Recent SO(3)-equivariant models embedded a molecule as a set of single atoms fixed in the three-dimensional space, which is analogous to a ball-and-stick view. This perspective provides a concise view of atom arrangements, however, the surrounding electron density cannot be represented and its polarization effects may be underestimated. To overcome this limitation, we propose \textit{Neural Polarization}, a novel method extending equivariant network by embedding each atom as a pair of fixed and moving points. Motivated by density functional theory, Neural Polarization represents molecules as a space-filling view which includes an electron density, in contrast with a ball-and-stick view. Neural Polarization can flexibly be applied to most type of existing equivariant models. We showed that Neural Polarization can improve prediction performances of existing models over a wide range of targets. Finally, we verified that our method can improve the expressiveness and equivariance in terms of mathematical aspects.

The main challenge of large-scale numerical simulation of radiation transport is the high memory and computation time requirements of discretization methods for kinetic equations. In this work, we derive and investigate a neural network-based approximation to the entropy closure method to accurately compute the solution of the multi-dimensional moment system with a low memory footprint and competitive computational time. We extend methods developed for the standard entropy-based closure to the context of regularized entropy-based closures. The main idea is to interpret structure-preserving neural network approximations of the regularized entropy closure as a two-stage approximation to the original entropy closure. We conduct a numerical analysis of this approximation and investigate optimal parameter choices. Our numerical experiments demonstrate that the method has a much lower memory footprint than traditional methods with competitive computation times and simulation accuracy.

In this research, we propose the first approach for integrating the Kolmogorov-Arnold Network (KAN) with various pre-trained Convolutional Neural Network (CNN) models for remote sensing (RS) scene classification tasks using the EuroSAT dataset. Our novel methodology, named KCN, aims to replace traditional Multi-Layer Perceptrons (MLPs) with KAN to enhance classification performance. We employed multiple CNN-based models, including VGG16, MobileNetV2, EfficientNet, ConvNeXt, ResNet101, and Vision Transformer (ViT), and evaluated their performance when paired with KAN. Our experiments demonstrated that KAN achieved high accuracy with fewer training epochs and parameters. Specifically, ConvNeXt paired with KAN showed the best performance, achieving 94% accuracy in the first epoch, which increased to 96% and remained consistent across subsequent epochs. The results indicated that KAN and MLP both achieved similar accuracy, with KAN performing slightly better in later epochs. By utilizing the EuroSAT dataset, we provided a robust testbed to investigate whether KAN is suitable for remote sensing classification tasks. Given that KAN is a novel algorithm, there is substantial capacity for further development and optimization, suggesting that KCN offers a promising alternative for efficient image analysis in the RS field.

Short-term industrial enterprises power system forecasting is an important issue for both load control and machine protection. Scientists focus on load forecasting but ignore other valuable electric-meters which should provide guidance of power system protection. We propose a new framework, multi-variable adversarial time-series forecasting model, which regularizes Long Short-term Memory (LSTM) models via an adversarial process. The novel model forecasts all variables (may in different type, such as continue variables, category variables, etc.) in power system at the same time and helps trade-off process between forecasting accuracy of single variable and variable-variable relations. Experiments demonstrate the potential of the framework through qualitative and quantitative evaluation of the generated samples. The predict results of electricity consumption of industrial enterprises by multi-variable adversarial time-series forecasting model show that the proposed approach is able to achieve better prediction accuracy. We also applied this model to real industrial enterprises power system data we gathered from several large industrial enterprises via advanced power monitors, and got impressed forecasting results.

This paper studies the uncertainty set estimation of system parameters of linear dynamical systems with bounded disturbances, which is motivated by robust (adaptive) constrained control. Departing from the confidence bounds of least square estimation from the machine-learning literature, this paper focuses on a method commonly used in (robust constrained) control literature: set membership estimation (SME). SME tends to enjoy better empirical performance than LSE's confidence bounds when the system disturbances are bounded. However, the theoretical guarantees of SME are not fully addressed even for i.i.d. bounded disturbances. In the literature, SME's convergence has been proved for general convex supports of the disturbances, but SME's convergence rate assumes a special type of disturbance support: $l_\infty$ ball. The main contribution of this paper is relaxing the assumption on the disturbance support and establishing the convergence rates of SME for general convex supports, which closes the gap on the applicability of the convergence and convergence rates results. Numerical experiments on SME and LSE's confidence bounds are also provided for different disturbance supports.

OpenAI, the developer of artificial intelligence chatbot ChatGPT, released a report on Thursday saying that a group based in China had used its technology for social media posts and other activities to attempt to influence public opinion on treated water released from the crippled Fukushima No. 1 nuclear power plant. "A few articles generated in late 2023 in English, Japanese, Chinese, Korean and Russian accused Japan of polluting Pacific waters with the discharge from the Fukushima nuclear plant -- a long-running theme of Chinese IO (influence operations)," it said. China and Japan have been at odds over the discharge of treated water from the plant into the Pacific Ocean that began last August, with Beijing imposing a ban on seafood imports from Japan following multiple releases of the water.

This paper presents a novel approach to improving autonomous vehicle control in environments lacking clear road markings by integrating a diffusion-based motion predictor within an Active Inference Framework (AIF). Using a simulated parking lot environment as a parallel to unmarked roads, we develop and test our model to predict and guide vehicle movements effectively. The diffusion-based motion predictor forecasts vehicle actions by leveraging probabilistic dynamics, while AIF aids in decision-making under uncertainty. Unlike traditional methods such as Model Predictive Control (MPC) and Reinforcement Learning (RL), our approach reduces computational demands and requires less extensive training, enhancing navigation safety and efficiency. Our results demonstrate the model's capability to navigate complex scenarios, marking significant progress in autonomous driving technology.

This article presents the Sorting Composite Quantile Regression Neural Network (SCQRNN), an advanced quantile regression model designed to prevent quantile crossing and enhance computational efficiency. Integrating ad hoc sorting in training, the SCQRNN ensures non-intersecting quantiles, boosting model reliability and interpretability. We demonstrate that the SCQRNN not only prevents quantile crossing and reduces computational complexity but also achieves faster convergence than traditional models. This advancement meets the requirements of high-performance computing for sustainable, accurate computation. In organic computing, the SCQRNN enhances self-aware systems with predictive uncertainties, enriching applications across finance, meteorology, climate science, and engineering.

Creation of nanomaterials with specific morphology remains a complex experimental process, even though there is a growing demand for these materials in various industry sectors. This study explores the potential of AI to predict the morphology of nanoparticles within the data availability constraints. For that, we first generated a new multi-modal dataset that is double the size of analogous studies. Then, we systematically evaluated performance of classical machine learning and large language models in prediction of nanomaterial shapes and sizes. Finally, we prototyped a text-to-image system, discussed the obtained empirical results, as well as the limitations and promises of existing approaches.

Recent years have witnessed increasing interest in optimization proxies, i.e., machine learning models that approximate the input-output mapping of parametric optimization problems and return near-optimal feasible solutions. Following recent work by (Nellikkath & Chatzivasileiadis, 2021), this paper reconsiders the optimality verification problem for optimization proxies, i.e., the determination of the worst-case optimality gap over the instance distribution. The paper proposes a compact formulation for optimality verification and a gradient-based primal heuristic that brings substantial computational benefits to the original formulation. The compact formulation is also more general and applies to non-convex optimization problems. The benefits of the compact formulation are demonstrated on large-scale DC Optimal Power Flow and knapsack problems.