CFD acceleration for virtual nuclear reactors or digital twin technology is a primary goal in the nuclear industry. This study compares advanced convolutional neural network (CNN) architectures for accelerating unsteady computational fluid dynamics (CFD) simulations using small datasets based on a challenging natural convection flow dataset. The advanced architectures such as autoencoders, UNet, and ConvLSTM-UNet, were evaluated under identical conditions to determine their predictive accuracy and robustness in autoregressive time-series predictions. ConvLSTM-UNet consistently outperformed other models, particularly in difference value calculation, achieving lower maximum errors and stable residuals. However, error accumulation remains a challenge, limiting reliable predictions to approximately 10 timesteps. This highlights the need for enhanced strategies to improve long-term prediction stability. The novelty of this work lies in its fair comparison of state-of-the-art CNN models within the RePIT framework, demonstrating their potential for accelerating CFD simulations while identifying limitations under small data conditions. Future research will focus on exploring alternative models, such as graph neural networks and implicit neural representations. These efforts aim to develop a robust hybrid approach for long-term unsteady CFD acceleration, contributing to practical applications in virtual nuclear reactor.

Efficient and reliable probabilistic prediction of intraday electricity prices is essential to manage market uncertainties and support robust trading strategies. However, current methods often suffer from parameter inefficiencies, as they fail to fully exploit the potential of modeling interdependencies between bids and offers in the orderbook, requiring a large number of parameters for representation learning. Furthermore, these methods face the quantile crossing issue, where upper quantiles fall below the lower quantiles, resulting in unreliable probabilistic predictions. To address these two challenges, we propose an encoding method called OrderFusion and design a hierarchical multi-quantile head. The OrderFusion encodes the orderbook into a 2.5D representation, which is processed by a tailored jump cross-attention backbone to capture the interdependencies of bids and offers, enabling parameter-efficient learning. The head sets the median quantile as an anchor and predicts multiple quantiles hierarchically, ensuring reliability by enforcing monotonicity between quantiles through non-negative functions. Extensive experiments and ablation studies are conducted on four price indices: 60-min ID3, 60-min ID1, 15-min ID3, and 15-min ID1 using the German orderbook over three years to ensure a fair evaluation. The results confirm that our design choices improve overall performance, offering a parameter-efficient and reliable solution for probabilistic intraday price prediction.

Implicit neural representations (INRs) exhibit growing promise in addressing Earth representation challenges, ranging from emissions monitoring to climate modeling. However, existing methods disproportionately prioritize global average performance, whereas practitioners require fine-grained insights to understand biases and variations in these models. To bridge this gap, we introduce FAIR-Earth: a first-of-its-kind dataset explicitly crafted to examine and challenge inequities in Earth representations. FAIR-Earth comprises various high-resolution Earth signals and uniquely aggregates extensive metadata along stratifications like landmass size and population density to assess the fairness of models. Evaluating state-of-the-art INRs across the various modalities of FAIR-Earth, we uncover striking performance disparities. Certain subgroups, especially those associated with high-frequency signals (e.g., islands, coastlines), are consistently poorly modeled by existing methods. In response, we propose spherical wavelet encodings, building on previous spatial encoding research. Leveraging the multi-resolution capabilities of wavelets, our encodings yield consistent performance over various scales and locations, offering more accurate and robust representations of the biased subgroups. These open-source contributions represent a crucial step towards the equitable assessment and deployment of Earth INRs.

Recent advancements in AI have revolutionized property prediction in materials science and accelerating material discovery. Graph neural networks (GNNs) stand out due to their ability to represent crystal structures as graphs, effectively capturing local interactions and delivering superior predictions. However, these methods often lose critical global information, such as crystal systems and repetitive unit connectivity. To address this, we propose CAST, a cross-attention-based multimodal fusion model that integrates graph and text modalities to preserve essential material information. CAST combines node- and token-level features using cross-attention mechanisms, surpassing previous approaches reliant on material-level embeddings like graph mean-pooling or [CLS] tokens. A masked node prediction pretraining strategy further enhances atomic-level information integration. Our method achieved up to 22.9\% improvement in property prediction across four crystal properties including band gap compared to methods like CrysMMNet and MultiMat. Pretraining was key to aligning node and text embeddings, with attention maps confirming its effectiveness in capturing relationships between nodes and tokens. This study highlights the potential of multimodal learning in materials science, paving the way for more robust predictive models that incorporate both local and global information.

Spiking Neural Networks (SNNs) are valued for their ability to process spatio-temporal information efficiently, offering biological plausibility, low energy consumption, and compatibility with neuromorphic hardware. However, the commonly used Leaky Integrate-and-Fire (LIF) model overlooks neuron heterogeneity and independently processes spatial and temporal information, limiting the expressive power of SNNs. In this paper, we propose the Dual Adaptive Leaky Integrate-and-Fire (DA-LIF) model, which introduces spatial and temporal tuning with independently learnable decays. Evaluations on both static (CIFAR10/100, ImageNet) and neuromorphic datasets (CIFAR10-DVS, DVS128 Gesture) demonstrate superior accuracy with fewer timesteps compared to state-of-the-art methods. Importantly, DA-LIF achieves these improvements with minimal additional parameters, maintaining low energy consumption. Extensive ablation studies further highlight the robustness and effectiveness of the DA-LIF model.

Machine learning (ML) is increasingly vital for smart-grid research, yet restricted access to realistic, diverse data - often due to privacy concerns - slows progress and fuels doubts within the energy sector about adopting ML-based strategies. We propose integrating Large Language Models (LLMs) in energy modeling to generate realistic, culturally sensitive, and behavior-specific data for household energy usage across diverse geographies. In this study, we employ and compare five different LLMs to systematically produce family structures, weather patterns, and daily consumption profiles for households in six distinct countries. A four-stage methodology synthesizes contextual daily data, including culturally nuanced activities, realistic weather ranges, HVAC operations, and distinct `energy signatures' that capture unique consumption footprints. Additionally, we explore an alternative strategy where external weather datasets can be directly integrated, bypassing intermediate weather modeling stages while ensuring physically consistent data inputs. The resulting dataset provides insights into how cultural, climatic, and behavioral factors converge to shape carbon emissions, offering a cost-effective avenue for scenario-based energy optimization. This approach underscores how prompt engineering, combined with knowledge distillation, can advance sustainable energy research and climate mitigation efforts. Source code is available at https://github.com/Singularity-AI-Lab/LLM-Energy-Knowledge-Distillation .

Solving mixed-integer optimization problems with embedded neural networks with ReLU activation functions is challenging. Big-M coefficients that arise in relaxing binary decisions related to these functions grow exponentially with the number of layers. We survey and propose different approaches to analyze and improve the run time behavior of mixed-integer programming solvers in this context. Among them are clipped variants and regularization techniques applied during training as well as optimization-based bound tightening and a novel scaling for given ReLU networks. We numerically compare these approaches for three benchmark problems from the literature. We use the number of linear regions, the percentage of stable neurons, and overall computational effort as indicators. As a major takeaway we observe and quantify a trade-off between the often desired redundancy of neural network models versus the computational costs for solving related optimization problems.

Universal Machine Learning Interactomic Potentials (MLIPs) enable accelerated simulations for materials discovery. However, current research efforts fail to impactfully utilize MLIPs due to: 1. Overreliance on Density Functional Theory (DFT) for MLIP training data creation; 2. MLIPs' inability to reliably and accurately perform large-scale molecular dynamics (MD) simulations for diverse materials; 3. Limited understanding of MLIPs' underlying capabilities. To address these shortcomings, we aargue that MLIP research efforts should prioritize: 1. Employing more accurate simulation methods for large-scale MLIP training data creation (e.g. Coupled Cluster Theory) that cover a wide range of materials design spaces; 2. Creating MLIP metrology tools that leverage large-scale benchmarking, visualization, and interpretability analyses to provide a deeper understanding of MLIPs' inner workings; 3. Developing computationally efficient MLIPs to execute MD simulations that accurately model a broad set of materials properties. Together, these interdisciplinary research directions can help further the real-world application of MLIPs to accurately model complex materials at device scale.

With the rapid development of next-generation Internet of Things (NG-IoT) networks, the increasing number of connected devices has led to a surge in power consumption. This rise in energy demand poses significant challenges to resource availability and raises sustainability concerns for large-scale IoT deployments. Efficient energy utilization in communication networks, particularly for power-constrained IoT devices, has thus become a critical area of research. In this paper, we deployed flying LoRa gateways (GWs) mounted on unmanned aerial vehicles (UAVs) to collect data from LoRa end devices (EDs) and transmit it to a central server. Our primary objective is to maximize the global system energy efficiency (EE) of wireless LoRa networks by joint optimization of transmission power (TP), spreading factor (SF), bandwidth (W), and ED association. To solve this challenging problem, we model the problem as a partially observable Markov decision process (POMDP), where each flying LoRa GW acts as a learning agent using a cooperative Multi-Agent Reinforcement Learning (MARL) approach under centralized training and decentralized execution (CTDE). Simulation results demonstrate that our proposed method, based on the multi-agent proximal policy optimization (MAPPO) algorithm, significantly improves the global system EE and surpasses the conventional MARL schemes.

In this paper, we address the task of characterizing the chemical composition of planetary surfaces using convolutional neural networks (CNNs). Specifically, we seek to predict the multi-oxide weights of rock samples based on spectroscopic data collected under Martian conditions. We frame this problem as a multi-target regression task and propose a novel regularization method based on f-divergence. The f-divergence regularization is designed to constrain the distributional discrepancy between predictions and noisy targets. This regularizer serves a dual purpose: on the one hand, it mitigates overfitting by enforcing a constraint on the distributional difference between predictions and noisy targets. On the other hand, it acts as an auxiliary loss function, penalizing the neural network when the divergence between the predicted and target distributions becomes too large. To enable backpropagation during neural network training, we develop a differentiable f-divergence and incorporate it into the f-divergence regularization, making the network training feasible. We conduct experiments using spectra collected in a Mars-like environment by the remote-sensing instruments aboard the Curiosity and Perseverance rovers. Experimental results on multi-oxide weight prediction demonstrate that the proposed $f$-divergence regularization performs better than or comparable to standard regularization methods including $L_1$, $L_2$, and dropout. Notably, combining the $f$-divergence regularization with these standard regularization further enhances performance, outperforming each regularization method used independently.