Neural network-based variational Monte Carlo (NN-VMC) has emerged as a promising cutting-edge technique of ab initio quantum chemistry. However, the high computational cost of existing approaches hinders their applications in realistic chemistry problems. Here, we report the development of a new NN-VMC method that achieves a remarkable speed-up by more than one order of magnitude, thereby greatly extending the applicability of NN-VMC to larger systems. Our key design is a novel computational framework named Forward Laplacian, which computes the Laplacian associated with neural networks, the bottleneck of NN-VMC, through an efficient forward propagation process. We then demonstrate that Forward Laplacian is not only versatile but also facilitates more developments of acceleration methods across various aspects, including optimization for sparse derivative matrix and efficient neural network design. Empirically, our approach enables NN-VMC to investigate a broader range of atoms, molecules and chemical reactions for the first time, providing valuable references to other ab initio methods. The results demonstrate a great potential in applying deep learning methods to solve general quantum mechanical problems.

We present a neural network approach to compute stream functions, which are scalar functions with gradients orthogonal to a given vector field. As a result, isosurfaces of the stream function extract stream surfaces, which can be visualized to analyze flow features. Our approach takes a vector field as input and trains an implicit neural representation to learn a stream function for that vector field. The network learns to map input coordinates to a stream function value by minimizing the inner product of the gradient of the neural network's output and the vector field. Since stream function solutions may not be unique, we give optional constraints for the network to learn particular stream functions of interest. Specifically, we introduce regularizing loss functions that can optionally be used to generate stream function solutions whose stream surfaces follow the flow field's curvature, or that can learn a stream function that includes a stream surface passing through a seeding rake. We also discuss considerations for properly visualizing the trained implicit network and extracting artifact-free surfaces. We compare our results with other implicit solutions and present qualitative and quantitative results for several synthetic and simulated vector fields.

High spatial resolution wind data are essential for a wide range of applications in climate, oceanographic and meteorological studies. Large-scale spatial interpolation or downscaling of bivariate wind fields having velocity in two dimensions is a challenging task because wind data tend to be non-Gaussian with high spatial variability and heterogeneity. In spatial statistics, cokriging is commonly used for predicting bivariate spatial fields. However, the cokriging predictor is not optimal except for Gaussian processes. Additionally, cokriging is computationally prohibitive for large datasets. In this paper, we propose a method, called bivariate DeepKriging, which is a spatially dependent deep neural network (DNN) with an embedding layer constructed by spatial radial basis functions for bivariate spatial data prediction. We then develop a distribution-free uncertainty quantification method based on bootstrap and ensemble DNN. Our proposed approach outperforms the traditional cokriging predictor with commonly used covariance functions, such as the linear model of co-regionalization and flexible bivariate Mat\'ern covariance. We demonstrate the computational efficiency and scalability of the proposed DNN model, with computations that are, on average, 20 times faster than those of conventional techniques. We apply the bivariate DeepKriging method to the wind data over the Middle East region at 506,771 locations. The prediction performance of the proposed method is superior over the cokriging predictors and dramatically reduces computation time.

Recent years have seen a phenomenal rise in performance and applications of transformer neural networks. The family of transformer networks, including Bidirectional Encoder Representations from Transformer (BERT), Generative Pretrained Transformer (GPT) and Vision Transformer (ViT), have shown their effectiveness across Natural Language Processing (NLP) and Computer Vision (CV) domains. Transformer-based networks such as ChatGPT have impacted the lives of common men. However, the quest for high predictive performance has led to an exponential increase in transformers' memory and compute footprint. Researchers have proposed techniques to optimize transformer inference at all levels of abstraction. This paper presents a comprehensive survey of techniques for optimizing the inference phase of transformer networks. We survey techniques such as knowledge distillation, pruning, quantization, neural architecture search and lightweight network design at the algorithmic level. We further review hardware-level optimization techniques and the design of novel hardware accelerators for transformers. We summarize the quantitative results on the number of parameters/FLOPs and accuracy of several models/techniques to showcase the tradeoff exercised by them. We also outline future directions in this rapidly evolving field of research. We believe that this survey will educate both novice and seasoned researchers and also spark a plethora of research efforts in this field.

Energy efficiency and reliability have long been crucial factors for ensuring cost-effective and safe missions in autonomous systems computers. With the rapid evolution of industries such as space robotics and advanced air mobility, the demand for these low size, weight, and power (SWaP) computers has grown significantly. This study focuses on introducing an estimation framework based on spike coding theories and spiking neural networks (SNN), leveraging the efficiency and scalability of neuromorphic computers. Therefore, we propose an SNN-based Kalman filter (KF), a fundamental and widely adopted optimal strategy for well-defined linear systems. Furthermore, based on the modified sliding innovation filter (MSIF) we present a robust strategy called SNN-MSIF. Notably, the weight matrices of the networks are designed according to the system model, eliminating the need for learning. To evaluate the effectiveness of the proposed strategies, we compare them to their algorithmic counterparts, namely the KF and the MSIF, using Monte Carlo simulations. Additionally, we assess the robustness of SNN-MSIF by comparing it to SNN-KF in the presence of modeling uncertainties and neuron loss. Our results demonstrate the applicability of the proposed methods and highlight the superior performance of SNN-MSIF in terms of accuracy and robustness. Furthermore, the spiking pattern observed from the networks serves as evidence of the energy efficiency achieved by the proposed methods, as they exhibited an impressive reduction of approximately 97 percent in emitted spikes compared to possible spikes.

Existing traffic signal control systems rely on oversimplified rule-based methods, and even RL-based methods are often suboptimal and unstable. To address this, we propose a cooperative multi-objective architecture called Multi-Objective Multi-Agent Deep Deterministic Policy Gradient (MOMA-DDPG), which estimates multiple reward terms for traffic signal control optimization using age-decaying weights. Our approach involves two types of agents: one focuses on optimizing local traffic at each intersection, while the other aims to optimize global traffic throughput. We evaluate our method using real-world traffic data collected from an Asian country's traffic cameras. Despite the inclusion of a global agent, our solution remains decentralized as this agent is no longer necessary during the inference stage. Our results demonstrate the effectiveness of MOMA-DDPG, outperforming state-of-the-art methods across all performance metrics. Additionally, our proposed system minimizes both waiting time and carbon emissions. Notably, this paper is the first to link carbon emissions and global agents in traffic signal control.

Deep learning (DL) models have emerged as a promising solution for the Internet of Things (IoT). However, due to their computational complexity, DL models consume significant amounts of energy, which can rapidly drain the battery and compromise the performance of IoT devices. For sustainable operation, we consider an edge device with a rechargeable battery and energy harvesting (EH) capabilities. In addition to the stochastic nature of the ambient energy source, the harvesting rate is often insufficient to meet the inference energy requirements, leading to drastic performance degradation in energy-agnostic devices. To mitigate this problem, we propose energy-adaptive dynamic early exiting (EE) to enable efficient and accurate inference in an EH edge intelligence system. Our approach derives an energy-aware EE policy that determines the optimal amount of computational processing on a per-sample basis. The proposed policy balances the energy consumption to match the limited incoming energy and achieves continuous availability. Numerical results show that accuracy and service rate are improved up to 25% and 35%, respectively, in comparison with an energy-agnostic policy.

Discovering the governing equations of evolving systems from available observations is essential and challenging. In this paper, we consider a new scenario: discovering governing equations from streaming data. Current methods struggle to discover governing differential equations with considering measurements as a whole, leading to failure to handle this task. We propose an online modeling method capable of handling samples one by one sequentially by modeling streaming data instead of processing the entire dataset. The proposed method performs well in discovering ordinary differential equations (ODEs) and partial differential equations (PDEs) from streaming data. Evolving systems are changing over time, which invariably changes with system status. Thus, finding the exact change points is critical. The measurement generated from a changed system is distributed dissimilarly to before; hence, the difference can be identified by the proposed method. Our proposal is competitive in identifying the change points and discovering governing differential equations in three hybrid systems and two switching linear systems.

On-orbit close proximity operations involve robotic spacecraft maneuvering and making decisions for a growing number of mission scenarios demanding autonomy, including on-orbit assembly, repair, and astronaut assistance. Of these scenarios, on-orbit assembly is an enabling technology that will allow large space structures to be built in-situ, using smaller building block modules. However, robotic on-orbit assembly involves a number of technical hurdles such as changing system models. For instance, grappled modules moved by a free-flying "assembler" robot can cause significant shifts in system inertial properties, which has cascading impacts on motion planning and control portions of the autonomy stack. Further, on-orbit assembly and other scenarios require collision-avoiding motion planning, particularly when operating in a "construction site" scenario of multiple assembler robots and structures. These complicating factors, relevant to many autonomous microgravity robotics use cases, are tackled in the ReSWARM flight experiments as a set of tests on the International Space Station using NASA's Astrobee robots. RElative Satellite sWarming and Robotic Maneuvering, or ReSWARM, demonstrates multiple key technologies for close proximity operations and on-orbit assembly: (1) global long-horizon planning, accomplished using offline and online sampling-based planner options that consider the system dynamics; (2) on-orbit reconfiguration model learning, using the recently-proposed RATTLE information-aware planning framework; and (3) robust control tools to provide low-level control robustness using current system knowledge. These approaches are detailed individually and in an "on-orbit assembly scenario" of multi-waypoint tracking on-orbit. Additionally, detail is provided discussing the practicalities of hardware implementation and unique aspects of working with Astrobee in microgravity.

Reinforcement learning (RL) is the problem of an agent learning how to map states to actions in order to maximize the reward over time in an unknown environment. It has received significant attention in the past decades, and the key challenge is in balancing the trade-off between exploration and exploitation (Sutton and Barto 2018). The common model for RL is a Markov Decision Process (MDP), which provides a mathematical framework for modeling sequential decision making problems under uncertainty. Most of the current studies on RL focus on developing algorithms and analysis for discrete-time MDPs. In contrast, less attention has been paid to continuous-time MDPs. However, there are many real-world applications where one needs to consider continuous-time MDPs. Examples include control of queueing systems, control of infectious diseases, preventive maintenance and high frequency trading; see, e.g., Guo and Hernández-Lerma (2009), Piunovskiy and Zhang (2020), Chapter 11 of Puterman (2014) and the references therein. One may propose discretizing time upfront to turn a continuous-time MDP into a discrete-time one and then apply the existing results and algorithms. However, it is well known in the RL community that this approach is very sensitive to time discretization and may perform poorly with small time steps; see e.g.