Data-driven, neural network (NN) based anomaly detection and predictive maintenance are emerging research areas. NN-based analytics of time-series data offer valuable insights into past behaviors and estimates of critical parameters like remaining useful life (RUL) of equipment and state-of-charge (SOC) of batteries. However, input time series data can be exposed to intentional or unintentional noise when passing through sensors, necessitating robust validation and verification of these NNs. This paper presents a case study of the robustness verification approach for time series regression NNs (TSRegNN) using set-based formal methods. It focuses on utilizing variable-length input data to streamline input manipulation and enhance network architecture generalizability. The method is applied to two data sets in the Prognostics and Health Management (PHM) application areas: (1) SOC estimation of a Lithium-ion battery and (2) RUL estimation of a turbine engine. The NNs' robustness is checked using star-based reachability analysis, and several performance measures evaluate the effect of bounded perturbations in the input on network outputs, i.e., future outcomes. Overall, the paper offers a comprehensive case study for validating and verifying NN-based analytics of time-series data in real-world applications, emphasizing the importance of robustness testing for accurate and reliable predictions, especially considering the impact of noise on future outcomes.

We consider joint trajectory generation and tracking control for under-actuated robotic systems. A common solution is to use a layered control architecture, where the top layer uses a simplified model of system dynamics for trajectory generation, and the low layer ensures approximate tracking of this trajectory via feedback control. While such layered control architectures are standard and work well in practice, selecting the simplified model used for trajectory generation typically relies on engineering intuition and experience. In this paper, we propose an alternative data-driven approach to dynamics-aware trajectory generation. We show that a suitable augmented Lagrangian reformulation of a global nonlinear optimal control problem results in a layered decomposition of the overall problem into trajectory planning and feedback control layers. Crucially, the resulting trajectory optimization is dynamics-aware, in that, it is modified with a tracking penalty regularizer encoding the dynamic feasibility of the generated trajectory. We show that this tracking penalty regularizer can be learned from system rollouts for independently-designed low layer feedback control policies, and instantiate our framework in the context of a unicycle and a quadrotor control problem in simulation. Further, we show that our approach handles the sim-to-real gap through experiments on the quadrotor hardware platform without any additional training. For both the synthetic unicycle example and the quadrotor system, our framework shows significant improvements in both computation time and dynamic feasibility in simulation and hardware experiments.

This paper proposes a new combinatorial auction framework for local energy flexibility markets, which addresses the issue of prosumers' inability to bundle multiple flexibility time intervals. To solve the underlying NP-complete winner determination problems, we present a simple yet powerful heterogeneous tri-partite graph representation and design graph neural network-based models. Our models achieve an average optimal value deviation of less than 5\% from an off-the-shelf optimization tool and show linear inference time complexity compared to the exponential complexity of the commercial solver. Contributions and results demonstrate the potential of using machine learning to efficiently allocate energy flexibility resources in local markets and solving optimization problems in general.

The rapid design of advanced materials is a topic of great scientific interest. The conventional, ``forward'' paradigm of materials design involves evaluating multiple candidates to determine the best candidate that matches the target properties. However, recent advances in the field of deep learning have given rise to the possibility of an ``inverse'' design paradigm for advanced materials, wherein a model provided with the target properties is able to find the best candidate. Being a relatively new concept, there remains a need to systematically evaluate how these two paradigms perform in practical applications. Therefore, the objective of this study is to directly, quantitatively compare the forward and inverse design modeling paradigms. We do so by considering two case studies of refractory high-entropy alloy design with different objectives and constraints and comparing the inverse design method to other forward schemes like localized forward search, high throughput screening, and multi objective optimization.

Quantum devices should operate in adherence to quantum physics principles. Quantum random access memory (QRAM), a fundamental component of many essential quantum algorithms for tasks such as linear algebra, data search, and machine learning, is often proposed to offer $\mathcal{O}(\log N)$ circuit depth for $\mathcal{O}(N)$ data size, given $N$ qubits. However, this claim appears to breach the principle of relativity when dealing with a large number of qubits in quantum materials interacting locally. In our study we critically explore the intrinsic bounds of rapid quantum memories based on causality, employing the relativistic quantum field theory and Lieb-Robinson bounds in quantum many-body systems. In this paper, we consider a hardware-efficient QRAM design in hybrid quantum acoustic systems. Assuming clock cycle times of approximately $10^{-3}$ seconds and a lattice spacing of about 1 micrometer, we show that QRAM can accommodate up to $\mathcal{O}(10^7)$ logical qubits in 1 dimension, $\mathcal{O}(10^{15})$ to $\mathcal{O}(10^{20})$ in various 2D architectures, and $\mathcal{O}(10^{24})$ in 3 dimensions. We contend that this causality bound broadly applies to other quantum hardware systems. Our findings highlight the impact of fundamental quantum physics constraints on the long-term performance of quantum computing applications in data science and suggest potential quantum memory designs for performance enhancement.

We study Bayesian optimization (BO) in high-dimensional and non-stationary scenarios. Existing algorithms for such scenarios typically require extensive hyperparameter tuning, which limits their practical effectiveness. We propose a framework, called BALLET, which adaptively filters for a high-confidence region of interest (ROI) as a superlevel-set of a nonparametric probabilistic model such as a Gaussian process (GP). Our approach is easy to tune, and is able to focus on local region of the optimization space that can be tackled by existing BO methods. The key idea is to use two probabilistic models: a coarse GP to identify the ROI, and a localized GP for optimization within the ROI. We show theoretically that BALLET can efficiently shrink the search space, and can exhibit a tighter regret bound than standard BO without ROI filtering. We demonstrate empirically the effectiveness of BALLET on both synthetic and real-world optimization tasks.

In the smart grid of the future, accurate load forecasts on the level of individual clients can help to balance supply and demand locally and to prevent grid outages. While the number of monitored clients will increase with the ongoing smart meter rollout, the amount of data per client will always be limited. We evaluate whether a Transformer load forecasting model benefits from a transfer learning strategy, where a global univariate model is trained on the load time series from multiple clients. In experiments with two datasets containing load time series from several hundred clients, we find that the global training strategy is superior to the multivariate and local training strategies used in related work. On average, the global training strategy results in 21.8% and 12.8% lower forecasting errors than the two other strategies, measured across forecasting horizons from one day to one month into the future. A comparison to linear models, multi-layer perceptrons and LSTMs shows that Transformers are effective for load forecasting when they are trained with the global training strategy.

Short-term load forecasting (STLF) plays a significant role in the operation of electricity trading markets. Considering the growing concern of data privacy, federated learning (FL) is increasingly adopted to train STLF models for utility companies (UCs) in recent research. Inspiringly, in wholesale markets, as it is not realistic for power plants (PPs) to access UCs' data directly, FL is definitely a feasible solution of obtaining an accurate STLF model for PPs. However, due to FL's distributed nature and intense competition among UCs, defects increasingly occur and lead to poor performance of the STLF model, indicating that simply adopting FL is not enough. In this paper, we propose a DRL-assisted FL approach, DEfect-AwaRe federated soft actor-critic (DearFSAC), to robustly train an accurate STLF model for PPs to forecast precise short-term utility electricity demand. Firstly. we design a STLF model based on long short-term memory (LSTM) using just historical load data and time data. Furthermore, considering the uncertainty of defects occurrence, a deep reinforcement learning (DRL) algorithm is adopted to assist FL by alleviating model degradation caused by defects. In addition, for faster convergence of FL training, an auto-encoder is designed for both dimension reduction and quality evaluation of uploaded models. In the simulations, we validate our approach on real data of Helsinki's UCs in 2019. The results show that DearFSAC outperforms all the other approaches no matter if defects occur or not.

Despite rapid improvements in the performance of central processing unit (CPU), the calculation cost of simulating chemically reacting flow using CFD remains infeasible in many cases. The application of the convolutional neural networks (CNNs) specialized in image processing in flow field prediction has been studied, but the need to develop a neural netweork design fitted for CFD is recently emerged. In this study, a neural network model introducing the finite volume method (FVM) with a unique network architecture and physics-informed loss function was developed to accelerate CFD simulations. The developed network model, considering the nature of the CFD flow field where the identical governing equations are applied to all grids, can predict the future fields with only two previous fields unlike the CNNs requiring many field images (>10,000). The performance of this baseline model was evaluated using CFD time series data from non-reacting flow and reacting flow simulation; counterflow and hydrogen flame with 20 detailed chemistries. Consequently, we demonstrated that (1) the FVM-based network architecture provided improved accuracy of multistep time series prediction compared to the previous MLP model (2) the physic-informed loss function prevented non-physical overfitting problem and ultimately reduced the error in time series prediction (3) observing the calculated residuals in an unsupervised manner could indirectly estimate the network accuracy. Additionally, under the reacting flow dataset, the computational speed of this network model was measured to be about 10 times faster than that of the CFD solver.

We build a new class of generative algorithms capable of efficiently learning an arbitrary target distribution from possibly scarce, high-dimensional data and subsequently generate new samples. These generative algorithms are particle-based and are constructed as gradient flows of Lipschitz-regularized Kullback-Leibler or other $f$-divergences, where data from a source distribution can be stably transported as particles, towards the vicinity of the target distribution. As a highlighted result in data integration, we demonstrate that the proposed algorithms correctly transport gene expression data points with dimension exceeding 54K, while the sample size is typically only in the hundreds.