Diffusion models have become a new SOTA generative modeling method in various fields, for which there are multiple survey works that provide an overall survey. With the number of articles on diffusion models increasing exponentially in the past few years, there is an increasing need for surveys of diffusion models on specific fields. In this work, we are committed to conducting a survey on the graph diffusion models. Even though our focus is to cover the progress of diffusion models in graphs, we first briefly summarize how other generative modeling methods are used for graphs. After that, we introduce the mechanism of diffusion models in various forms, which facilitates the discussion on the graph diffusion models. The applications of graph diffusion models mainly fall into the category of AI-generated content (AIGC) in science, for which we mainly focus on how graph diffusion models are utilized for generating molecules and proteins but also cover other cases, including materials design. Moreover, we discuss the issue of evaluating diffusion models in the graph domain and the existing challenges.

The dynamics of systems of many degrees of freedom evolving on multiple scales are often modeled in terms of stochastic differential equations. Usually the structural form of these equations is unknown and the only manifestation of the system's dynamics are observations at discrete points in time. Despite their widespread use, accurately inferring these systems from sparse-in-time observations remains challenging. Conventional inference methods either focus on the temporal structure of observations, neglecting the geometry of the system's invariant density, or use geometric approximations of the invariant density, which are limited to conservative driving forces. To address these limitations, here, we introduce a novel approach that reconciles these two perspectives. We propose a path augmentation scheme that employs data-driven control to account for the geometry of the invariant system's density. Non-parametric inference on the augmented paths, enables efficient identification of the underlying deterministic forces of systems observed at low sampling rates.

In many classification models, data is discretized to better estimate its distribution. Existing discretization methods often target at maximizing the discriminant power of discretized data, while overlooking the fact that the primary target of data discretization in classification is to improve the generalization performance. As a result, the data tend to be over-split into many small bins since the data without discretization retain the maximal discriminant information. Thus, we propose a Max-Dependency-Min-Divergence (MDmD) criterion that maximizes both the discriminant information and generalization ability of the discretized data. More specifically, the Max-Dependency criterion maximizes the statistical dependency between the discretized data and the classification variable while the Min-Divergence criterion explicitly minimizes the JS-divergence between the training data and the validation data for a given discretization scheme. The proposed MDmD criterion is technically appealing, but it is difficult to reliably estimate the high-order joint distributions of attributes and the classification variable. We hence further propose a more practical solution, Max-Relevance-Min-Divergence (MRmD) discretization scheme, where each attribute is discretized separately, by simultaneously maximizing the discriminant information and the generalization ability of the discretized data. The proposed MRmD is compared with the state-of-the-art discretization algorithms under the naive Bayes classification framework on 45 machine-learning benchmark datasets. It significantly outperforms all the compared methods on most of the datasets.

Bayesian networks are a class of probabilistic graphical models that encode probabilistic distributions in a compact way (Pearl, 1988; Koller and Friedman, 2009). Recovery of their graphical structures from data, represented by directed acyclic graphs (DAGs), has found applications in several fields such as genetics (Peters et al., 2017) and education (Gong et al., 2022). This problem is NP-hard in general (Chickering, 1996; Chickering et al., 2004) owing to the combinatorial space of DAGs. Classical structure learning approaches fall into two broad categories, i.e., constraint-based methods and score-based methods. Constraint-based methods, such as PC (Spirtes and Glymour, 1991), employ conditional independence tests to estimate the skeleton and further perform edge orientation up to the Markov equivalence class (MEC) (Spirtes et al., 2001). Score-based methods typically assign a score to each structure and search for a high-scoring structure in the space of DAGs or equivalence classes (Koivisto and Sood, 2004; Singh and Moore, 2005; Cussens, 2011; Yuan and Malone, 2013). These methods often adopt greedy search because of the large space of possible structures (Chickering, 1996), such as GES (Chickering, 2002) and GDS (Peters and Bühlmann, 2013). Recently, Zheng et al. (2018) proposed a smooth characterization of acyclicity and transformed the structure learning problem of discrete nature into a continuous, nonconvex optimization problem, thus enabling the application of gradient-based methods.

We establish disintegrated PAC-Bayesian generalisation bounds for models trained with gradient descent methods or continuous gradient flows. Contrary to standard practice in the PAC-Bayesian setting, our result applies to optimisation algorithms that are deterministic, without requiring any de-randomisation step. Our bounds are fully computable, depending on the density of the initial distribution and the Hessian of the training objective over the trajectory. We show that our framework can be applied to a variety of iterative optimisation algorithms, including stochastic gradient descent (SGD), momentum-based schemes, and damped Hamiltonian dynamics.

Most deep learning models for computational imaging regress a single reconstructed image. In practice, however, ill-posedness, nonlinearity, model mismatch, and noise often conspire to make such point estimates misleading or insufficient. The Bayesian approach models images and (noisy) measurements as jointly distributed random vectors and aims to approximate the posterior distribution of unknowns. Recent variational inference methods based on conditional normalizing flows are a promising alternative to traditional MCMC methods, but they come with drawbacks: excessive memory and compute demands for moderate to high resolution images and underwhelming performance on hard nonlinear problems. In this work, we propose C-Trumpets -- conditional injective flows specifically designed for imaging problems, which greatly diminish these challenges. Injectivity reduces memory footprint and training time while low-dimensional latent space together with architectural innovations like fixed-volume-change layers and skip-connection revnet layers, C-Trumpets outperform regular conditional flow models on a variety of imaging and image restoration tasks, including limited-view CT and nonlinear inverse scattering, with a lower compute and memory budget. C-Trumpets enable fast approximation of point estimates like MMSE or MAP as well as physically-meaningful uncertainty quantification.

Data augmentation is essential when applying Machine Learning in small-data regimes. It generates new samples following the observed data distribution while increasing their diversity and variability to help researchers and practitioners improve their models' robustness and, thus, deploy them in the real world. Nevertheless, its usage in tabular data still needs to be improved, as prior knowledge about the underlying data mechanism is seldom considered, limiting the fidelity and diversity of the generated data. Causal data augmentation strategies have been pointed out as a solution to handle these challenges by relying on conditional independence encoded in a causal graph. In this context, this paper experimentally analyzed the ADMG causal augmentation method considering different settings to support researchers and practitioners in understanding under which conditions prior knowledge helps generate new data points and, consequently, enhances the robustness of their models. The results highlighted that the studied method (a) is independent of the underlying model mechanism, (b) requires a minimal number of observations that may be challenging in a small-data regime to improve an ML model's accuracy, (c) propagates outliers to the augmented set degrading the performance of the model, and (d) is sensitive to its hyperparameter's value.

Deep latent generative models have attracted increasing attention due to the capacity of combining the strengths of deep learning and probabilistic models in an elegant way. The data representations learned with the models are often continuous and dense. However in many applications, sparse representations are expected, such as learning sparse high dimensional embedding of data in an unsupervised setting, and learning multi-labels from thousands of candidate tags in a supervised setting. In some scenarios, there could be further restriction on degree of sparsity: the number of non-zero features of a representation cannot be larger than a pre-defined threshold $L_0$. In this paper we propose a sparse deep latent generative model SDLGM to explicitly model degree of sparsity and thus enable to learn the sparse structure of the data with the quantified sparsity constraint. The resulting sparsity of a representation is not fixed, but fits to the observation itself under the pre-defined restriction. In particular, we introduce to each observation $i$ an auxiliary random variable $L_i$, which models the sparsity of its representation. The sparse representations are then generated with a two-step sampling process via two Gumbel-Softmax distributions. For inference and learning, we develop an amortized variational method based on MC gradient estimator. The resulting sparse representations are differentiable with backpropagation. The experimental evaluation on multiple datasets for unsupervised and supervised learning problems shows the benefits of the proposed method.

Keyword extraction is a crucial process in text mining. The extraction of keywords with respective contextual events in Twitter data is a big challenge. The challenging issues are mainly because of the informality in the language used. The use of misspelled words, acronyms, and ambiguous terms causes informality. The extraction of keywords with informal language in current systems is pattern based or event based. In this paper, contextual keywords are extracted using thematic events with the help of data association. The thematic context for events is identified using the uncertainty principle in the proposed system. The thematic contexts are weighed with the help of vectors called thematic context vectors which signifies the event as certain or uncertain. The system is tested on the Twitter COVID-19 dataset and proves to be effective. The system extracts event-specific thematic context vectors from the test dataset and ranks them. The extracted thematic context vectors are used for the clustering of contextual thematic vectors which improves the silhouette coefficient by 0.5% than state of art methods namely TF and TF-IDF. The thematic context vector can be used in other applications like Cyberbullying, sarcasm detection, figurative language detection, etc.

Today's computer vision models achieve human or near-human level performance across a wide variety of vision tasks. However, their architectures, data, and learning algorithms differ in numerous ways from those that give rise to human vision. In this paper, we investigate the factors that affect the alignment between the representations learned by neural networks and human mental representations inferred from behavioral responses. We find that model scale and architecture have essentially no effect on the alignment with human behavioral responses, whereas the training dataset and objective function both have a much larger impact. These findings are consistent across three datasets of human similarity judgments collected using two different tasks. Linear transformations of neural network representations learned from behavioral responses from one dataset substantially improve alignment with human similarity judgments on the other two datasets. In addition, we find that some human concepts such as food and animals are well-represented by neural networks whereas others such as royal or sports-related objects are not. Overall, although models trained on larger, more diverse datasets achieve better alignment with humans than models trained on ImageNet alone, our results indicate that scaling alone is unlikely to be sufficient to train neural networks with conceptual representations that match those used by humans. Representation learning is a fundamental part of modern computer vision systems, but the paradigm has its roots in cognitive science. When Rumelhart et al. (1986) developed backpropagation, their goal was to find a method that could learn representations of concepts that are distributed across neurons, similarly to the human brain. The discovery that representations learned by backpropagation could replicate nontrivial aspects of human concept learning was a key factor in its rise to popularity in the late 1980s (Sutherland, 1986; Ng & Hinton, 2017). A string of empirical successes has since shifted the primary focus of representation learning research away from its similarities to human cognition and toward practical applications. This shift has been fruitful. By some metrics, the best computer vision models now outperform the best individual humans on benchmarks such as ImageNet (Shankar et al., 2020; Beyer et al., 2020; Vasudevan et al., 2022). As computer vision systems become increasingly widely used outside of research, we would like to know if they see the world in the same way that humans do.