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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.

Community detection refers to the problem of clustering the nodes of a network into groups. Existing inferential methods for community structure mainly focus on unweighted (binary) networks. Many real-world networks are nonetheless weighted and a common practice is to dichotomize a weighted network to an unweighted one which is known to result in information loss. Literature on hypothesis testing in the latter situation is still missing. In this paper, we study the problem of testing the existence of community structure in weighted networks. Our contributions are threefold: (a). We use the (possibly infinite-dimensional) exponential family to model the weights and derive the sharp information-theoretic limit for the existence of consistent test. Within the limit, any test is inconsistent; and beyond the limit, we propose a useful consistent test. (b). Based on the information-theoretic limits, we provide the first formal way to quantify the loss of information incurred by dichotomizing weighted graphs into unweighted graphs in the context of hypothesis testing. (c). We propose several new and practically useful test statistics. Simulation study show that the proposed tests have good performance. Finally, we apply the proposed tests to an animal social network.

Molecular dynamics (MD) has long been the \emph{de facto} choice for modeling complex atomistic systems from first principles, and recently deep learning become a popular way to accelerate it. Notwithstanding, preceding approaches depend on intermediate variables such as the potential energy or force fields to update atomic positions, which requires additional computations to perform back-propagation. To waive this requirement, we propose a novel model called ScoreMD by directly estimating the gradient of the log density of molecular conformations. Moreover, we analyze that diffusion processes highly accord with the principle of enhanced sampling in MD simulations, and is therefore a perfect match to our sequential conformation generation task. That is, ScoreMD perturbs the molecular structure with a conditional noise depending on atomic accelerations and employs conformations at previous timeframes as the prior distribution for sampling. Another challenge of modeling such a conformation generation process is that the molecule is kinetic instead of static, which no prior studies strictly consider. To solve this challenge, we introduce a equivariant geometric Transformer as a score function in the diffusion process to calculate the corresponding gradient. It incorporates the directions and velocities of atomic motions via 3D spherical Fourier-Bessel representations. With multiple architectural improvements, we outperforms state-of-the-art baselines on MD17 and isomers of C7O2H10. This research provides new insights into the acceleration of new material and drug discovery.

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.

We present a data-efficient framework for solving sequential decision-making problems which exploits the combination of reinforcement learning (RL) and latent variable generative models. The framework, called GenRL, trains deep policies by introducing an action latent variable such that the feed-forward policy search can be divided into two parts: (i) training a sub-policy that outputs a distribution over the action latent variable given a state of the system, and (ii) unsupervised training of a generative model that outputs a sequence of motor actions conditioned on the latent action variable. GenRL enables safe exploration and alleviates the data-inefficiency problem as it exploits prior knowledge about valid sequences of motor actions. Moreover, we provide a set of measures for evaluation of generative models such that we are able to predict the performance of the RL policy training prior to the actual training on a physical robot. We experimentally determine the characteristics of generative models that have most influence on the performance of the final policy training on two robotics tasks: shooting a hockey puck and throwing a basketball. Furthermore, we empirically demonstrate that GenRL is the only method which can safely and efficiently solve the robotics tasks compared to two state-of-the-art RL methods.

This paper proposes a numerical method based on the Adomian decomposition approach for the time discretization, applied to Euler equations. A recursive property is demonstrated that allows to formulate the method in an appropriate and efficient way. To obtain a fully numerical scheme, the space discretization is achieved using the classical DG techniques. The efficiency of the obtained numerical scheme is demonstrated through numerical tests by comparison to exact solution and the popular Runge-Kutta DG method results.

Materialized model query aims to find the most appropriate materialized model as the initial model for model reuse. It is the precondition of model reuse, and has recently attracted much attention. Nonetheless, the existing methods suffer from low privacy protection, limited range of applications, and inefficiency since they do not construct a suitable metric to measure the target-related knowledge of materialized models. To address this, we present MMQ, a privacy-protected, general, efficient, and effective materialized model query framework. It uses a Gaussian mixture-based metric called separation degree to rank materialized models. For each materialized model, MMQ first vectorizes the samples in the target dataset into probability vectors by directly applying this model, then utilizes Gaussian distribution to fit for each class of probability vectors, and finally uses separation degree on the Gaussian distributions to measure the target-related knowledge of the materialized model. Moreover, we propose an improved MMQ (I-MMQ), which significantly reduces the query time while retaining the query performance of MMQ. Extensive experiments on a range of practical model reuse workloads demonstrate the effectiveness and efficiency of MMQ.

Recent advances in diffusion models bring the state-of-the art performance on image generation tasks. However, empirical results on previous research in diffusion models imply that there is an inverse correlation on performances for density estimation and sample generation. This paper analyzes that the inverse correlation arises because density estimation is mostly contributed from small diffusion time, whereas sample generation mainly depends on large diffusion time. However, training score network on both small and large diffusion time is demanding because of the loss imbalance issue. To successfully train the score network on both small and large diffusion time, this paper introduces a training technique, Soft Truncation, that softens the truncation time for every mini-batch update, which is universally applicable to any types of diffusion models. It turns out that Soft Truncation is equivalent to a diffusion model with a general weight, and we prove the variational bound of the general weighted diffusion model. In view of this variational bound, Soft Truncation becomes a natural way to train the score network. In experiments, Soft Truncation achieves the state-of-the-art performance on CIFAR-10, CelebA, CelebA-HQ $256\times 256$, and STL-10 datasets.

When cast into the Deep Reinforcement Learning framework, many robotics tasks require solving a long horizon and sparse reward problem, where learning algorithms struggle. In such context, Imitation Learning (IL) can be a powerful approach to bootstrap the learning process. However, most IL methods require several expert demonstrations which can be prohibitively difficult to acquire. Only a handful of IL algorithms have shown efficiency in the context of an extreme low expert data regime where a single expert demonstration is available. In this paper, we present a novel algorithm designed to imitate complex robotic tasks from the states of an expert trajectory. Based on a sequential inductive bias, our method divides the complex task into smaller skills. The skills are learned into a goal-conditioned policy that is able to solve each skill individually and chain skills to solve the entire task. We show that our method imitates a non-holonomic navigation task and scales to a complex simulated robotic manipulation task with very high sample efficiency.

Video anomaly detection under weak labels is formulated as a typical multiple-instance learning problem in previous works. In this paper, we provide a new perspective, i.e., a supervised learning task under noisy labels. In such a viewpoint, as long as cleaning away label noise, we can directly apply fully supervised action classifiers to weakly supervised anomaly detection, and take maximum advantage of these well-developed classifiers. For this purpose, we devise a graph convolutional network to correct noisy labels. Based upon feature similarity and temporal consistency, our network propagates supervisory signals from high-confidence snippets to low-confidence ones. In this manner, the network is capable of providing cleaned supervision for action classifiers. During the test phase, we only need to obtain snippet-wise predictions from the action classifier without any extra post-processing. Extensive experiments on 3 datasets at different scales with 2 types of action classifiers demonstrate the efficacy of our method. Remarkably, we obtain the frame-level AUC score of 82.12% on UCF-Crime.