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The growing complexity of Cyber-Physical Systems (CPS) and challenges in ensuring safety and security have led to the increasing use of deep learning methods for accurate and scalable anomaly detection. However, machine learning (ML) models often suffer from low performance in predicting unexpected data and are vulnerable to accidental or malicious perturbations. Although robustness testing of deep learning models has been extensively explored in applications such as image classification and speech recognition, less attention has been paid to ML-driven safety monitoring in CPS. This paper presents the preliminary results on evaluating the robustness of ML-based anomaly detection methods in safety-critical CPS against two types of accidental and malicious input perturbations, generated using a Gaussian-based noise model and the Fast Gradient Sign Method (FGSM). We test the hypothesis of whether integrating the domain knowledge (e.g., on unsafe system behavior) with the ML models can improve the robustness of anomaly detection without sacrificing accuracy and transparency. Experimental results with two case studies of Artificial Pancreas Systems (APS) for diabetes management show that ML-based safety monitors trained with domain knowledge can reduce on average up to 54.2% of robustness error and keep the average F1 scores high while improving transparency.

Molecular communication has a key role to play in future medical applications, including detecting, analyzing, and addressing infectious disease outbreaks. Overcoming inter-symbol interference (ISI) is one of the key challenges in the design of molecular communication systems. In this paper, we propose to optimize the detection interval to minimize the impact of ISI while ensuring the accurate detection of the transmitted information symbol, which is suitable for the absorbing and passive receivers. For tractability, based on the signal-to-interference difference (SID) and signal-to-interference-and-noise amplitude ratio (SINAR), we propose a modified-SINAR (mSINAR) to measure the bit error rate (BER) performance for the molecular communication system with a variable detection interval. Besides, we derive the optimal detection interval in closed form. Using simulation results, we show that the BER performance of our proposed mSINAR scheme is superior to the competing schemes, and achieves similar performance to optimal intervals found by the exhaustive search.

Molecular mechanics (MM) potentials have long been a workhorse of computational chemistry. Leveraging accuracy and speed, these functional forms find use in a wide variety of applications in biomolecular modeling and drug discovery, from rapid virtual screening to detailed free energy calculations. Traditionally, MM potentials have relied on human-curated, inflexible, and poorly extensible discrete chemical perception rules or applying parameters to small molecules or biopolymers, making it difficult to optimize both types and parameters to fit quantum chemical or physical property data. Here, we propose an alternative approach that uses graph neural networks to perceive chemical environments, producing continuous atom embeddings from which valence and nonbonded parameters can be predicted using invariance-preserving layers. Since all stages are built from smooth neural functions, the entire process is modular and end-to-end differentiable with respect to model parameters, allowing new force fields to be easily constructed, extended, and applied to arbitrary molecules. We show that this approach is not only sufficiently expressive to reproduce legacy atom types, but that it can learn to accurately reproduce and extend existing molecular mechanics force fields. Trained with arbitrary loss functions, it can construct entirely new force fields self-consistently applicable to both biopolymers and small molecules directly from quantum chemical calculations, with superior fidelity than traditional atom or parameter typing schemes. When trained on the same quantum chemical small molecule dataset used to parameterize the openff-1.2.0 small molecule force field augmented with a peptide dataset, the resulting espaloma model shows superior accuracy vis-\`a-vis experiments in computing relative alchemical free energy calculations for a popular benchmark set.

The concept of federated learning (FL) was first proposed by Google in 2016. Thereafter, FL has been widely studied for the feasibility of application in various fields due to its potential to make full use of data without compromising the privacy. However, limited by the capacity of wireless data transmission, the employment of federated learning on mobile devices has been making slow progress in practical. The development and commercialization of the 5th generation (5G) mobile networks has shed some light on this. In this paper, we analyze the challenges of existing federated learning schemes for mobile devices and propose a novel cross-device federated learning framework, which utilizes the anonymous communication technology and ring signature to protect the privacy of participants while reducing the computation overhead of mobile devices participating in FL. In addition, our scheme implements a contribution-based incentive mechanism to encourage mobile users to participate in FL. We also give a case study of autonomous driving. Finally, we present the performance evaluation of the proposed scheme and discuss some open issues in federated learning.

Computing a dense subgraph is a fundamental problem in graph mining, with a diverse set of applications ranging from electronic commerce to community detection in social networks. In many of these applications, the underlying context is better modelled as a weighted hypergraph that keeps evolving with time. This motivates the problem of maintaining the densest subhypergraph of a weighted hypergraph in a {\em dynamic setting}, where the input keeps changing via a sequence of updates (hyperedge insertions/deletions). Previously, the only known algorithm for this problem was due to Hu et al. [HWC17]. This algorithm worked only on unweighted hypergraphs, and had an approximation ratio of $(1+\epsilon)r^2$ and an update time of $O(\text{poly} (r, \log n))$, where $r$ denotes the maximum rank of the input across all the updates. We obtain a new algorithm for this problem, which works even when the input hypergraph is weighted. Our algorithm has a significantly improved (near-optimal) approximation ratio of $(1+\epsilon)$ that is independent of $r$, and a similar update time of $O(\text{poly} (r, \log n))$. It is the first $(1+\epsilon)$-approximation algorithm even for the special case of weighted simple graphs. To complement our theoretical analysis, we perform experiments with our dynamic algorithm on large-scale, real-world data-sets. Our algorithm significantly outperforms the state of the art [HWC17] both in terms of accuracy and efficiency.

Anomaly Detection (AD) on medical images enables a model to recognize any type of anomaly pattern without lesion-specific supervised learning. Data augmentation based methods construct pseudo-healthy images by "pasting" fake lesions on real healthy ones, and a network is trained to predict healthy images in a supervised manner. The lesion can be found by difference between the unhealthy input and pseudo-healthy output. However, using only manually designed fake lesions fail to approximate to irregular real lesions, hence limiting the model generalization. We assume by exploring the intrinsic data property within images, we can distinguish previously unseen lesions from healthy regions in an unhealthy image. In this study, we propose an Adaptive Fourier Space Compression (AFSC) module to distill healthy feature for AD. The compression of both magnitude and phase in frequency domain addresses the hyper intensity and diverse position of lesions. Experimental results on the BraTS and MS-SEG datasets demonstrate an AFSC baseline is able to produce promising detection results, and an AFSC module can be effectively embedded into existing AD methods.

Recently, numerous studies have demonstrated the presence of bias in machine learning powered decision-making systems. Although most definitions of algorithmic bias have solid mathematical foundations, the corresponding bias detection techniques often lack statistical rigor, especially for non-iid data. We fill this gap in the literature by presenting a rigorous non-parametric testing procedure for bias according to Predictive Rate Parity, a commonly considered notion of algorithmic bias. We adapt traditional asymptotic results for non-parametric estimators to test for bias in the presence of dependence commonly seen in user-level data generated by technology industry applications and illustrate how these approaches can be leveraged for mitigation. We further propose modifications of this methodology to address bias measured through marginal outcome disparities in classification settings and extend notions of predictive rate parity to multi-objective models. Experimental results on real data show the efficacy of the proposed detection and mitigation methods.

To provide more accurate, diverse, and explainable recommendation, it is compulsory to go beyond modeling user-item interactions and take side information into account. Traditional methods like factorization machine (FM) cast it as a supervised learning problem, which assumes each interaction as an independent instance with side information encoded. Due to the overlook of the relations among instances or items (e.g., the director of a movie is also an actor of another movie), these methods are insufficient to distill the collaborative signal from the collective behaviors of users. In this work, we investigate the utility of knowledge graph (KG), which breaks down the independent interaction assumption by linking items with their attributes. We argue that in such a hybrid structure of KG and user-item graph, high-order relations --- which connect two items with one or multiple linked attributes --- are an essential factor for successful recommendation. We propose a new method named Knowledge Graph Attention Network (KGAT) which explicitly models the high-order connectivities in KG in an end-to-end fashion. It recursively propagates the embeddings from a node's neighbors (which can be users, items, or attributes) to refine the node's embedding, and employs an attention mechanism to discriminate the importance of the neighbors. Our KGAT is conceptually advantageous to existing KG-based recommendation methods, which either exploit high-order relations by extracting paths or implicitly modeling them with regularization. Empirical results on three public benchmarks show that KGAT significantly outperforms state-of-the-art methods like Neural FM and RippleNet. Further studies verify the efficacy of embedding propagation for high-order relation modeling and the interpretability benefits brought by the attention mechanism.

It is a common paradigm in object detection frameworks to treat all samples equally and target at maximizing the performance on average. In this work, we revisit this paradigm through a careful study on how different samples contribute to the overall performance measured in terms of mAP. Our study suggests that the samples in each mini-batch are neither independent nor equally important, and therefore a better classifier on average does not necessarily mean higher mAP. Motivated by this study, we propose the notion of Prime Samples, those that play a key role in driving the detection performance. We further develop a simple yet effective sampling and learning strategy called PrIme Sample Attention (PISA) that directs the focus of the training process towards such samples. Our experiments demonstrate that it is often more effective to focus on prime samples than hard samples when training a detector. Particularly, On the MSCOCO dataset, PISA outperforms the random sampling baseline and hard mining schemes, e.g. OHEM and Focal Loss, consistently by more than 1% on both single-stage and two-stage detectors, with a strong backbone ResNeXt-101.

Graph convolutional neural networks have recently shown great potential for the task of zero-shot learning. These models are highly sample efficient as related concepts in the graph structure share statistical strength allowing generalization to new classes when faced with a lack of data. However, multi-layer architectures, which are required to propagate knowledge to distant nodes in the graph, dilute the knowledge by performing extensive Laplacian smoothing at each layer and thereby consequently decrease performance. In order to still enjoy the benefit brought by the graph structure while preventing dilution of knowledge from distant nodes, we propose a Dense Graph Propagation (DGP) module with carefully designed direct links among distant nodes. DGP allows us to exploit the hierarchical graph structure of the knowledge graph through additional connections. These connections are added based on a node's relationship to its ancestors and descendants. A weighting scheme is further used to weigh their contribution depending on the distance to the node to improve information propagation in the graph. Combined with finetuning of the representations in a two-stage training approach our method outperforms state-of-the-art zero-shot learning approaches.