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We have developed efficient parameterized algorithms for the enumeration problems of graphs arising in chemistry. In particular, we have focused on the following problems: enumeration of Kekul\'e structures, computation of Hosoya index, computation of Merrifield-Simmons index, and computation of graph entropy based on matchings and independent sets. All these problems are known to be $\# P$-complete. We have developed FPT algorithms for bounded treewidth and bounded pathwidth for these problems with a better time complexity than the known state-of-the-art in the literature. We have also conducted experiments on the entire PubChem database of chemical compounds and tested our algorithms. We also provide a comparison with naive baseline algorithms for these problems, along with a distribution of treewidth for the chemical compounds available in the PubChem database.

Novel class discovery (NCD) aims at learning a model that transfers the common knowledge from a class-disjoint labelled dataset to another unlabelled dataset and discovers new classes (clusters) within it. Many methods, as well as elaborate training pipelines and appropriate objectives, have been proposed and considerably boosted performance on NCD tasks. Despite all this, we find that the existing methods do not sufficiently take advantage of the essence of the NCD setting. To this end, in this paper, we propose to model both inter-class and intra-class constraints in NCD based on the symmetric Kullback-Leibler divergence (sKLD). Specifically, we propose an inter-class sKLD constraint to effectively exploit the disjoint relationship between labelled and unlabelled classes, enforcing the separability for different classes in the embedding space. In addition, we present an intra-class sKLD constraint to explicitly constrain the intra-relationship between a sample and its augmentations and ensure the stability of the training process at the same time. We conduct extensive experiments on the popular CIFAR10, CIFAR100 and ImageNet benchmarks and successfully demonstrate that our method can establish a new state of the art and can achieve significant performance improvements, e.g., 3.5%/3.7% clustering accuracy improvements on CIFAR100-50 dataset split under the task-aware/-agnostic evaluation protocol, over previous state-of-the-art methods. Code is available at //github.com/FanZhichen/NCD-IIC.

Federated learning has gained popularity as a means of training models distributed across the wireless edge. The paper introduces delay-aware federated learning (DFL) to improve the efficiency of distributed machine learning (ML) model training by addressing communication delays between edge and cloud. DFL employs multiple stochastic gradient descent iterations on device datasets during each global aggregation interval and intermittently aggregates model parameters through edge servers in local subnetworks. The cloud server synchronizes the local models with the global deployed model computed via a local-global combiner at global synchronization. The convergence behavior of DFL is theoretically investigated under a generalized data heterogeneity metric. A set of conditions is obtained to achieve the sub-linear convergence rate of O(1/k). Based on these findings, an adaptive control algorithm is developed for DFL, implementing policies to mitigate energy consumption and edge-to-cloud communication latency while aiming for a sublinear convergence rate. Numerical evaluations show DFL's superior performance in terms of faster global model convergence, reduced resource consumption, and robustness against communication delays compared to existing FL algorithms. In summary, this proposed method offers improved efficiency and satisfactory results when dealing with both convex and non-convex loss functions.

The hierarchical small-world network is a real-world network. It models well the benefit transmission web of the pyramid selling in China and many other countries. In this paper, by applying the spectral graph theory, we study three important aspects of the consensus problem in the hierarchical small-world network: convergence speed, communication time-delay robustness, and network coherence. Firstly, we explicitly determine the Laplacian eigenvalues of the hierarchical small-world network by making use of its treelike structure. Secondly, we find that the consensus algorithm on the hierarchical small-world network converges faster than that on some well-studied sparse networks, but is less robust to time delay. The closed-form of the first-order and the second-order network coherence are also derived. Our result shows that the hierarchical small-world network has an optimal structure of noisy consensus dynamics. Therefore, we provide a positive answer to two open questions of Yi \emph{et al}. Finally, we argue that some network structure characteristics, such as large maximum degree, small average path length, and large vertex and edge connectivity, are responsible for the strong robustness with respect to external perturbations.

Generalized linear mixed models are powerful tools for analyzing clustered data, where the unknown parameters are classically (and most commonly) estimated by the maximum likelihood and restricted maximum likelihood procedures. However, since the likelihood based procedures are known to be highly sensitive to outliers, M-estimators have become popular as a means to obtain robust estimates under possible data contamination. In this paper, we prove that, for sufficiently smooth general loss functions defining the M-estimators in generalized linear mixed models, the tail probability of the deviation between the estimated and the true regression coefficients have an exponential bound. This implies an exponential rate of consistency of these M-estimators under appropriate assumptions, generalizing the existing exponential consistency results from univariate to multivariate responses. We have illustrated this theoretical result further for the special examples of the maximum likelihood estimator and the robust minimum density power divergence estimator, a popular example of model-based M-estimators, in the settings of linear and logistic mixed models, comparing it with the empirical rate of convergence through simulation studies.

Unsupervised domain adaptation has recently emerged as an effective paradigm for generalizing deep neural networks to new target domains. However, there is still enormous potential to be tapped to reach the fully supervised performance. In this paper, we present a novel active learning strategy to assist knowledge transfer in the target domain, dubbed active domain adaptation. We start from an observation that energy-based models exhibit free energy biases when training (source) and test (target) data come from different distributions. Inspired by this inherent mechanism, we empirically reveal that a simple yet efficient energy-based sampling strategy sheds light on selecting the most valuable target samples than existing approaches requiring particular architectures or computation of the distances. Our algorithm, Energy-based Active Domain Adaptation (EADA), queries groups of targe data that incorporate both domain characteristic and instance uncertainty into every selection round. Meanwhile, by aligning the free energy of target data compact around the source domain via a regularization term, domain gap can be implicitly diminished. Through extensive experiments, we show that EADA surpasses state-of-the-art methods on well-known challenging benchmarks with substantial improvements, making it a useful option in the open world. Code is available at //github.com/BIT-DA/EADA.

Spectral clustering (SC) is a popular clustering technique to find strongly connected communities on a graph. SC can be used in Graph Neural Networks (GNNs) to implement pooling operations that aggregate nodes belonging to the same cluster. However, the eigendecomposition of the Laplacian is expensive and, since clustering results are graph-specific, pooling methods based on SC must perform a new optimization for each new sample. In this paper, we propose a graph clustering approach that addresses these limitations of SC. We formulate a continuous relaxation of the normalized minCUT problem and train a GNN to compute cluster assignments that minimize this objective. Our GNN-based implementation is differentiable, does not require to compute the spectral decomposition, and learns a clustering function that can be quickly evaluated on out-of-sample graphs. From the proposed clustering method, we design a graph pooling operator that overcomes some important limitations of state-of-the-art graph pooling techniques and achieves the best performance in several supervised and unsupervised tasks.

Graph Neural Networks (GNNs), which generalize deep neural networks to graph-structured data, have drawn considerable attention and achieved state-of-the-art performance in numerous graph related tasks. However, existing GNN models mainly focus on designing graph convolution operations. The graph pooling (or downsampling) operations, that play an important role in learning hierarchical representations, are usually overlooked. In this paper, we propose a novel graph pooling operator, called Hierarchical Graph Pooling with Structure Learning (HGP-SL), which can be integrated into various graph neural network architectures. HGP-SL incorporates graph pooling and structure learning into a unified module to generate hierarchical representations of graphs. More specifically, the graph pooling operation adaptively selects a subset of nodes to form an induced subgraph for the subsequent layers. To preserve the integrity of graph's topological information, we further introduce a structure learning mechanism to learn a refined graph structure for the pooled graph at each layer. By combining HGP-SL operator with graph neural networks, we perform graph level representation learning with focus on graph classification task. Experimental results on six widely used benchmarks demonstrate the effectiveness of our proposed model.

Clustering is one of the most fundamental and wide-spread techniques in exploratory data analysis. Yet, the basic approach to clustering has not really changed: a practitioner hand-picks a task-specific clustering loss to optimize and fit the given data to reveal the underlying cluster structure. Some types of losses---such as k-means, or its non-linear version: kernelized k-means (centroid based), and DBSCAN (density based)---are popular choices due to their good empirical performance on a range of applications. Although every so often the clustering output using these standard losses fails to reveal the underlying structure, and the practitioner has to custom-design their own variation. In this work we take an intrinsically different approach to clustering: rather than fitting a dataset to a specific clustering loss, we train a recurrent model that learns how to cluster. The model uses as training pairs examples of datasets (as input) and its corresponding cluster identities (as output). By providing multiple types of training datasets as inputs, our model has the ability to generalize well on unseen datasets (new clustering tasks). Our experiments reveal that by training on simple synthetically generated datasets or on existing real datasets, we can achieve better clustering performance on unseen real-world datasets when compared with standard benchmark clustering techniques. Our meta clustering model works well even for small datasets where the usual deep learning models tend to perform worse.