pwc-archive/papers-with-abstracts huggingface dataset:
Comparative Analysis of Lightweight Deep Learning Models for Memory-Constrained Devices
Authors: Tasnim Shahriar
Date: 2025-05-06 00:00:00
Tasks: Computational Efficiency, Data Augmentation, Edge-computing, image-classification, Image Classification, Transfer Learning

This paper presents a comprehensive evaluation of lightweight deep learning models for image classification, emphasizing their suitability for deployment in resource-constrained environments such as low-memory devices. Five state-of-the-art architectures - MobileNetV3 Small, ResNet18, SqueezeNet, EfficientNetV2-S, and ShuffleNetV2 - are benchmarked across three diverse datasets: CIFAR-10, CIFAR-100, and Tiny ImageNet. The models are assessed using four key performance metrics: classification accuracy, inference time, floating-point operations (FLOPs), and model size. Additionally, we investigate the impact of hyperparameter tuning, data augmentation, and training paradigms by comparing pretrained models with scratch-trained counterparts, focusing on MobileNetV3 Small. Our findings reveal that transfer learning significantly enhances model accuracy and computational efficiency, particularly for complex datasets like Tiny ImageNet. EfficientNetV2 consistently achieves the highest accuracy, while MobileNetV3 offers the best balance between accuracy and efficiency, and SqueezeNet excels in inference speed and compactness. This study highlights critical trade-offs between accuracy and efficiency, offering actionable insights for deploying lightweight models in real-world applications where computational resources are limited. By addressing these challenges, this research contributes to optimizing deep learning systems for edge computing and mobile platforms.
polyGen: A Learning Framework for Atomic-level Polymer Structure Generation
Authors: Ayush Jain, Rampi Ramprasad
Date: 2025-04-24 00:00:00

Synthetic polymeric materials underpin fundamental technologies in the energy, electronics, consumer goods, and medical sectors, yet their development still suffers from prolonged design timelines. Although polymer informatics tools have supported speedup, polymer simulation protocols continue to face significant challenges in the on-demand generation of realistic 3D atomic structures that respect conformational diversity. Generative algorithms for 3D structures of inorganic crystals, bio-polymers, and small molecules exist, but have not addressed synthetic polymers because of challenges in representation and dataset constraints. In this work, we introduce polyGen, the first generative model designed specifically for polymer structures from minimal inputs such as the repeat unit chemistry alone. polyGen combines graph-based encodings with a latent diffusion transformer using positional biased attention for realistic conformation generation. Given the limited dataset of 3,855 DFT-optimized polymer structures, we incorporate joint training with small molecule data to enhance generation quality. We also establish structure matching criteria to benchmark our approach on this novel problem. polyGen overcomes the limitations of traditional crystal structure prediction methods for polymers, successfully generating realistic and diverse linear and branched conformations, with promising performance even on challenging large repeat units. As the first atomic-level proof-of-concept capturing intrinsic polymer flexibility, it marks a new capability in material structure generation.
A Note on Statistically Accurate Tabular Data Generation Using Large Language Models
Authors: Andrey Sidorenko
Date: 2025-05-05 00:00:00
Tasks: Tabular Data Generation

Large language models (LLMs) have shown promise in synthetic tabular data generation, yet existing methods struggle to preserve complex feature dependencies, particularly among categorical variables. This work introduces a probability-driven prompting approach that leverages LLMs to estimate conditional distributions, enabling more accurate and scalable data synthesis. The results highlight the potential of prompting probability distributions to enhance the statistical fidelity of LLM-generated tabular data.
Towards Equitable Rail Service Allocation Through Fairness-Oriented Timetabling in Liberalized Markets
Authors: David Muñoz-Valero, Juan Moreno-Garcia, Julio Alberto López-Gómez, Enrique Adrian Villarrubia-Martin
Date: 2025-04-24 00:00:00
Tasks: Fairness

Over the last few decades, European rail transport has undergone major changes as part of the process of liberalization set out in European regulations. In this context of liberalization, railway undertakings compete with each other for the limited infrastructure capacity available to offer their rail services. The infrastructure manager is responsible for the equitable allocation of infrastructure between all companies in the market, which is essential to ensure the efficiency and sustainability of this competitive ecosystem. In this paper, a methodology based on Jain, Gini and Atkinson equity metrics is used to solve the rail service allocation problem in a liberalized railway market, analyzing the solutions obtained. The results show that the proposed methodology and the equity metrics used allow for equitable planning in different competitiveness scenarios. These results contrast with solutions where the objective of the infrastructure manager is to maximize its own profit, without regard for the equitable allocation of infrastructure. Therefore, the computational tests support the methodology and metrics used as a planning and decision support tool in a liberalized railway market.
An approach based on metaheuristic algorithms to the timetabling problem in deregulated railway markets
Authors: David Muñoz-Valero, Juan Moreno-Garcia, Julio Alberto López-Gómez, Enrique Adrian Villarrubia-Martin, Luis Rodriguez-Benitez
Date: 2025-04-24 00:00:00
Tasks: Scheduling

The train timetabling problem in liberalized railway markets represents a challenge to the coordination between infrastructure managers and railway undertakings. Efficient scheduling is critical in maximizing infrastructure capacity and utilization while adhering as closely as possible to the requests of railway undertakings. These objectives ultimately contribute to maximizing the infrastructure manager's revenues. This paper sets out a modular simulation framework to reproduce the dynamics of deregulated railway systems. Ten metaheuristic algorithms using the MEALPY Python library are then evaluated in order to optimize train schedules in the liberalized Spanish railway market. The results show that the Genetic Algorithm outperforms others in revenue optimization, convergence speed, and schedule adherence. Alternatives, such as Particle Swarm Optimization and Ant Colony Optimization Continuous, show slower convergence and higher variability. The results emphasize the trade-off between scheduling more trains and adhering to requested times, providing insights into solving complex scheduling problems in deregulated railway systems.
Detection, Classification and Prevalence of Self-Admitted Aging Debt
Authors: Murali Sridharan, Mika Mäntylä, Leevi Rantala
Date: 2025-04-24 00:00:00

Context: Previous research on software aging is limited with focus on dynamic runtime indicators like memory and performance, often neglecting evolutionary indicators like source code comments and narrowly examining legacy issues within the TD context. Objective: We introduce the concept of Aging Debt (AD), representing the increased maintenance efforts and costs needed to keep software updated. We study AD through Self-Admitted Aging Debt (SAAD) observed in source code comments left by software developers. Method: We employ a mixed-methods approach, combining qualitative and quantitative analyses to detect and measure AD in software. This includes framing SAAD patterns from the source code comments after analysing the source code context, then utilizing the SAAD patterns to detect SAAD comments. In the process, we develop a taxonomy for SAAD that reflects the temporal aging of software and its associated debt. Then we utilize the taxonomy to quantify the different types of AD prevalent in OSS repositories. Results: Our proposed taxonomy categorizes temporal software aging into Active and Dormant types. Our extensive analysis of over 9,000+ Open Source Software (OSS) repositories reveals that more than 21% repositories exhibit signs of SAAD as observed from our gold standard SAAD dataset. Notably, Dormant AD emerges as the predominant category, highlighting a critical but often overlooked aspect of software maintenance. Conclusion: As software volume grows annually, so do evolutionary aging and maintenance challenges; our proposed taxonomy can aid researchers in detailed software aging studies and help practitioners develop improved and proactive maintenance strategies.
Data-Driven Surrogate Modeling Techniques to Predict the Effective Contact Area of Rough Surface Contact Problems
Authors: Tarik Sahin, Jacopo Bonari, Sebastian Brandstaeter, Alexander Popp
Date: 2025-04-24 00:00:00
Tasks: Computational Efficiency, Hyperparameter Optimization, Uncertainty Quantification

The effective contact area in rough surface contact plays a critical role in multi-physics phenomena such as wear, sealing, and thermal or electrical conduction. Although accurate numerical methods, like the Boundary Element Method (BEM), are available to compute this quantity, their high computational cost limits their applicability in multi-query contexts, such as uncertainty quantification, parameter identification, and multi-scale algorithms, where many repeated evaluations are required. This study proposes a surrogate modeling framework for predicting the effective contact area using fast-to-evaluate data-driven techniques. Various machine learning algorithms are trained on a precomputed dataset, where the inputs are the imposed load and statistical roughness parameters, and the output is the corresponding effective contact area. All models undergo hyperparameter optimization to enable fair comparisons in terms of predictive accuracy and computational efficiency, evaluated using established quantitative metrics. Among the models, the Kernel Ridge Regressor demonstrates the best trade-off between accuracy and efficiency, achieving high predictive accuracy, low prediction time, and minimal training overhead-making it a strong candidate for general-purpose surrogate modeling. The Gaussian Process Regressor provides an attractive alternative when uncertainty quantification is required, although it incurs additional computational cost due to variance estimation. The generalization capability of the Kernel Ridge model is validated on an unseen simulation scenario, confirming its ability to transfer to new configurations. Database generation constitutes the dominant cost in the surrogate modeling process. Nevertheless, the approach proves practical and efficient for multi-query tasks, even when accounting for this initial expense.
Towards Efficient Benchmarking of Foundation Models in Remote Sensing: A Capabilities Encoding Approach
Authors: Pierre Adorni, Minh-Tan Pham, Stéphane May, Sébastien Lefèvre
Date: 2025-05-06 00:00:00
Tasks: Benchmarking, Earth Observation

Foundation models constitute a significant advancement in computer vision: after a single, albeit costly, training phase, they can address a wide array of tasks. In the field of Earth observation, over 75 remote sensing vision foundation models have been developed in the past four years. However, none has consistently outperformed the others across all available downstream tasks. To facilitate their comparison, we propose a cost-effective method for predicting a model's performance on multiple downstream tasks without the need for fine-tuning on each one. This method is based on what we call "capabilities encoding." The utility of this novel approach is twofold: we demonstrate its potential to simplify the selection of a foundation model for a given new task, and we employ it to offer a fresh perspective on the existing literature, suggesting avenues for future research. Codes are available at https://github.com/pierreadorni/capabilities-encoding.
The Unreasonable Effectiveness of Discrete-Time Gaussian Process Mixtures for Robot Policy Learning
Authors: Jan Ole von Hartz, Adrian Röfer, Joschka Boedecker, Abhinav Valada
Date: 2025-05-06 00:00:00
Tasks: CPU, Gaussian Processes, Imitation Learning, Robot Manipulation

We present Mixture of Discrete-time Gaussian Processes (MiDiGap), a novel approach for flexible policy representation and imitation learning in robot manipulation. MiDiGap enables learning from as few as five demonstrations using only camera observations and generalizes across a wide range of challenging tasks. It excels at long-horizon behaviors such as making coffee, highly constrained motions such as opening doors, dynamic actions such as scooping with a spatula, and multimodal tasks such as hanging a mug. MiDiGap learns these tasks on a CPU in less than a minute and scales linearly to large datasets. We also develop a rich suite of tools for inference-time steering using evidence such as collision signals and robot kinematic constraints. This steering enables novel generalization capabilities, including obstacle avoidance and cross-embodiment policy transfer. MiDiGap achieves state-of-the-art performance on diverse few-shot manipulation benchmarks. On constrained RLBench tasks, it improves policy success by 76 percentage points and reduces trajectory cost by 67%. On multimodal tasks, it improves policy success by 48 percentage points and increases sample efficiency by a factor of 20. In cross-embodiment transfer, it more than doubles policy success. We make the code publicly available at https://midigap.cs.uni-freiburg.de.
Reinforcement learning framework for the mechanical design of microelectronic components under multiphysics constraints
Authors: Siddharth Nair, Timothy F. Walsh, Greg Pickrell, Fabio Semperlotti
Date: 2025-04-23 00:00:00
Tasks: global-optimization, reinforcement-learning, Reinforcement Learning, Reinforcement Learning (RL)

This study focuses on the development of reinforcement learning based techniques for the design of microelectronic components under multiphysics constraints. While traditional design approaches based on global optimization approaches are effective when dealing with a small number of design parameters, as the complexity of the solution space and of the constraints increases different techniques are needed. This is an important reason that makes the design and optimization of microelectronic components (characterized by large solution space and multiphysics constraints) very challenging for traditional methods. By taking as prototypical elements an application-specific integrated circuit (ASIC) and a heterogeneously integrated (HI) interposer, we develop and numerically test an optimization framework based on reinforcement learning (RL). More specifically, we consider the optimization of the bonded interconnect geometry for an ASIC chip as well as the placement of components on a HI interposer while satisfying thermoelastic and design constraints. This placement problem is particularly interesting because it features a high-dimensional solution space.
Capability-Driven Skill Generation with LLMs: A RAG-Based Approach for Reusing Existing Libraries and Interfaces
Authors: Luis Miguel Vieira da Silva, Aljosha Köcher, Nicolas König, Felix Gehlhoff, Alexander Fay
Date: 2025-05-06 00:00:00
Tasks: Code Generation, RAG, Retrieval-augmented Generation

Modern automation systems increasingly rely on modular architectures, with capabilities and skills as one solution approach. Capabilities define the functions of resources in a machine-readable form and skills provide the concrete implementations that realize those capabilities. However, the development of a skill implementation conforming to a corresponding capability remains a time-consuming and challenging task. In this paper, we present a method that treats capabilities as contracts for skill implementations and leverages large language models to generate executable code based on natural language user input. A key feature of our approach is the integration of existing software libraries and interface technologies, enabling the generation of skill implementations across different target languages. We introduce a framework that allows users to incorporate their own libraries and resource interfaces into the code generation process through a retrieval-augmented generation architecture. The proposed method is evaluated using an autonomous mobile robot controlled via Python and ROS 2, demonstrating the feasibility and flexibility of the approach.
Demonstration of an AI-driven workflow for dynamic x-ray spectroscopy
Authors: Ming Du, Mark Wolfman, Chengjun Sun, Shelly D. Kelly, Mathew J. Cherukara
Date: 2025-04-23 00:00:00
Tasks: Bayesian Optimization

X-ray absorption near edge structure (XANES) spectroscopy is a powerful technique for characterizing the chemical state and symmetry of individual elements within materials, but requires collecting data at many energy points which can be time-consuming. While adaptive sampling methods exist for efficiently collecting spectroscopic data, they often lack domain-specific knowledge about XANES spectra structure. Here we demonstrate a knowledge-injected Bayesian optimization approach for adaptive XANES data collection that incorporates understanding of spectral features like absorption edges and pre-edge peaks. We show this method accurately reconstructs the absorption edge of XANES spectra using only 15-20% of the measurement points typically needed for conventional sampling, while maintaining the ability to determine the x-ray energy of the sharp peak after absorption edge with errors less than 0.03 eV, the absorption edge with errors less than 0.1 eV; and overall root-mean-square errors less than 0.005 compared to compared to traditionally sampled spectra. Our experiments on battery materials and catalysts demonstrate the method's effectiveness for both static and dynamic XANES measurements, improving data collection efficiency and enabling better time resolution for tracking chemical changes. This approach advances the degree of automation in XANES experiments reducing the common errors of under- or over-sampling points in near the absorption edge and enabling dynamic experiments that require high temporal resolution or limited measurement time.
Distilling Two-Timed Flow Models by Separately Matching Initial and Terminal Velocities
Authors: Pramook Khungurn, Pratch Piyawongwisal, Sira Sriswasdi, Supasorn Suwajanakorn
Date: 2025-05-02 00:00:00

A flow matching model learns a time-dependent vector field $v_t(x)$ that generates a probability path $\{ p_t \}_{0 \leq t \leq 1}$ that interpolates between a well-known noise distribution ($p_0$) and the data distribution ($p_1$). It can be distilled into a two-timed flow model (TTFM) $\phi_{s,x}(t)$ that can transform a sample belonging to the distribution at an initial time $s$ to another belonging to the distribution at a terminal time $t$ in one function evaluation. We present a new loss function for TTFM distillation called the \emph{initial/terminal velocity matching} (ITVM) loss that extends the Lagrangian Flow Map Distillation (LFMD) loss proposed by Boffi et al. by adding redundant terms to match the initial velocities at time $s$, removing the derivative from the terminal velocity term at time $t$, and using a version of the model under training, stabilized by exponential moving averaging (EMA), to compute the target terminal average velocity. Preliminary experiments show that our loss leads to better few-step generation performance on multiple types of datasets and model architectures over baselines.
Quantum Doubly Stochastic Transformers
Authors: Jannis Born, Filip Skogh, Kahn Rhrissorrakrai, Filippo Utro, Nico Wagner, Aleksandros Sobczyk
Date: 2025-04-22 00:00:00
Tasks: Inductive Bias, Object Recognition

At the core of the Transformer, the Softmax normalizes the attention matrix to be right stochastic. Previous research has shown that this often destabilizes training and that enforcing the attention matrix to be doubly stochastic (through Sinkhorn's algorithm) consistently improves performance across different tasks, domains and Transformer flavors. However, Sinkhorn's algorithm is iterative, approximative, non-parametric and thus inflexible w.r.t. the obtained doubly stochastic matrix (DSM). Recently, it has been proven that DSMs can be obtained with a parametric quantum circuit, yielding a novel quantum inductive bias for DSMs with no known classical analogue. Motivated by this, we demonstrate the feasibility of a hybrid classical-quantum doubly stochastic Transformer (QDSFormer) that replaces the Softmax in the self-attention layer with a variational quantum circuit. We study the expressive power of the circuit and find that it yields more diverse DSMs that better preserve information than classical operators. Across multiple small-scale object recognition tasks, we find that our QDSFormer consistently surpasses both a standard Vision Transformer and other doubly stochastic Transformers. Beyond the established Sinkformer, this comparison includes a novel quantum-inspired doubly stochastic Transformer (based on QR decomposition) that can be of independent interest. The QDSFormer also shows improved training stability and lower performance variation suggesting that it may mitigate the notoriously unstable training of ViTs on small-scale data.
Physics-inspired Energy Transition Neural Network for Sequence Learning
Authors: Zhou Wu, Junyi An, Baile Xu, Furao Shen, Jian Zhao
Date: 2025-05-06 00:00:00

Recently, the superior performance of Transformers has made them a more robust and scalable solution for sequence modeling than traditional recurrent neural networks (RNNs). However, the effectiveness of Transformer in capturing long-term dependencies is primarily attributed to their comprehensive pair-modeling process rather than inherent inductive biases toward sequence semantics. In this study, we explore the capabilities of pure RNNs and reassess their long-term learning mechanisms. Inspired by the physics energy transition models that track energy changes over time, we propose a effective recurrent structure called the``Physics-inspired Energy Transition Neural Network" (PETNN). We demonstrate that PETNN's memory mechanism effectively stores information over long-term dependencies. Experimental results indicate that PETNN outperforms transformer-based methods across various sequence tasks. Furthermore, owing to its recurrent nature, PETNN exhibits significantly lower complexity. Our study presents an optimal foundational recurrent architecture and highlights the potential for developing effective recurrent neural networks in fields currently dominated by Transformer.
RAG-MCP: Mitigating Prompt Bloat in LLM Tool Selection via Retrieval-Augmented Generation
Authors: Tiantian Gan, Qiyao Sun
Date: 2025-05-06 00:00:00
Tasks: Decision Making, RAG, Retrieval, Retrieval-augmented Generation, Semantic Retrieval

Large language models (LLMs) struggle to effectively utilize a growing number of external tools, such as those defined by the Model Context Protocol (MCP)\cite{IntroducingMCP}, due to prompt bloat and selection complexity. We introduce RAG-MCP, a Retrieval-Augmented Generation framework that overcomes this challenge by offloading tool discovery. RAG-MCP uses semantic retrieval to identify the most relevant MCP(s) for a given query from an external index before engaging the LLM. Only the selected tool descriptions are passed to the model, drastically reducing prompt size and simplifying decision-making. Experiments, including an MCP stress test, demonstrate RAG-MCP significantly cuts prompt tokens (e.g., by over 50%) and more than triples tool selection accuracy (43.13% vs 13.62% baseline) on benchmark tasks. RAG-MCP enables scalable and accurate tool integration for LLMs.