The increasing air pollution poses an urgent global concern with far-reaching consequences, such as premature mortality and reduced crop yield, which significantly impact various aspects of our daily lives. Accurate and timely analysis of air pollution is crucial for understanding its underlying mechanisms and implementing necessary precautions to mitigate potential socio-economic losses. Traditional analytical methodologies, such as atmospheric modeling, heavily rely on domain expertise and often make simplified assumptions that may not be applicable to complex air pollution problems. In contrast, Machine Learning (ML) models are able to capture the intrinsic physical and chemical rules by automatically learning from a large amount of historical observational data, showing great promise in various air quality analytical tasks. In this article, we present a comprehensive survey of ML-based air quality analytics, following a roadmap spanning from data acquisition to pre-processing, and encompassing various analytical tasks such as pollution pattern mining, air quality inference, and forecasting. Moreover, we offer a systematic categorization and summary of existing methodologies and applications, while also providing a list of publicly available air quality datasets to ease the research in this direction. Finally, we identify several promising future research directions. This survey can serve as a valuable resource for professionals seeking suitable solutions for their specific challenges and advancing their research at the cutting edge.

Federated Learning (FL) is currently one of the most popular technologies in the field of Artificial Intelligence (AI) due to its collaborative learning and ability to preserve client privacy. However, it faces challenges such as non-identically and non-independently distributed (non-IID) and data with imbalanced labels among local clients. To address these limitations, the research community has explored various approaches such as using local model parameters, federated generative adversarial learning, and federated representation learning. In our study, we propose a novel Clustered FedStack framework based on the previously published Stacked Federated Learning (FedStack) framework. The local clients send their model predictions and output layer weights to a server, which then builds a robust global model. This global model clusters the local clients based on their output layer weights using a clustering mechanism. We adopt three clustering mechanisms, namely K-Means, Agglomerative, and Gaussian Mixture Models, into the framework and evaluate their performance. We use Bayesian Information Criterion (BIC) with the maximum likelihood function to determine the number of clusters. The Clustered FedStack models outperform baseline models with clustering mechanisms. To estimate the convergence of our proposed framework, we use Cyclical learning rates.

Recent studies on Graph Neural Networks(GNNs) provide both empirical and theoretical evidence supporting their effectiveness in capturing structural patterns on both homophilic and certain heterophilic graphs. Notably, most real-world homophilic and heterophilic graphs are comprised of a mixture of nodes in both homophilic and heterophilic structural patterns, exhibiting a structural disparity. However, the analysis of GNN performance with respect to nodes exhibiting different structural patterns, e.g., homophilic nodes in heterophilic graphs, remains rather limited. In the present study, we provide evidence that Graph Neural Networks(GNNs) on node classification typically perform admirably on homophilic nodes within homophilic graphs and heterophilic nodes within heterophilic graphs while struggling on the opposite node set, exhibiting a performance disparity. We theoretically and empirically identify effects of GNNs on testing nodes exhibiting distinct structural patterns. We then propose a rigorous, non-i.i.d PAC-Bayesian generalization bound for GNNs, revealing reasons for the performance disparity, namely the aggregated feature distance and homophily ratio difference between training and testing nodes. Furthermore, we demonstrate the practical implications of our new findings via (1) elucidating the effectiveness of deeper GNNs; and (2) revealing an over-looked distribution shift factor on graph out-of-distribution problem and proposing a new scenario accordingly.

The robustness of signal temporal logic not only assesses whether a signal adheres to a specification but also provides a measure of how much a formula is fulfilled or violated. The calculation of robustness is based on evaluating the robustness of underlying predicates. However, the robustness of predicates is usually defined in a model-free way, i.e., without including the system dynamics. Moreover, it is often nontrivial to define the robustness of complicated predicates precisely. To address these issues, we propose a notion of model predictive robustness, which provides a more systematic way of evaluating robustness compared to previous approaches by considering model-based predictions. In particular, we use Gaussian process regression to learn the robustness based on precomputed predictions so that robustness values can be efficiently computed online. We evaluate our approach for the use case of autonomous driving with predicates used in formalized traffic rules on a recorded dataset, which highlights the advantage of our approach compared to traditional approaches in terms of precision. By incorporating our robustness definitions into a trajectory planner, autonomous vehicles obey traffic rules more robustly than human drivers in the dataset.

Designing flexible probabilistic models over tree topologies is important for developing efficient phylogenetic inference methods. To do that, previous works often leverage the similarity of tree topologies via hand-engineered heuristic features which would require pre-sampled tree topologies and may suffer from limited approximation capability. In this paper, we propose a deep autoregressive model for phylogenetic inference based on graph neural networks (GNNs), called ARTree. By decomposing a tree topology into a sequence of leaf node addition operations and modeling the involved conditional distributions based on learnable topological features via GNNs, ARTree can provide a rich family of distributions over the entire tree topology space that have simple sampling algorithms and density estimation procedures, without using heuristic features. We demonstrate the effectiveness and efficiency of our method on a benchmark of challenging real data tree topology density estimation and variational Bayesian phylogenetic inference problems.

Assessing causal effects in the presence of unobserved confounding is a challenging problem. Existing studies leveraged proxy variables or multiple treatments to adjust for the confounding bias. In particular, the latter approach attributes the impact on a single outcome to multiple treatments, allowing estimating latent variables for confounding control. Nevertheless, these methods primarily focus on a single outcome, whereas in many real-world scenarios, there is greater interest in studying the effects on multiple outcomes. Besides, these outcomes are often coupled with multiple treatments. Examples include the intensive care unit (ICU), where health providers evaluate the effectiveness of therapies on multiple health indicators. To accommodate these scenarios, we consider a new setting dubbed as multiple treatments and multiple outcomes. We then show that parallel studies of multiple outcomes involved in this setting can assist each other in causal identification, in the sense that we can exploit other treatments and outcomes as proxies for each treatment effect under study. We proceed with a causal discovery method that can effectively identify such proxies for causal estimation. The utility of our method is demonstrated in synthetic data and sepsis disease.

Bayesian methods for solving inverse problems are a powerful alternative to classical methods since the Bayesian approach offers the ability to quantify the uncertainty in the solution. In recent years, data-driven techniques for solving inverse problems have also been remarkably successful, due to their superior representation ability. In this work, we incorporate data-based models into a class of Langevin-based sampling algorithms for Bayesian inference in imaging inverse problems. In particular, we introduce NF-ULA (Normalizing Flow-based Unadjusted Langevin algorithm), which involves learning a normalizing flow (NF) as the image prior. We use NF to learn the prior because a tractable closed-form expression for the log prior enables the differentiation of it using autograd libraries. Our algorithm only requires a normalizing flow-based generative network, which can be pre-trained independently of the considered inverse problem and the forward operator. We perform theoretical analysis by investigating the well-posedness and non-asymptotic convergence of the resulting NF-ULA algorithm. The efficacy of the proposed NF-ULA algorithm is demonstrated in various image restoration problems such as image deblurring, image inpainting, and limited-angle X-ray computed tomography (CT) reconstruction. NF-ULA is found to perform better than competing methods for severely ill-posed inverse problems.

This study proposes an Ensemble Differential Evolution with Simula-tion-Based Hybridization and Self-Adaptation (EDESH-SA) approach for inven-tory management (IM) under uncertainty. In this study, DE with multiple runs is combined with a simulation-based hybridization method that includes a self-adaptive mechanism that dynamically alters mutation and crossover rates based on the success or failure of each iteration. Due to its adaptability, the algorithm is able to handle the complexity and uncertainty present in IM. Utilizing Monte Carlo Simulation (MCS), the continuous review (CR) inventory strategy is ex-amined while accounting for stochasticity and various demand scenarios. This simulation-based approach enables a realistic assessment of the proposed algo-rithm's applicability in resolving the challenges faced by IM in practical settings. The empirical findings demonstrate the potential of the proposed method to im-prove the financial performance of IM and optimize large search spaces. The study makes use of performance testing with the Ackley function and Sensitivity Analysis with Perturbations to investigate how changes in variables affect the objective value. This analysis provides valuable insights into the behavior and robustness of the algorithm.

Patterns of microcircuitry suggest that the brain has an array of repeated canonical computational units. Yet neural representations are distributed, so the relevant computations may only be related indirectly to single-neuron transformations. It thus remains an open challenge how to define canonical distributed computations. We integrate normative and algorithmic theories of neural computation into a mathematical framework for inferring canonical distributed computations from large-scale neural activity patterns. At the normative level, we hypothesize that the brain creates a structured internal model of its environment, positing latent causes that explain its sensory inputs, and uses those sensory inputs to infer the latent causes. At the algorithmic level, we propose that this inference process is a nonlinear message-passing algorithm on a graph-structured model of the world. Given a time series of neural activity during a perceptual inference task, our framework finds (i) the neural representation of relevant latent variables, (ii) interactions between these variables that define the brain's internal model of the world, and (iii) message-functions specifying the inference algorithm. These targeted computational properties are then statistically distinguishable due to the symmetries inherent in any canonical computation, up to a global transformation. As a demonstration, we simulate recordings for a model brain that implicitly implements an approximate inference algorithm on a probabilistic graphical model. Given its external inputs and noisy neural activity, we recover the latent variables, their neural representation and dynamics, and canonical message-functions. We highlight features of experimental design needed to successfully extract canonical computations from neural data. Overall, this framework provides a new tool for discovering interpretable structure in neural recordings.

While the current trend in the generative field is scaling up towards larger models and more training data for generalized domain representations, we go the opposite direction in this work by synthesizing unseen domain images without additional training. We do so via latent sampling and geometric optimization using pretrained and frozen Denoising Diffusion Probabilistic Models (DDPMs) on singledomain datasets. Our key observation is that DDPMs pre-trained even just on single-domain images are already equipped with sufficient representation abilities to reconstruct arbitrary images from the inverted latent encoding following bidirectional deterministic diffusion and denoising trajectories. This motivates us to investigate the statistical and geometric behaviors of the Out-Of-Distribution (OOD) samples from unseen image domains in the latent spaces along the denoising chain. Notably, we theoretically and empirically show that the inverted OOD samples also establish Gaussians that are distinguishable from the original In-Domain (ID) samples in the intermediate latent spaces, which allows us to sample from them directly. Geometrical domain-specific and model-dependent information of the unseen subspace (e.g., sample-wise distance and angles) is used to further optimize the sampled OOD latent encodings from the estimated Gaussian prior. We conduct extensive analysis and experiments using pre-trained diffusion models (DDPM, iDDPM) on different datasets (AFHQ, CelebA-HQ, LSUN-Church, and LSUN-Bedroom), proving the effectiveness of this novel perspective to explore and re-think the diffusion models' data synthesis generalization ability. "Seek inward in face of difficulties." The current research trend focuses on leveraging larger models and more training data as to facilitate improved generalization. The popularity of recent large-scale models such as DALLE-2 (Ramesh et al., 2022) and Imagen (Ho et al., 2022a) have demonstrated the impressive and promising representation ability when trained on an enormous amount of data. This work includes abundant supporting analysis, qualitative examples and discussions in the supplementary.