Various methods have been developed to combine inference across multiple sets of results for unsupervised clustering, within the ensemble clustering literature. The approach of reporting results from one `best' model out of several candidate clustering models generally ignores the uncertainty that arises from model selection, and results in inferences that are sensitive to the particular model and parameters chosen. Bayesian model averaging (BMA) is a popular approach for combining results across multiple models that offers some attractive benefits in this setting, including probabilistic interpretation of the combined cluster structure and quantification of model-based uncertainty. In this work we introduce clusterBMA, a method that enables weighted model averaging across results from multiple unsupervised clustering algorithms. We use clustering internal validation criteria to develop an approximation of the posterior model probability, used for weighting the results from each model. From a consensus matrix representing a weighted average of the clustering solutions across models, we apply symmetric simplex matrix factorisation to calculate final probabilistic cluster allocations. In addition to outperforming other ensemble clustering methods on simulated data, clusterBMA offers unique features including probabilistic allocation to averaged clusters, combining allocation probabilities from 'hard' and 'soft' clustering algorithms, and measuring model-based uncertainty in averaged cluster allocation. This method is implemented in an accompanying R package of the same name.
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When training and evaluating machine reading comprehension models, it is very important to work with high-quality datasets that are also representative of real-world reading comprehension tasks. This requirement includes, for instance, having questions that are based on texts of different genres and require generating inferences or reflecting on the reading material. In this article we turn our attention to RACE, a dataset of English texts and corresponding multiple-choice questions (MCQs). Each MCQ consists of a question and four alternatives (of which one is the correct answer). RACE was constructed by Chinese teachers of English for human reading comprehension and is widely used as training material for machine reading comprehension models. By construction, RACE should satisfy the aforementioned quality requirements and the purpose of this article is to check whether they are indeed satisfied. We provide a detailed analysis of the test set of RACE for high-school students (1045 texts and 3498 corresponding MCQs) including (1) an evaluation of the difficulty of each MCQ and (2) annotations for the relevant pieces of the texts (called "bases") that are used to justify the plausibility of each alternative. A considerable number of MCQs appear not to fulfill basic requirements for this type of reading comprehension tasks, so we additionally identify the high-quality subset of the evaluated RACE corpus. We also demonstrate that the distribution of the positions of the bases for the alternatives is biased towards certain parts of texts, which is not necessarily desirable when evaluating MCQ answering and generation models.
This paper presents a novel approach to Multi-Agent Reinforcement Learning (MARL) that combines cooperative task decomposition with the learning of reward machines (RMs) encoding the structure of the sub-tasks. The proposed method helps deal with the non-Markovian nature of the rewards in partially observable environments and improves the interpretability of the learnt policies required to complete the cooperative task. The RMs associated with each sub-task are learnt in a decentralised manner and then used to guide the behaviour of each agent. By doing so, the complexity of a cooperative multi-agent problem is reduced, allowing for more effective learning. The results suggest that our approach is a promising direction for future research in MARL, especially in complex environments with large state spaces and multiple agents.
Inspired by certain regularization techniques for linear inverse problems, in this work we investigate the convergence properties of the Levenberg-Marquardt method using singular scaling matrices. Under a completeness condition, we show that the method is well-defined and establish its local quadratic convergence under an error bound assumption. We also prove that the search directions are gradient-related allowing us to show that limit points of the sequence generated by a line-search version of the method are stationary for the sum-of-squares function. The usefulness of the method is illustrated with some examples of parameter identification in heat conduction problems for which specific singular scaling matrices can be used to improve the quality of approximate solutions.
Deep learning models, including modern systems like large language models, are well known to offer unreliable estimates of the uncertainty of their decisions. In order to improve the quality of the confidence levels, also known as calibration, of a model, common approaches entail the addition of either data-dependent or data-independent regularization terms to the training loss. Data-dependent regularizers have been recently introduced in the context of conventional frequentist learning to penalize deviations between confidence and accuracy. In contrast, data-independent regularizers are at the core of Bayesian learning, enforcing adherence of the variational distribution in the model parameter space to a prior density. The former approach is unable to quantify epistemic uncertainty, while the latter is severely affected by model misspecification. In light of the limitations of both methods, this paper proposes an integrated framework, referred to as calibration-aware Bayesian neural networks (CA-BNNs), that applies both regularizers while optimizing over a variational distribution as in Bayesian learning. Numerical results validate the advantages of the proposed approach in terms of expected calibration error (ECE) and reliability diagrams.
In decommissioning projects of nuclear facilities, the radiological characterisation step aims to estimate the quantity and spatial distribution of different radionuclides. To carry out the estimation, measurements are performed on site to obtain preliminary information. The usual industrial practice consists in applying spatial interpolation tools (as the ordinary kriging method) on these data to predict the value of interest for the contamination (radionuclide concentration, radioactivity, etc.) at unobserved positions. This paper questions the ordinary kriging tool on the well-known problem of the overoptimistic prediction variances due to not taking into account uncertainties on the estimation of the kriging parameters (variance and range). To overcome this issue, the practical use of the Bayesian kriging method, where the model parameters are considered as random variables, is deepened. The usefulness of Bayesian kriging, whilst comparing its performance to that of ordinary kriging, is demonstrated in the small data context (which is often the case in decommissioning projects). This result is obtained via several numerical tests on different toy models, and using complementary validation criteria: the predictivity coefficient (Q${}^2$), the Predictive Variance Adequacy (PVA), the $\alpha$-Confidence Interval plot (and its associated Mean Squared Error alpha (MSEalpha)), and the Predictive Interval Adequacy (PIA). The latter is a new criterion adapted to the Bayesian kriging results. Finally, the same comparison is performed on a real dataset coming from the decommissioning project of the CEA Marcoule G3 reactor. It illustrates the practical interest of Bayesian kriging in industrial radiological characterisation.
Despite recent interest in open domain question answering (ODQA) over tables, many studies still rely on datasets that are not truly optimal for the task with respect to utilizing structural nature of table. These datasets assume answers reside as a single cell value and do not necessitate exploring over multiple cells such as aggregation, comparison, and sorting. Thus, we release Open-WikiTable, the first ODQA dataset that requires complex reasoning over tables. Open-WikiTable is built upon WikiSQL and WikiTableQuestions to be applicable in the open-domain setting. As each question is coupled with both textual answers and SQL queries, Open-WikiTable opens up a wide range of possibilities for future research, as both reader and parser methods can be applied. The dataset and code are publicly available.
The adaptive processing of structured data is a long-standing research topic in machine learning that investigates how to automatically learn a mapping from a structured input to outputs of various nature. Recently, there has been an increasing interest in the adaptive processing of graphs, which led to the development of different neural network-based methodologies. In this thesis, we take a different route and develop a Bayesian Deep Learning framework for graph learning. The dissertation begins with a review of the principles over which most of the methods in the field are built, followed by a study on graph classification reproducibility issues. We then proceed to bridge the basic ideas of deep learning for graphs with the Bayesian world, by building our deep architectures in an incremental fashion. This framework allows us to consider graphs with discrete and continuous edge features, producing unsupervised embeddings rich enough to reach the state of the art on several classification tasks. Our approach is also amenable to a Bayesian nonparametric extension that automatizes the choice of almost all model's hyper-parameters. Two real-world applications demonstrate the efficacy of deep learning for graphs. The first concerns the prediction of information-theoretic quantities for molecular simulations with supervised neural models. After that, we exploit our Bayesian models to solve a malware-classification task while being robust to intra-procedural code obfuscation techniques. We conclude the dissertation with an attempt to blend the best of the neural and Bayesian worlds together. The resulting hybrid model is able to predict multimodal distributions conditioned on input graphs, with the consequent ability to model stochasticity and uncertainty better than most works. Overall, we aim to provide a Bayesian perspective into the articulated research field of deep learning for graphs.
In this paper, we propose a one-stage online clustering method called Contrastive Clustering (CC) which explicitly performs the instance- and cluster-level contrastive learning. To be specific, for a given dataset, the positive and negative instance pairs are constructed through data augmentations and then projected into a feature space. Therein, the instance- and cluster-level contrastive learning are respectively conducted in the row and column space by maximizing the similarities of positive pairs while minimizing those of negative ones. Our key observation is that the rows of the feature matrix could be regarded as soft labels of instances, and accordingly the columns could be further regarded as cluster representations. By simultaneously optimizing the instance- and cluster-level contrastive loss, the model jointly learns representations and cluster assignments in an end-to-end manner. Extensive experimental results show that CC remarkably outperforms 17 competitive clustering methods on six challenging image benchmarks. In particular, CC achieves an NMI of 0.705 (0.431) on the CIFAR-10 (CIFAR-100) dataset, which is an up to 19\% (39\%) performance improvement compared with the best baseline.
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.
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