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When deploying machine learning estimators in science and engineering (SAE) domains, it is critical to avoid failed estimations that can have disastrous consequences, e.g., in aero engine design. This work focuses on detecting and correcting failed state estimations before adopting them in SAE inverse problems, by utilizing simulations and performance metrics guided by physical laws. We suggest to flag a machine learning estimation when its physical model error exceeds a feasible threshold, and propose a novel approach, GEESE, to correct it through optimization, aiming at delivering both low error and high efficiency. The key designs of GEESE include (1) a hybrid surrogate error model to provide fast error estimations to reduce simulation cost and to enable gradient based backpropagation of error feedback, and (2) two generative models to approximate the probability distributions of the candidate states for simulating the exploitation and exploration behaviours. All three models are constructed as neural networks. GEESE is tested on three real-world SAE inverse problems and compared to a number of state-of-the-art optimization/search approaches. Results show that it fails the least number of times in terms of finding a feasible state correction, and requires physical evaluations less frequently in general.

The ability to detect and track the dynamic objects in different scenes is fundamental to real-world applications, e.g., autonomous driving and robot navigation. However, traditional Multi-Object Tracking (MOT) is limited to tracking objects belonging to the pre-defined closed-set categories. Recently, Open-Vocabulary MOT (OVMOT) and Generic MOT (GMOT) are proposed to track interested objects beyond pre-defined categories with the given text prompt and template image. However, the expensive well pre-trained (vision-)language model and fine-grained category annotations are required to train OVMOT models. In this paper, we focus on GMOT and propose a simple but effective method, Siamese-DETR, for GMOT. Only the commonly used detection datasets (e.g., COCO) are required for training. Different from existing GMOT methods, which train a Single Object Tracking (SOT) based detector to detect interested objects and then apply a data association based MOT tracker to get the trajectories, we leverage the inherent object queries in DETR variants. Specifically: 1) The multi-scale object queries are designed based on the given template image, which are effective for detecting different scales of objects with the same category as the template image; 2) A dynamic matching training strategy is introduced to train Siamese-DETR on commonly used detection datasets, which takes full advantage of provided annotations; 3) The online tracking pipeline is simplified through a tracking-by-query manner by incorporating the tracked boxes in previous frame as additional query boxes. The complex data association is replaced with the much simpler Non-Maximum Suppression (NMS). Extensive experimental results show that Siamese-DETR surpasses existing MOT methods on GMOT-40 dataset by a large margin.

We study a novel ensemble approach for feature selection based on hierarchical stacking in cases of non-stationarity and limited number of samples with large number of features. Our approach exploits the co-dependency between features using a hierarchical structure. Initially, a machine learning model is trained using a subset of features, and then the model's output is updated using another algorithm with the remaining features to minimize the target loss. This hierarchical structure allows for flexible depth and feature selection. By exploiting feature co-dependency hierarchically, our proposed approach overcomes the limitations of traditional feature selection methods and feature importance scores. The effectiveness of the approach is demonstrated on synthetic and real-life datasets, indicating improved performance with scalability and stability compared to the traditional methods and state-of-the-art approaches.

Safe deployment of time-series classifiers for real-world applications relies on the ability to detect the data which is not generated from the same distribution as training data. This task is referred to as out-of-distribution (OOD) detection. We consider the novel problem of OOD detection for the time-series domain. We discuss the unique challenges posed by time-series data and explain why prior methods from the image domain will perform poorly. Motivated by these challenges, this paper proposes a novel {\em Seasonal Ratio Scoring (SRS)} approach. SRS consists of three key algorithmic steps. First, each input is decomposed into class-wise semantic component and remainder. Second, this decomposition is employed to estimate the class-wise conditional likelihoods of the input and remainder using deep generative models. The seasonal ratio score is computed from these estimates. Third, a threshold interval is identified from the in-distribution data to detect OOD examples. Experiments on diverse real-world benchmarks demonstrate that the SRS method is well-suited for time-series OOD detection when compared to baseline methods. Open-source code for SRS method is provided at //github.com/tahabelkhouja/SRS

Spatio-temporal graph learning is a fundamental problem in the Web of Things era, which enables a plethora of Web applications such as smart cities, human mobility and climate analysis. Existing approaches tackle different learning tasks independently, tailoring their models to unique task characteristics. These methods, however, fall short of modeling intrinsic uncertainties in the spatio-temporal data. Meanwhile, their specialized designs limit their universality as general spatio-temporal learning solutions. In this paper, we propose to model the learning tasks in a unified perspective, viewing them as predictions based on conditional information with shared spatio-temporal patterns. Based on this proposal, we introduce Unified Spatio-Temporal Diffusion Models (USTD) to address the tasks uniformly within the uncertainty-aware diffusion framework. USTD is holistically designed, comprising a shared spatio-temporal encoder and attention-based denoising networks that are task-specific. The shared encoder, optimized by a pre-training strategy, effectively captures conditional spatio-temporal patterns. The denoising networks, utilizing both cross- and self-attention, integrate conditional dependencies and generate predictions. Opting for forecasting and kriging as downstream tasks, we design Gated Attention (SGA) and Temporal Gated Attention (TGA) for each task, with different emphases on the spatial and temporal dimensions, respectively. By combining the advantages of deterministic encoders and probabilistic diffusion models, USTD achieves state-of-the-art performances compared to deterministic and probabilistic baselines in both tasks, while also providing valuable uncertainty estimates.

In applying reinforcement learning (RL) to high-stakes domains, quantitative and qualitative evaluation using observational data can help practitioners understand the generalization performance of new policies. However, this type of off-policy evaluation (OPE) is inherently limited since offline data may not reflect the distribution shifts resulting from the application of new policies. On the other hand, online evaluation by collecting rollouts according to the new policy is often infeasible, as deploying new policies in these domains can be unsafe. In this work, we propose a semi-offline evaluation framework as an intermediate step between offline and online evaluation, where human users provide annotations of unobserved counterfactual trajectories. While tempting to simply augment existing data with such annotations, we show that this naive approach can lead to biased results. Instead, we design a new family of OPE estimators based on importance sampling (IS) and a novel weighting scheme that incorporate counterfactual annotations without introducing additional bias. We analyze the theoretical properties of our approach, showing its potential to reduce both bias and variance compared to standard IS estimators. Our analyses reveal important practical considerations for handling biased, noisy, or missing annotations. In a series of proof-of-concept experiments involving bandits and a healthcare-inspired simulator, we demonstrate that our approach outperforms purely offline IS estimators and is robust to imperfect annotations. Our framework, combined with principled human-centered design of annotation solicitation, can enable the application of RL in high-stakes domains.

Federated Learning (FL) is a decentralized machine-learning paradigm, in which a global server iteratively averages the model parameters of local users without accessing their data. User heterogeneity has imposed significant challenges to FL, which can incur drifted global models that are slow to converge. Knowledge Distillation has recently emerged to tackle this issue, by refining the server model using aggregated knowledge from heterogeneous users, other than directly averaging their model parameters. This approach, however, depends on a proxy dataset, making it impractical unless such a prerequisite is satisfied. Moreover, the ensemble knowledge is not fully utilized to guide local model learning, which may in turn affect the quality of the aggregated model. Inspired by the prior art, we propose a data-free knowledge distillation} approach to address heterogeneous FL, where the server learns a lightweight generator to ensemble user information in a data-free manner, which is then broadcasted to users, regulating local training using the learned knowledge as an inductive bias. Empirical studies powered by theoretical implications show that, our approach facilitates FL with better generalization performance using fewer communication rounds, compared with the state-of-the-art.

Vast amount of data generated from networks of sensors, wearables, and the Internet of Things (IoT) devices underscores the need for advanced modeling techniques that leverage the spatio-temporal structure of decentralized data due to the need for edge computation and licensing (data access) issues. While federated learning (FL) has emerged as a framework for model training without requiring direct data sharing and exchange, effectively modeling the complex spatio-temporal dependencies to improve forecasting capabilities still remains an open problem. On the other hand, state-of-the-art spatio-temporal forecasting models assume unfettered access to the data, neglecting constraints on data sharing. To bridge this gap, we propose a federated spatio-temporal model -- Cross-Node Federated Graph Neural Network (CNFGNN) -- which explicitly encodes the underlying graph structure using graph neural network (GNN)-based architecture under the constraint of cross-node federated learning, which requires that data in a network of nodes is generated locally on each node and remains decentralized. CNFGNN operates by disentangling the temporal dynamics modeling on devices and spatial dynamics on the server, utilizing alternating optimization to reduce the communication cost, facilitating computations on the edge devices. Experiments on the traffic flow forecasting task show that CNFGNN achieves the best forecasting performance in both transductive and inductive learning settings with no extra computation cost on edge devices, while incurring modest communication cost.

In semi-supervised domain adaptation, a few labeled samples per class in the target domain guide features of the remaining target samples to aggregate around them. However, the trained model cannot produce a highly discriminative feature representation for the target domain because the training data is dominated by labeled samples from the source domain. This could lead to disconnection between the labeled and unlabeled target samples as well as misalignment between unlabeled target samples and the source domain. In this paper, we propose a novel approach called Cross-domain Adaptive Clustering to address this problem. To achieve both inter-domain and intra-domain adaptation, we first introduce an adversarial adaptive clustering loss to group features of unlabeled target data into clusters and perform cluster-wise feature alignment across the source and target domains. We further apply pseudo labeling to unlabeled samples in the target domain and retain pseudo-labels with high confidence. Pseudo labeling expands the number of ``labeled" samples in each class in the target domain, and thus produces a more robust and powerful cluster core for each class to facilitate adversarial learning. Extensive experiments on benchmark datasets, including DomainNet, Office-Home and Office, demonstrate that our proposed approach achieves the state-of-the-art performance in semi-supervised domain adaptation.

Learning latent representations of nodes in graphs is an important and ubiquitous task with widespread applications such as link prediction, node classification, and graph visualization. Previous methods on graph representation learning mainly focus on static graphs, however, many real-world graphs are dynamic and evolve over time. In this paper, we present Dynamic Self-Attention Network (DySAT), a novel neural architecture that operates on dynamic graphs and learns node representations that capture both structural properties and temporal evolutionary patterns. Specifically, DySAT computes node representations by jointly employing self-attention layers along two dimensions: structural neighborhood and temporal dynamics. We conduct link prediction experiments on two classes of graphs: communication networks and bipartite rating networks. Our experimental results show that DySAT has a significant performance gain over several different state-of-the-art graph embedding baselines.