pwc-archive/papers-with-abstracts huggingface dataset:
Joint Semantic Transmission and Resource Allocation for Intelligent Computation Task Offloading in MEC Systems
Authors: Yuanpeng Zheng, Tiankui Zhang, Xidong Mu, Yuanwei Liu, Rong Huang
Date: 2025-03-11 00:00:00
Tasks: Edge-computing

Mobile edge computing (MEC) enables the provision of high-reliability and low-latency applications by offering computation and storage resources in close proximity to end-users. Different from traditional computation task offloading in MEC systems, the large data volume and complex task computation of artificial intelligence involved intelligent computation task offloading have increased greatly. To address this challenge, we propose a MEC system for multiple base stations and multiple terminals, which exploits semantic transmission and early exit of inference. Based on this, we investigate a joint semantic transmission and resource allocation problem for maximizing system reward combined with analysis of semantic transmission and intelligent computation process. To solve the formulated problem, we decompose it into communication resource allocation subproblem, semantic transmission subproblem, and computation capacity allocation subproblem. Then, we use 3D matching and convex optimization method to solve subproblems based on the block coordinate descent (BCD) framework. The optimized feasible solutions are derived from an efficient BCD based joint semantic transmission and resource allocation algorithm in MEC systems. Our simulation demonstrates that: 1) The proposed algorithm significantly improves the delay performance for MEC systems compared with benchmarks; 2) The design of transmission mode and early exit of inference greatly increases system reward during offloading; and 3) Our proposed system achieves efficient utilization of resources from the perspective of system reward in the intelligent scenario.
A Survey of Challenges and Sensing Technologies in Autonomous Retail Systems
Authors: Shimmy Rukundo, David Wang, Front Wongnonthawitthaya, Youssouf Sidibé, Minsik Kim, Emily Su, Jiale Zhang
Date: 2025-03-11 00:00:00

Autonomous stores leverage advanced sensing technologies to enable cashier-less shopping, real-time inventory tracking, and seamless customer interactions. However, these systems face significant challenges, including occlusion in vision-based tracking, scalability of sensor deployment, theft prevention, and real-time data processing. To address these issues, researchers have explored multi-modal sensing approaches, integrating computer vision, RFID, weight sensing, vibration-based detection, and LiDAR to enhance accuracy and efficiency. This survey provides a comprehensive review of sensing technologies used in autonomous retail environments, highlighting their strengths, limitations, and integration strategies. We categorize existing solutions across inventory tracking, environmental monitoring, people-tracking, and theft detection, discussing key challenges and emerging trends. Finally, we outline future directions for scalable, cost-efficient, and privacy-conscious autonomous store systems.
Decentralized Integration of Grid Edge Resources into Wholesale Electricity Markets via Mean-field Games
Authors: Chen Feng, Andrew L. Liu
Date: 2025-03-11 00:00:00

Grid edge resources refer to distributed energy resources (DERs) located on the consumer side of the electrical grid, controlled by consumers rather than utility companies. Integrating DERs with real-time electricity pricing can better align distributed supply with system demand, improving grid efficiency and reliability. However, DER owners, known as prosumers, often lack the expertise and resources to directly participate in wholesale energy markets, limiting their ability to fully realize the economic potential of their assets. Meanwhile, as DER adoption grows, the number of prosumers participating in the energy system is expected to increase significantly, creating additional challenges in coordination and market participation. To address these challenges, we propose a mean-field game framework that enables prosumers to autonomously learn optimal decision policies based on dynamic market prices and their variable solar generation. Our framework is designed to accommodate heterogeneous agents and demonstrates the existence of a mean-field equilibrium (MFE) in a wholesale energy market with many prosumers. Additionally, we introduce an algorithm that automates prosumers' resource control, facilitating real-time decision-making for energy storage management. Numerical experiments suggest that our approach converges towards an MFE and effectively reduces peak loads and price volatility, especially during periods of external demand or supply shocks. This study highlights the potential of a fully decentralized approach to integrating DERs into wholesale markets while improving market efficiency.
Adaptive Control with Rate-Limited Integral Action for Systems with Matched, Time-Varying Uncertainties
Authors: Ying-Chun Chen, Craig Woolsey
Date: 2025-03-11 00:00:00

This paper considers the problem of controlling a piecewise continuously differentiable system subject to time-varying uncertainties. The uncertainties are decomposed into a time-invariant, linearly-parameterized portion and a time-varying unstructured portion. The former is addressed using conventional model reference adaptive control. The latter is handled using disturbance observer-based control. The objective is to ensure good performance through observer-based disturbance rejection when possible, while preserving the robustness guarantees of adaptive control. A key feature of the observer-based disturbance compensation is a magnitude and rate limit on the integral action that prevents fast fluctuations in the control command due to the observer dynamics.
Co-Optimizing Distributed Energy Resources under Demand Charges and Bi-Directional Power Flow
Authors: Ruixiao Yang, Gulai Shen, Ahmed S. Alahmed, Chuchu Fan
Date: 2025-03-10 00:00:00
Tasks: energy management, Management

We address the co-optimization of behind-the-meter (BTM) distributed energy resources (DER), including flexible demands, renewable distributed generation (DG), and battery energy storage systems (BESS) under net energy metering (NEM) frameworks with demand charges. We formulate the problem as a stochastic dynamic program that accounts for renewable generation uncertainty and operational surplus maximization. Our theoretical analysis reveals that the optimal policy follows a threshold structure. Finally, we show that even a simple algorithm leveraging this threshold structure performs well in simulation, emphasizing its importance in developing near-optimal algorithms. These findings provide crucial insights for implementing prosumer energy management systems under complex tariff structures.
Real-Time Line Parameter Estimation Method for Multi-Phase Unbalanced Distribution Networks
Authors: Sakirat Wolly, Xiaozhe Wang
Date: 2025-03-10 00:00:00
Tasks: energy management, Management, parameter estimation, State Estimation

An accurate distribution network model is crucial for monitoring, state estimation and energy management. However, existing data-driven methods often struggle with scalability or impose a heavy computational burden on large distribution networks. In this paper, leveraging natural load dynamics, we propose a two-stage line estimation method for multiphase unbalanced distribution networks. Simulation results using real-life load and PV data show that the proposed method reduces computational time by one to two orders of magnitude compared to existing methods.
A Quantum Neural Network Transfer-Learning Model for Forecasting Problems with Continuous and Discrete Variables
Authors: Ismael Abdulrahman
Date: 2025-03-04 00:00:00
Tasks: Transfer Learning

This study introduces simple yet effective continuous- and discrete-variable quantum neural network (QNN) models as a transfer-learning approach for forecasting tasks. The CV-QNN features a single quantum layer with two qubits to establish entanglement and utilizes a minimal set of quantum gates, including displacement, rotation, beam splitter, squeezing, and a non-Gaussian cubic-phase gate, with a maximum of eight trainable parameters. A key advantage of this model is its ability to be trained on a single dataset, after which the learned parameters can be transferred to other forecasting problems with little to no fine-tuning. Initially trained on the Kurdistan load demand dataset, the model's frozen parameters are successfully applied to various forecasting tasks, including energy consumption, traffic flow, weather conditions, and cryptocurrency price prediction, demonstrating strong performance. Furthermore, the study introduces a discrete-variable quantum model with an equivalent 2- and 4-wire configuration and presents a performance assessment, showing good but relatively lower effectiveness compared to the continuous-variable model.
A Neural Symbolic Model for Space Physics
Authors: Jie Ying, Haowei Lin, Chao Yue, Yajie Chen, Chao Xiao, Quanqi Shi, Yitao Liang, Shing-Tung Yau, Yuan Zhou, Jianzhu Ma
Date: 2025-03-11 00:00:00
Tasks: Large Language Model, model, Symbolic Regression

In this study, we unveil a new AI model, termed PhyE2E, to discover physical formulas through symbolic regression. PhyE2E simplifies symbolic regression by decomposing it into sub-problems using the second-order derivatives of an oracle neural network, and employs a transformer model to translate data into symbolic formulas in an end-to-end manner. The resulting formulas are refined through Monte-Carlo Tree Search and Genetic Programming. We leverage a large language model to synthesize extensive symbolic expressions resembling real physics, and train the model to recover these formulas directly from data. A comprehensive evaluation reveals that PhyE2E outperforms existing state-of-the-art approaches, delivering superior symbolic accuracy, precision in data fitting, and consistency in physical units. We deployed PhyE2E to five applications in space physics, including the prediction of sunspot numbers, solar rotational angular velocity, emission line contribution functions, near-Earth plasma pressure, and lunar-tide plasma signals. The physical formulas generated by AI demonstrate a high degree of accuracy in fitting the experimental data from satellites and astronomical telescopes. We have successfully upgraded the formula proposed by NASA in 1993 regarding solar activity, and for the first time, provided the explanations for the long cycle of solar activity in an explicit form. We also found that the decay of near-Earth plasma pressure is proportional to r^2 to Earth, where subsequent mathematical derivations are consistent with satellite data from another independent study. Moreover, we found physical formulas that can describe the relationships between emission lines in the extreme ultraviolet spectrum of the Sun, temperatures, electron densities, and magnetic fields. The formula obtained is consistent with the properties that physicists had previously hypothesized it should possess.
Freezing chaos without synaptic plasticity
Authors: Weizhong Huang, Haiping Huang
Date: 2025-03-11 00:00:00

Chaos is ubiquitous in high-dimensional neural dynamics. A strong chaotic fluctuation may be harmful to information processing. A traditional way to mitigate this issue is to introduce Hebbian plasticity, which can stabilize the dynamics. Here, we introduce another distinct way without synaptic plasticity. An Onsager reaction term due to the feedback of the neuron itself is added to the vanilla recurrent dynamics, making the driving force a gradient form. The original unstable fixed points supporting the chaotic fluctuation can then be approached by further decreasing the kinetic energy of the dynamics. We show that this freezing effect also holds in more biologically realistic networks, such as those composed of excitatory and inhibitory neurons. The gradient dynamics are also useful for computational tasks such as recalling or predicting external time-dependent stimuli.
Understanding and Mitigating Distribution Shifts For Machine Learning Force Fields
Authors: Tobias Kreiman, Aditi S. Krishnapriyan
Date: 2025-03-11 00:00:00
Tasks: Diagnostic

Machine Learning Force Fields (MLFFs) are a promising alternative to expensive ab initio quantum mechanical molecular simulations. Given the diversity of chemical spaces that are of interest and the cost of generating new data, it is important to understand how MLFFs generalize beyond their training distributions. In order to characterize and better understand distribution shifts in MLFFs, we conduct diagnostic experiments on chemical datasets, revealing common shifts that pose significant challenges, even for large foundation models trained on extensive data. Based on these observations, we hypothesize that current supervised training methods inadequately regularize MLFFs, resulting in overfitting and learning poor representations of out-of-distribution systems. We then propose two new methods as initial steps for mitigating distribution shifts for MLFFs. Our methods focus on test-time refinement strategies that incur minimal computational cost and do not use expensive ab initio reference labels. The first strategy, based on spectral graph theory, modifies the edges of test graphs to align with graph structures seen during training. Our second strategy improves representations for out-of-distribution systems at test-time by taking gradient steps using an auxiliary objective, such as a cheap physical prior. Our test-time refinement strategies significantly reduce errors on out-of-distribution systems, suggesting that MLFFs are capable of and can move towards modeling diverse chemical spaces, but are not being effectively trained to do so. Our experiments establish clear benchmarks for evaluating the generalization capabilities of the next generation of MLFFs. Our code is available at https://tkreiman.github.io/projects/mlff_distribution_shifts/.
Chemical reasoning in LLMs unlocks steerable synthesis planning and reaction mechanism elucidation
Authors: Andres M Bran, Theo A Neukomm, Daniel P Armstrong, Zlatko Jončev, Philippe Schwaller
Date: 2025-03-11 00:00:00

While machine learning algorithms have been shown to excel at specific chemical tasks, they have struggled to capture the strategic thinking that characterizes expert chemical reasoning, limiting their widespread adoption. Here we demonstrate that large language models (LLMs) can serve as powerful chemical reasoning engines when integrated with traditional search algorithms, enabling a new approach to computer-aided chemistry that mirrors human expert thinking. Rather than using LLMs to directly manipulate chemical structures, we leverage their ability to evaluate chemical strategies and guide search algorithms toward chemically meaningful solutions. We demonstrate this paradigm through two fundamental challenges: strategy-aware retrosynthetic planning and mechanism elucidation. In retrosynthetic planning, our method allows chemists to specify desired synthetic strategies in natural language to find routes that satisfy these constraints in vast searches. In mechanism elucidation, LLMs guide the search for plausible reaction mechanisms by combining chemical principles with systematic exploration. Our approach shows strong performance across diverse chemical tasks, with larger models demonstrating increasingly sophisticated chemical reasoning. Our approach establishes a new paradigm for computer-aided chemistry that combines the strategic understanding of LLMs with the precision of traditional chemical tools, opening possibilities for more intuitive and powerful chemical reasoning systems.
To Use or Not to Use a Universal Force Field
Authors: Denan Li, Jiyuan Yang, Xiangkai Chen, Lintao Yu, Shi Liu
Date: 2025-03-11 00:00:00

Artificial intelligence (AI) is revolutionizing scientific research, particularly in computational materials science, by enabling more accurate and efficient simulations. Machine learning force fields (MLFFs) have emerged as powerful tools for molecular dynamics (MD) simulations, potentially offering quantum-mechanical accuracy with the efficiency of classical MD. This Perspective evaluates the viability of universal MLFFs for simulating complex materials systems from the standpoint of a potential practitioner. Using the temperature-driven ferroelectric-paraelectric phase transition of PbTiO$_3$ as a benchmark, we assess leading universal force fields, including CHGNet, MACE, M3GNet, and GPTFF, alongside specialized models like UniPero. While universal MLFFs trained on PBE-derived datasets perform well in predicting equilibrium properties, they largely fail to capture realistic finite-temperature phase transitions under constant-pressure MD, often exhibiting unphysical instabilities. These shortcomings stem from inherited biases in exchange-correlation functionals and limited generalization to anharmonic interactions governing dynamic behavior. However, fine-tuning universal models or employing system-specific MLFFs like UniPero successfully restores predictive accuracy. We advocates for hybrid approaches combining universal pretraining with targeted optimization, improved error quantification frameworks, and community-driven benchmarks to advance MLFFs as robust tools for computational materials discovery.
Functional Unit: A New Perspective on Materials Science Research Paradigms
Authors: Caichao Ye, Tao Feng, Weishu Liu, Wenqing Zhang
Date: 2025-03-11 00:00:00

New materials have long marked the civilization level, serving as an impetus for technological progress and societal transformation. The classic structure-property correlations were key of materials science and engineering. However, the knowledge of materials faces significant challenges in adapting to exclusively data-driven approaches for new material discovery. This perspective introduces the concepts of functional units (FUs) to fill the gap in understanding of material structure-property correlations and knowledge inheritance as the "composition-microstructure" paradigm transitions to a data-driven AI paradigm transitions. Firstly, we provide a bird's-eye view of the research paradigm evolution from early "process-structure-properties-performance" to contemporary data-driven AI new trend. Next, we highlight recent advancements in the characterization of functional units across diverse material systems, emphasizing their critical role in multiscale material design. Finally, we discuss the integration of functional units into the new AI-driven paradigm of materials science, addressing both opportunities and challenges in computational materials innovation.
Accurate predictive model of band gap with selected important features based on explainable machine learning
Authors: Joohwi Lee, Kaito Miyamoto
Date: 2025-03-06 00:00:00
Tasks: Band Gap, Feature Importance

In the rapidly advancing field of materials informatics, nonlinear machine learning models have demonstrated exceptional predictive capabilities for material properties. However, their black-box nature limits interpretability, and they may incorporate features that do not contribute to, or even deteriorate, model performance. This study employs explainable ML (XML) techniques, including permutation feature importance and the SHapley Additive exPlanation, applied to a pristine support vector regression model designed to predict band gaps at the GW level using 18 input features. Guided by XML-derived individual feature importance, a simple framework is proposed to construct reduced-feature predictive models. Model evaluations indicate that an XML-guided compact model, consisting of the top five features, achieves comparable accuracy to the pristine model on in-domain datasets while demonstrating superior generalization with lower prediction errors on out-of-domain data. Additionally, the study underscores the necessity for eliminating strongly correlated features to prevent misinterpretation and overestimation of feature importance before applying XML. This study highlights XML's effectiveness in developing simplified yet highly accurate machine learning models by clarifying feature roles.
Machine learning driven search of hydrogen storage materials
Authors: Tanumoy Banerjee, Kevin Ji, Weiyi Xia, Gaoyuan Ouyang, Tyler Del Rose, Ihor Z. Hlova, Benjamin Ueland, Duane D. Johnson, Cai-Zhuan Wang, Ganesh Balasubramanian, Prashant Singh
Date: 2025-03-06 00:00:00

The transition to a low-carbon economy demands efficient and sustainable energy-storage solutions, with hydrogen emerging as a promising clean-energy carrier and with metal hydrides recognized for their hydrogen-storage capacity. Here, we leverage machine learning (ML) to predict hydrogen-to-metal (H/M) ratios and solution energy by incorporating thermodynamic parameters and local lattice distortion (LLD) as key features. Our best-performing ML model provides improvements to H/M ratios and solution energies over a broad class of ternary alloys (easily extendable to multi-principal-element alloys), such as Ti-Nb-X (X = Mo, Cr, Hf, Ta, V, Zr) and Co-Ni-X (X = Al, Mg, V). Ti-Nb-Mo alloys reveal compositional effects in H-storage behavior, in particular Ti, Nb, and V enhance H-storage capacity, while Mo reduces H/M and hydrogen weight percent by 40-50%. We attributed to slow hydrogen kinetics in molybdenum rich alloys, which is validated by our pressure-composition isotherm (PCT) experiments on pure Ti and Ti5Mo95 alloys. Density functional theory (DFT) and molecular simulations also confirm that Ti and Nb promote H diffusion, whereas Mo hinders it, highlighting the interplay between electronic structure, lattice distortions, and hydrogen uptake. Notably, our Gradient Boosting Regression model identifies LLD as a critical factor in H/M predictions. To aid material selection, we present two periodic tables illustrating elemental effects on (a) H2 wt% and (b) solution energy, derived from ML, and provide a reference for identifying alloying elements that enhance hydrogen solubility and storage.
Hierarchical autoregressive neural networks in three-dimensional statistical system
Authors: Piotr Białas, Vaibhav Chahar, Piotr Korcyl, Tomasz Stebel, Mateusz Winiarski, Dawid Zapolski
Date: 2025-03-11 00:00:00

Autoregressive Neural Networks (ANN) have been recently proposed as a mechanism to improve the efficiency of Monte Carlo algorithms for several spin systems. The idea relies on the fact that the total probability of a configuration can be factorized into conditional probabilities of each spin, which in turn can be approximated by a neural network. Once trained, the ANNs can be used to sample configurations from the approximated probability distribution and to evaluate explicitly this probability for a given configuration. It has also been observed that such conditional probabilities give access to information-theoretic observables such as mutual information or entanglement entropy. So far, these methods have been applied to two-dimensional statistical systems or one-dimensional quantum systems. In this paper, we describe a generalization of the hierarchical algorithm to three spatial dimensions and study its performance on the example of the Ising model. We discuss the efficiency of the training and also describe the scaling with the system's dimensionality by comparing results for two- and three-dimensional Ising models with the same number of spins. Finally, we provide estimates of thermodynamical observables for the three-dimensional Ising model, such as the entropy and free energy in a range of temperatures across the phase transition.