Current techniques for Out-of-Distribution (OoD) detection predominantly rely on quantifying predictive uncertainty and incorporating model regularization during the training phase, using either real or synthetic OoD samples. However, methods that utilize real OoD samples lack exploration and are prone to overfit the OoD samples at hand. Whereas synthetic samples are often generated based on features extracted from training data, rendering them less effective when the training and OoD data are highly overlapped in the feature space. In this work, we propose a Wasserstein-score-based generative adversarial training scheme to enhance OoD detection accuracy, which, for the first time, performs data augmentation and exploration simultaneously under the supervision of limited OoD samples. Specifically, the generator explores OoD spaces and generates synthetic OoD samples using feedback from the discriminator, while the discriminator exploits both the observed and synthesized samples for OoD detection using a predefined Wasserstein score. We provide theoretical guarantees that the optimal solutions of our generative scheme are statistically achievable through adversarial training in empirical settings. We then demonstrate that the proposed method outperforms state-of-the-art techniques on various computer vision datasets and exhibits superior generalizability to unseen OoD data.

Self-Attention Mechanism (SAM) excels at distilling important information from the interior of data to improve the computational efficiency of models. Nevertheless, many Quantum Machine Learning (QML) models lack the ability to distinguish the intrinsic connections of information like SAM, which limits their effectiveness on massive high-dimensional quantum data. To tackle the above issue, a Quantum Kernel Self-Attention Mechanism (QKSAM) is introduced to combine the data representation merit of Quantum Kernel Methods (QKM) with the efficient information extraction capability of SAM. Further, a Quantum Kernel Self-Attention Network (QKSAN) framework is proposed based on QKSAM, which ingeniously incorporates the Deferred Measurement Principle (DMP) and conditional measurement techniques to release half of quantum resources by mid-circuit measurement, thereby bolstering both feasibility and adaptability. Simultaneously, the Quantum Kernel Self-Attention Score (QKSAS) with an exponentially large characterization space is spawned to accommodate more information and determine the measurement conditions. Eventually, four QKSAN sub-models are deployed on PennyLane and IBM Qiskit platforms to perform binary classification on MNIST and Fashion MNIST, where the QKSAS tests and correlation assessments between noise immunity and learning ability are executed on the best-performing sub-model. The paramount experimental finding is that a potential learning advantage is revealed in partial QKSAN subclasses that acquire an impressive more than 98.05% high accuracy with very few parameters that are much less in aggregate than classical machine learning models. Predictably, QKSAN lays the foundation for future quantum computers to perform machine learning on massive amounts of data while driving advances in areas such as quantum computer vision.

We propose a novel surrogate modelling approach to efficiently and accurately approximate the response of complex dynamical systems driven by time-varying exogenous excitations over extended time periods. Our approach, namely manifold nonlinear autoregressive modelling with exogenous input (mNARX), involves constructing a problem-specific exogenous input manifold that is optimal for constructing autoregressive surrogates. The manifold, which forms the core of mNARX, is constructed incrementally by incorporating the physics of the system, as well as prior expert- and domain- knowledge. Because mNARX decomposes the full problem into a series of smaller sub-problems, each with a lower complexity than the original, it scales well with the complexity of the problem, both in terms of training and evaluation costs of the final surrogate. Furthermore, mNARX synergizes well with traditional dimensionality reduction techniques, making it highly suitable for modelling dynamical systems with high-dimensional exogenous inputs, a class of problems that is typically challenging to solve. Since domain knowledge is particularly abundant in physical systems, such as those found in civil and mechanical engineering, mNARX is well suited for these applications. We demonstrate that mNARX outperforms traditional autoregressive surrogates in predicting the response of a classical coupled spring-mass system excited by a one-dimensional random excitation. Additionally, we show that mNARX is well suited for emulating very high-dimensional time- and state-dependent systems, even when affected by active controllers, by surrogating the dynamics of a realistic aero-servo-elastic onshore wind turbine simulator. In general, our results demonstrate that mNARX offers promising prospects for modelling complex dynamical systems, in terms of accuracy and efficiency.

Transformers have become the go-to architecture for language and vision tasks, yet their theoretical properties, especially memorization capacity, remain elusive. This paper investigates the memorization abilities of multi-head attention mechanisms, examining how many example sequences they can memorize, as a function of the number of heads and sequence length. Motivated by experimental findings on vision transformers, we introduce novel assumptions about the linear independence of input data, distinct from the commonly used general-position assumption. Under these assumptions, we demonstrate that an attention layer with $H$ heads, dimension $d$, and context size $n < d$, featuring $\Theta(Hd^2)$ parameters, can memorize $\Omega(Hn)$ examples. Our analysis sheds light on how different attention heads handle various example sequences, aided by the softmax operator's saturation property. We validate our findings through experiments on synthetic data.

In this paper, we propose a fuzzy adaptive loss function for enhancing deep learning performance in classification tasks. Specifically, we redefine the cross-entropy loss to effectively address class-level noise conditions, including the challenging problem of class imbalance. Our approach introduces aggregation operators, leveraging the power of fuzzy logic to improve classification accuracy. The rationale behind our proposed method lies in the iterative up-weighting of class-level components within the loss function, focusing on those with larger errors. To achieve this, we employ the ordered weighted average (OWA) operator and combine it with an adaptive scheme for gradient-based learning. Through extensive experimentation, our method outperforms other commonly used loss functions, such as the standard cross-entropy or focal loss, across various binary and multiclass classification tasks. Furthermore, we explore the influence of hyperparameters associated with the OWA operators and present a default configuration that performs well across different experimental settings.

Modern advances in machine learning (ML) and wearable medical sensors (WMSs) in edge devices have enabled ML-driven disease detection for smart healthcare. Conventional ML-driven methods for disease detection rely on customizing individual models for each disease and its corresponding WMS data. However, such methods lack adaptability to distribution shifts and new task classification classes. In addition, they need to be rearchitected and retrained from scratch for each new disease. Moreover, installing multiple ML models in an edge device consumes excessive memory, drains the battery faster, and complicates the detection process. To address these challenges, we propose DOCTOR, a multi-disease detection continual learning (CL) framework based on WMSs. It employs a multi-headed deep neural network (DNN) and a replay-style CL algorithm. The CL algorithm enables the framework to continually learn new missions where different data distributions, classification classes, and disease detection tasks are introduced sequentially. It counteracts catastrophic forgetting with a data preservation method and a synthetic data generation (SDG) module. The data preservation method preserves the most informative subset of real training data from previous missions for exemplar replay. The SDG module models the probability distribution of the real training data and generates synthetic data for generative replay while retaining data privacy. The multi-headed DNN enables DOCTOR to detect multiple diseases simultaneously based on user WMS data. We demonstrate DOCTOR's efficacy in maintaining high disease classification accuracy with a single DNN model in various CL experiments. In complex scenarios, DOCTOR achieves 1.43 times better average test accuracy, 1.25 times better F1-score, and 0.41 higher backward transfer than the naive fine-tuning framework with a small model size of less than 350KB.

We study the problem of learning goal-conditioned policies in Minecraft, a popular, widely accessible yet challenging open-ended environment for developing human-level multi-task agents. We first identify two main challenges of learning such policies: 1) the indistinguishability of tasks from the state distribution, due to the vast scene diversity, and 2) the non-stationary nature of environment dynamics caused by partial observability. To tackle the first challenge, we propose Goal-Sensitive Backbone (GSB) for the policy to encourage the emergence of goal-relevant visual state representations. To tackle the second challenge, the policy is further fueled by an adaptive horizon prediction module that helps alleviate the learning uncertainty brought by the non-stationary dynamics. Experiments on 20 Minecraft tasks show that our method significantly outperforms the best baseline so far; in many of them, we double the performance. Our ablation and exploratory studies then explain how our approach beat the counterparts and also unveil the surprising bonus of zero-shot generalization to new scenes (biomes). We hope our agent could help shed some light on learning goal-conditioned, multi-task agents in challenging, open-ended environments like Minecraft.

Neural-symbolic computing (NeSy), which pursues the integration of the symbolic and statistical paradigms of cognition, has been an active research area of Artificial Intelligence (AI) for many years. As NeSy shows promise of reconciling the advantages of reasoning and interpretability of symbolic representation and robust learning in neural networks, it may serve as a catalyst for the next generation of AI. In the present paper, we provide a systematic overview of the recent developments and important contributions of NeSy research. Firstly, we introduce study history of this area, covering early work and foundations. We further discuss background concepts and identify key driving factors behind the development of NeSy. Afterward, we categorize recent landmark approaches along several main characteristics that underline this research paradigm, including neural-symbolic integration, knowledge representation, knowledge embedding, and functionality. Next, we briefly discuss the successful application of modern NeSy approaches in several domains. Then, we benchmark several NeSy methods on three representative application tasks. Finally, we identify the open problems together with potential future research directions. This survey is expected to help new researchers enter this rapidly evolving field and accelerate the progress towards data-and knowledge-driven AI.

Tensor-valued data arise frequently from a wide variety of scientific applications, and many among them can be translated into an alteration detection problem of tensor dependence structures. In this article, we formulate the problem under the popularly adopted tensor-normal distributions and aim at two-sample correlation/partial correlation comparisons of tensor-valued observations. Through decorrelation and centralization, a separable covariance structure is employed to pool sample information from different tensor modes to enhance the power of the test. Additionally, we propose a novel Sparsity-Exploited Reranking Algorithm (SERA) to further improve the multiple testing efficiency. The algorithm is approached through reranking of the p-values derived from the primary test statistics, by incorporating a carefully constructed auxiliary tensor sequence. Besides the tensor framework, SERA is also generally applicable to a wide range of two-sample large-scale inference problems with sparsity structures, and is of independent interest. The asymptotic properties of the proposed test are derived and the algorithm is shown to control the false discovery at the pre-specified level. We demonstrate the efficacy of the proposed method through intensive simulations and two scientific applications.

Phylogenetics is a branch of computational biology that studies the evolutionary relationships among biological entities. Its long history and numerous applications notwithstanding, inference of phylogenetic trees from sequence data remains challenging: the high complexity of tree space poses a significant obstacle for the current combinatorial and probabilistic techniques. In this paper, we adopt the framework of generative flow networks (GFlowNets) to tackle two core problems in phylogenetics: parsimony-based and Bayesian phylogenetic inference. Because GFlowNets are well-suited for sampling complex combinatorial structures, they are a natural choice for exploring and sampling from the multimodal posterior distribution over tree topologies and evolutionary distances. We demonstrate that our amortized posterior sampler, PhyloGFN, produces diverse and high-quality evolutionary hypotheses on real benchmark datasets. PhyloGFN is competitive with prior works in marginal likelihood estimation and achieves a closer fit to the target distribution than state-of-the-art variational inference methods.