Advances in deep learning have greatly improved structure prediction of molecules. However, many macroscopic observations that are important for real-world applications are not functions of a single molecular structure, but rather determined from the equilibrium distribution of structures. Traditional methods for obtaining these distributions, such as molecular dynamics simulation, are computationally expensive and often intractable. In this paper, we introduce a novel deep learning framework, called Distributional Graphormer (DiG), in an attempt to predict the equilibrium distribution of molecular systems. Inspired by the annealing process in thermodynamics, DiG employs deep neural networks to transform a simple distribution towards the equilibrium distribution, conditioned on a descriptor of a molecular system, such as a chemical graph or a protein sequence. This framework enables efficient generation of diverse conformations and provides estimations of state densities. We demonstrate the performance of DiG on several molecular tasks, including protein conformation sampling, ligand structure sampling, catalyst-adsorbate sampling, and property-guided structure generation. DiG presents a significant advancement in methodology for statistically understanding molecular systems, opening up new research opportunities in molecular science.

Accurate trajectory prediction of nearby vehicles is crucial for the safe motion planning of automated vehicles in dynamic driving scenarios such as highway merging. Existing methods cannot initiate prediction for a vehicle unless observed for a fixed duration of two or more seconds. This prevents a fast reaction by the ego vehicle to vehicles that enter its perception range, thus creating safety concerns. Therefore, this paper proposes a novel transformer-based trajectory prediction approach, specifically trained to handle any observation length larger than one frame. We perform a comprehensive evaluation of the proposed method using two large-scale highway trajectory datasets, namely the highD and exiD. In addition, we study the impact of the proposed prediction approach on motion planning and control tasks using extensive merging scenarios from the exiD dataset. To the best of our knowledge, this marks the first instance where such a large-scale highway merging dataset has been employed for this purpose. The results demonstrate that the prediction model achieves state-of-the-art performance on highD dataset and maintains lower prediction error w.r.t. the constant velocity across all observation lengths in exiD. Moreover, it significantly enhances safety, comfort, and efficiency in dense traffic scenarios, as compared to the constant velocity model.

Existing approaches for improving generalization in deep reinforcement learning (RL) have mostly focused on representation learning, neglecting RL-specific aspects such as exploration. We hypothesize that the agent's exploration strategy plays a key role in its ability to generalize to new environments. Through a series of experiments in a tabular contextual MDP, we show that exploration is helpful not only for efficiently finding the optimal policy for the training environments but also for acquiring knowledge that helps decision making in unseen environments. Based on these observations, we propose EDE: Exploration via Distributional Ensemble, a method that encourages exploration of states with high epistemic uncertainty through an ensemble of Q-value distributions. Our algorithm is the first value-based approach to achieve state-of-the-art on both Procgen and Crafter, two benchmarks for generalization in RL with high-dimensional observations. The open-sourced implementation can be found at https://github.com/facebookresearch/ede .

AI and machine learning based approaches are becoming ubiquitous in almost all engineering fields. Control engineering cannot escape this trend. In this paper, we explore how AI tools can be useful in control applications. The core tool we focus on is automatic differentiation. Two immediate applications are linearization of system dynamics for local stability analysis or for state estimation using Kalman filters. We also explore other usages such as conversion of differential algebraic equations to ordinary differential equations for control design. In addition, we explore the use of machine learning models for global parameterizations of state vectors and control inputs in model predictive control applications. For each considered use case, we give examples and results.

Smart buildings are increasingly using Internet of Things (IoT)-based wireless sensing systems to reduce their energy consumption and environmental impact. As a result of their compact size and ability to sense, measure, and compute all electrical properties, Internet of Things devices have become increasingly important in our society. A major contribution of this study is the development of a comprehensive IoT-based framework for smart city energy management, incorporating multiple components of IoT architecture and framework. An IoT framework for intelligent energy management applications that employ intelligent analysis is an essential system component that collects and stores information. Additionally, it serves as a platform for the development of applications by other companies. Furthermore, we have studied intelligent energy management solutions based on intelligent mechanisms. The depletion of energy resources and the increase in energy demand have led to an increase in energy consumption and building maintenance. The data collected is used to monitor, control, and enhance the efficiency of the system.

Demand-side management now encompasses more residential loads. To efficiently apply demand response strategies, it's essential to periodically observe the contribution of various domestic appliances to total energy consumption. Non-intrusive load monitoring (NILM), also known as load disaggregation, is a method for decomposing the total energy consumption profile into individual appliance load profiles within the household. It has multiple applications in demand-side management, energy consumption monitoring, and analysis. Various methods, including machine learning and deep learning, have been used to implement and improve NILM algorithms. This paper reviews some recent NILM methods based on deep learning and introduces the most accurate methods for residential loads. It summarizes public databases for NILM evaluation and compares methods using standard performance metrics.

Power quality (PQ) events are recorded by PQ meters whenever anomalous events are detected on the power grid. Using neural networks with machine learning can aid in accurately classifying the recorded waveforms and help power system engineers diagnose and rectify the root causes of problems. However, many of the waveforms captured during a disturbance in the power system need to be labeled for supervised learning, leaving a large number of data recordings for engineers to process manually or go unseen. This paper presents an autoencoder and K-means clustering-based unsupervised technique that can be used to cluster PQ events into categories like sag, interruption, transients, normal, and harmonic distortion to enable filtering of anomalous waveforms from recurring or normal waveforms. The method is demonstrated using three-phase, field-obtained voltage waveforms recorded in a distribution grid. First, a convolutional autoencoder compresses the input signals into a set of lower feature dimensions which, after further processing, is passed to the K-means algorithm to identify data clusters. Using a small, labeled dataset, numerical labels are then assigned to events based on a cosine similarity analysis. Finally, the study analyzes the clusters using the t-distributed stochastic neighbor embedding (t-SNE) visualization tool, demonstrating that the technique can help investigate a large number of captured events in a quick manner.

Spherical CNNs generalize CNNs to functions on the sphere, by using spherical convolutions as the main linear operation. The most accurate and efficient way to compute spherical convolutions is in the spectral domain (via the convolution theorem), which is still costlier than the usual planar convolutions. For this reason, applications of spherical CNNs have so far been limited to small problems that can be approached with low model capacity. In this work, we show how spherical CNNs can be scaled for much larger problems. To achieve this, we make critical improvements including novel variants of common model components, an implementation of core operations to exploit hardware accelerator characteristics, and application-specific input representations that exploit the properties of our model. Experiments show our larger spherical CNNs reach state-of-the-art on several targets of the QM9 molecular benchmark, which was previously dominated by equivariant graph neural networks, and achieve competitive performance on multiple weather forecasting tasks. Our code is available at https://github.com/google-research/spherical-cnn.

In the last few decades, solar panel cleaning robots (SPCR) have been widely used for sanitizing photovoltaic (PV) panels as an effective solution for ensuring PV efficiency. However, the dynamic load generated by the SPCR during operation might have a negative impact on PV panels. To reduce these effects, this paper presents the utilization of ANSYS software to simulate multiple scenarios involving the impact of SPCR on PV panels. The simulation scenarios provided in the paper are derived from the typical movements of SPCR observed during practical operations. The simulation results show the deformation process of PV panels, and a second-order polynomial is established to describe the deformed amplitude along the centerline of PV panels. This second-order polynomial contributes to the design process of a damper system for SPCR aiming to reduce the influence of SPCR on PV panels. Moreover, the experiments are conducted to examine the correlation between the results of the simulation and the experiment.

Trajectory optimization of a robot manipulator consists of both optimization of the robot movement as well as optimization of the robot end-effector path. This paper aims to find optimum movement parameters including movement type, speed, and acceleration to minimize robot energy. Trajectory optimization by minimizing the energy would increase the longevity of robotic manipulators. We utilized the particle swarm optimization method to find the movement parameters leading to minimum energy consumption. The effectiveness of the proposed method is demonstrated on different trajectories. Experimental results show that 49% efficiency was obtained using a UR5 robotic arm.