-dependent behaviors are treated. The proposed framework is tested and examined in two numerical examples, involving two scales and large geometrical variations. In both cases, high speed-ups and accuracies are achieved while observing good extrapolation behavior.

The continuous thriving of the Blockchain society motivates research in novel designs of schemes supporting cryptocurrencies. Previously multiple Proof-of-Deep-Learning(PoDL) consensuses have been proposed to replace hashing with useful work such as deep learning model training tasks. The energy will be more efficiently used while maintaining the ledger. However deep learning models are problem-specific and can be extremely complex. Current PoDL consensuses still require much work to realize in the real world. In this paper, we proposed a novel consensus named Proof-of-Federated-Learning-Subchain(PoFLSC) to fill the gap. We applied a subchain to record the training, challenging, and auditing activities and emphasized the importance of valuable datasets in partner selection. We simulated 20 miners in the subchain to demonstrate the effectiveness of PoFLSC. When we reduce the pool size concerning the reservation priority order, the drop rate difference in the performance in different scenarios further exhibits that the miner with a higher Shapley Value (SV) will gain a better opportunity to be selected when the size of the subchain pool is limited. In the conducted experiments, the PoFLSC consensus supported the subchain manager to be aware of reservation priority and the core partition of contributors to establish and maintain a competitive subchain.

This article introduces HODLR3D, a class of hierarchical matrices arising out of $N$-body problems in three dimensions. HODLR3D relies on the fact that certain off-diagonal matrix sub-blocks arising out of the $N$-body problems in three dimensions are numerically low-rank. For the Laplace kernel in $3$D, which is widely encountered, we prove that all the off-diagonal matrix sub-blocks are rank deficient in finite precision. We also obtain the growth of the rank as a function of the size of these matrix sub-blocks. For other kernels in three dimensions, we numerically illustrate a similar scaling in rank for the different off-diagonal sub-blocks. We leverage this hierarchical low-rank structure to construct HODLR3D representation, with which we accelerate matrix-vector products. The storage and computational complexity of the HODLR3D matrix-vector product scales almost linearly with system size. We demonstrate the computational performance of HODLR3D representation through various numerical experiments. Further, we explore the performance of the HODLR3D representation on distributed memory systems. HODLR3D, described in this article, is based on a weak admissibility condition. Among the hierarchical matrices with different weak admissibility conditions in $3$D, only in HODLR3D did the rank of the admissible off-diagonal blocks not scale with any power of the system size. Thus, the storage and the computational complexity of the HODLR3D matrix-vector product remain tractable for $N$-body problems with large system sizes.

The theory of Koopman operators allows to deploy non-parametric machine learning algorithms to predict and analyze complex dynamical systems. Estimators such as principal component regression (PCR) or reduced rank regression (RRR) in kernel spaces can be shown to provably learn Koopman operators from finite empirical observations of the system's time evolution. Scaling these approaches to very long trajectories is a challenge and requires introducing suitable approximations to make computations feasible. In this paper, we boost the efficiency of different kernel-based Koopman operator estimators using random projections (sketching). We derive, implement and test the new "sketched" estimators with extensive experiments on synthetic and large-scale molecular dynamics datasets. Further, we establish non asymptotic error bounds giving a sharp characterization of the trade-offs between statistical learning rates and computational efficiency. Our empirical and theoretical analysis shows that the proposed estimators provide a sound and efficient way to learn large scale dynamical systems. In particular our experiments indicate that the proposed estimators retain the same accuracy of PCR or RRR, while being much faster.

Defining test oracles is crucial and central to test development, but manual construction of oracles is expensive. While recent neural-based automated test oracle generation techniques have shown promise, their real-world effectiveness remains a compelling question requiring further exploration and understanding. This paper investigates the effectiveness of TOGA, a recently developed neural-based method for automatic test oracle generation by Dinella et al. TOGA utilizes EvoSuite-generated test inputs and generates both exception and assertion oracles. In a Defects4j study, TOGA outperformed specification, search, and neural-based techniques, detecting 57 bugs, including 30 unique bugs not detected by other methods. To gain a deeper understanding of its applicability in real-world settings, we conducted a series of external, extended, and conceptual replication studies of TOGA. In a large-scale study involving 25 real-world Java systems, 223.5K test cases, and 51K injected faults, we evaluate TOGA's ability to improve fault-detection effectiveness relative to the state-of-the-practice and the state-of-the-art. We find that TOGA misclassifies the type of oracle needed 24% of the time and that when it classifies correctly around 62% of the time it is not confident enough to generate any assertion oracle. When it does generate an assertion oracle, more than 47% of them are false positives, and the true positive assertions only increase fault detection by 0.3% relative to prior work. These findings expose limitations of the state-of-the-art neural-based oracle generation technique, provide valuable insights for improvement, and offer lessons for evaluating future automated oracle generation methods.

The exponential-family random graph models (ERGMs) have emerged as an important framework for modeling social networks for a wide variety of relational types. ERGMs for valued networks are less well-developed than their unvalued counterparts, and pose particular computational challenges. Network data with edge values on the non-negative integers (count-valued networks) is an important such case, with examples ranging from the magnitude of migration and trade flows between places to the frequency of interactions and encounters between individuals. Here, we propose an efficient parallelable subsampled maximum pseudo-likelihood estimation (MPLE) scheme for count-valued ERGMs, and compare its performance with existing Contrastive Divergence (CD) and Monte Carlo Maximum Likelihood Estimation (MCMLE) approaches via a simulation study based on migration flow networks in two U.S. states. Our results suggest that edge value variance is a key factor in method performance, while network size mainly influences their relative merits in computational time. For small-variance networks, all methods perform well in point estimations while CD greatly overestimates uncertainties, and MPLE underestimates them for dependence terms; all methods have fast estimation for small networks, but CD and subsampled multi-core MPLE provides speed advantages as network size increases. For large-variance networks, both MPLE and MCMLE offer high-quality estimates of coefficients and their uncertainty, but MPLE is significantly faster than MCMLE; MPLE is also a better seeding method for MCMLE than CD, as the latter makes MCMLE more prone to convergence failure.

Deep Learning models are easily disturbed by variations in the input images that were not observed during the training stage, resulting in unpredictable predictions. Detecting such Out-of-Distribution (OOD) images is particularly crucial in the context of medical image analysis, where the range of possible abnormalities is extremely wide. Recently, a new category of methods has emerged, based on the analysis of the intermediate features of a trained model. These methods can be divided into 2 groups: single-layer methods that consider the feature map obtained at a fixed, carefully chosen layer, and multi-layer methods that consider the ensemble of the feature maps generated by the model. While promising, a proper comparison of these algorithms is still lacking. In this work, we compared various feature-based OOD detection methods on a large spectra of OOD (20 types), representing approximately 7800 3D MRIs. Our experiments shed the light on two phenomenons. First, multi-layer methods consistently outperform single-layer approaches, which tend to have inconsistent behaviour depending on the type of anomaly. Second, the OOD detection performance highly depends on the architecture of the underlying neural network.

The Bayesian paradigm has the potential to solve core issues of deep neural networks such as poor calibration and data inefficiency. Alas, scaling Bayesian inference to large weight spaces often requires restrictive approximations. In this work, we show that it suffices to perform inference over a small subset of model weights in order to obtain accurate predictive posteriors. The other weights are kept as point estimates. This subnetwork inference framework enables us to use expressive, otherwise intractable, posterior approximations over such subsets. In particular, we implement subnetwork linearized Laplace: We first obtain a MAP estimate of all weights and then infer a full-covariance Gaussian posterior over a subnetwork. We propose a subnetwork selection strategy that aims to maximally preserve the model's predictive uncertainty. Empirically, our approach is effective compared to ensembles and less expressive posterior approximations over full networks.

Deep learning methods for graphs achieve remarkable performance on many node-level and graph-level prediction tasks. However, despite the proliferation of the methods and their success, prevailing Graph Neural Networks (GNNs) neglect subgraphs, rendering subgraph prediction tasks challenging to tackle in many impactful applications. Further, subgraph prediction tasks present several unique challenges, because subgraphs can have non-trivial internal topology, but also carry a notion of position and external connectivity information relative to the underlying graph in which they exist. Here, we introduce SUB-GNN, a subgraph neural network to learn disentangled subgraph representations. In particular, we propose a novel subgraph routing mechanism that propagates neural messages between the subgraph's components and randomly sampled anchor patches from the underlying graph, yielding highly accurate subgraph representations. SUB-GNN specifies three channels, each designed to capture a distinct aspect of subgraph structure, and we provide empirical evidence that the channels encode their intended properties. We design a series of new synthetic and real-world subgraph datasets. Empirical results for subgraph classification on eight datasets show that SUB-GNN achieves considerable performance gains, outperforming strong baseline methods, including node-level and graph-level GNNs, by 12.4% over the strongest baseline. SUB-GNN performs exceptionally well on challenging biomedical datasets when subgraphs have complex topology and even comprise multiple disconnected components.