pwc-archive/papers-with-abstracts huggingface dataset:
HARQ-based Quantized Average Consensus over Unreliable Directed Network Topologies
Authors: Neofytos Charalampous, Evagoras Makridis, Apostolos I. Rikos, Themistoklis Charalambous
Date: 2025-04-12 00:00:00

In this paper, we propose a distributed algorithm (herein called HARQ-QAC) that enables nodes to calculate the average of their initial states by exchanging quantized messages over a directed communication network. In our setting, we assume that our communication network consists of unreliable communication links (i.e., links suffering from packet drops). For countering link unreliability our algorithm leverages narrowband error-free feedback channels for acknowledging whether a packet transmission between nodes was successful. Additionally, we show that the feedback channels play a crucial role in enabling our algorithm to exhibit finite-time convergence. We analyze our algorithm and demonstrate its operation via an example, where we illustrate its operational advantages. Finally, simulations corroborate that our proposed algorithm converges to the average of the initial quantized values in a finite number of steps, despite the packet losses. This is the first quantized consensus algorithm in the literature that can handle packet losses and converge to the average. Additionally, the use of the retransmission mechanism allows for accelerating the convergence.
Sample Efficient Algorithms for Linear System Identification under Noisy Observations
Authors: Yuyang Zhang, Xinhe Zhang, Jia Liu, Na Li
Date: 2025-04-12 00:00:00

In this paper, we focus on learning linear dynamical systems under noisy observations. In this setting, existing algorithms either yield biased parameter estimates, or suffer from large sample complexities. To address these issues, we adapt the instrumental variable method and the bias compensation method, originally proposed for error-in-variables models, to our setting and provide refined non-asymptotic analysis. Under mild conditions, our algorithms achieve superior sample complexities that match the best-known sample complexity for learning a fully observable system without observation noise.
InterQ: A DQN Framework for Optimal Intermittent Control
Authors: Shubham Aggarwal, Dipankar Maity, Tamer Başar
Date: 2025-04-12 00:00:00
Tasks: Deep Reinforcement Learning, reinforcement-learning, Reinforcement Learning, Scheduling

In this letter, we explore the communication-control co-design of discrete-time stochastic linear systems through reinforcement learning. Specifically, we examine a closed-loop system involving two sequential decision-makers: a scheduler and a controller. The scheduler continuously monitors the system's state but transmits it to the controller intermittently to balance the communication cost and control performance. The controller, in turn, determines the control input based on the intermittently received information. Given the partially nested information structure, we show that the optimal control policy follows a certainty-equivalence form. Subsequently, we analyze the qualitative behavior of the scheduling policy. To develop the optimal scheduling policy, we propose InterQ, a deep reinforcement learning algorithm which uses a deep neural network to approximate the Q-function. Through extensive numerical evaluations, we analyze the scheduling landscape and further compare our approach against two baseline strategies: (a) a multi-period periodic scheduling policy, and (b) an event-triggered policy. The results demonstrate that our proposed method outperforms both baselines. The open source implementation can be found at https://github.com/AC-sh/InterQ.
A Graph-Enhanced DeepONet Approach for Real-Time Estimating Hydrogen-Enriched Natural Gas Flow under Variable Operations
Authors: Sicheng Liu, Hongchang Huang, Bo Yang, Mingxuan Cai, Xu Yang, Xinping Guan
Date: 2025-04-09 00:00:00
Tasks: State Estimation

Blending green hydrogen into natural gas presents a promising approach for renewable energy integration and fuel decarbonization. Accurate estimation of hydrogen fraction in hydrogen-enriched natural gas (HENG) pipeline networks is crucial for operational safety and efficiency, yet it remains challenging due to complex dynamics. While existing data-driven approaches adopt end-to-end architectures for HENG flow state estimation, their limited adaptability to varying operational conditions hinders practical applications. To this end, this study proposes a graph-enhanced DeepONet framework for the real-time estimation of HENG flow, especially hydrogen fractions. First, a dual-network architecture, called branch network and trunk network, is employed to characterize operational conditions and sparse sensor measurements to estimate the HENG state at targeted locations and time points. Second, a graph-enhance branch network is proposed to incorporate pipeline topology, improving the estimation accuracy in large-scale pipeline networks. Experimental results demonstrate that the proposed method achieves superior estimation accuracy for HCNG flow under varying operational conditions compared to conventional approaches.
Anchors no more: Using peculiar velocities to constrain $H_0$ and the primordial Universe without calibrators
Authors: Davide Piras, Francesco Sorrenti, Ruth Durrer, Martin Kunz
Date: 2025-04-14 00:00:00
Tasks: GPU

We develop a novel approach to constrain the Hubble parameter $H_0$ and the primordial power spectrum amplitude $A_\mathrm{s}$ using supernovae type Ia (SNIa) data. By considering SNIa as tracers of the peculiar velocity field, we can model their distance and their covariance as a function of cosmological parameters without the need of calibrators like Cepheids; this yields a new independent probe of the large-scale structure based on SNIa data without distance anchors. Crucially, we implement a differentiable pipeline in JAX, including efficient emulators and affine sampling, reducing inference time from years to hours on a single GPU. We first validate our method on mock datasets, demonstrating that we can constrain $H_0$ and $\log 10^{10}A_\mathrm{s}$ within $\sim10\%$ using $\sim10^3$ SNIa. We then test our pipeline with SNIa from an $N$-body simulation, obtaining $7\%$-level unbiased constraints on $H_0$ with a moderate noise level. We finally apply our method to Pantheon+ data, constraining $H_0$ at the $10\%$ level without Cepheids when fixing $A_\mathrm{s}$ to its $\it{Planck}$ value. On the other hand, we obtain $15\%$-level constraints on $\log 10^{10}A_\mathrm{s}$ in agreement with $\it{Planck}$ when including Cepheids in the analysis. In light of upcoming observations of low redshift SNIa from the Zwicky Transient Facility and the Vera Rubin Legacy Survey of Space and Time, surveys for which our method will develop its full potential, we make our code publicly available.
Inferring the Hubble Constant Using Simulated Strongly Lensed Supernovae and Neural Network Ensembles
Authors: Gonçalo Gonçalves, Nikki Arendse, Doogesh Kodi Ramanah, Radosław Wojtak
Date: 2025-04-14 00:00:00

Strongly lensed supernovae are a promising new probe to obtain independent measurements of the Hubble constant (${H_0}$). In this work, we employ simulated gravitationally lensed Type Ia supernovae (glSNe Ia) to train our machine learning (ML) pipeline to constrain $H_0$. We simulate image time-series of glSNIa, as observed with the upcoming Nancy Grace Roman Space Telescope, that we employ for training an ensemble of five convolutional neural networks (CNNs). The outputs of this ensemble network are combined with a simulation-based inference (SBI) framework to quantify the uncertainties on the network predictions and infer full posteriors for the $H_0$ estimates. We illustrate that the combination of multiple glSN systems enhances constraint precision, providing a $4.4\%$ estimate of $H_0$ based on 100 simulated systems, which is in agreement with the ground truth. This research highlights the potential of leveraging the capabilities of ML with glSNe systems to obtain a pipeline capable of fast and automated $H_0$ measurements.
LCDC: Bridging Science and Machine Learning for Light Curve Analysis
Authors: Daniel Kyselica, Tomáš Hrobár, Jiří Šilha, Roman Ďurikovič, Marek Šuppa
Date: 2025-04-14 00:00:00

The characterization and analysis of light curves are vital for understanding the physical and rotational properties of artificial space objects such as satellites, rocket stages, and space debris. This paper introduces the Light Curve Dataset Creator (LCDC), a Python-based toolkit designed to facilitate the preprocessing, analysis, and machine learning applications of light curve data. LCDC enables seamless integration with publicly available datasets, such as the newly introduced Mini Mega Tortora (MMT) database. Moreover, it offers data filtering, transformation, as well as feature extraction tooling. To demonstrate the toolkit's capabilities, we created the first standardized dataset for rocket body classification, RoBo6, which was used to train and evaluate several benchmark machine learning models, addressing the lack of reproducibility and comparability in recent studies. Furthermore, the toolkit enables advanced scientific analyses, such as surface characterization of the Atlas 2AS Centaur and the rotational dynamics of the Delta 4 rocket body, by streamlining data preprocessing, feature extraction, and visualization. These use cases highlight LCDC's potential to advance space debris characterization and promote sustainable space exploration. Additionally, they highlight the toolkit's ability to enable AI-focused research within the space debris community.
Advancing RFI-Detection in Radio Astronomy with Liquid State Machines
Authors: Nicholas J Pritchard, Andreas Wicenec, Mohammed Bennamoun, Richard Dodson
Date: 2025-04-14 00:00:00
Tasks: Astronomy, Semantic Segmentation

Radio Frequency Interference (RFI) from anthropogenic radio sources poses significant challenges to current and future radio telescopes. Contemporary approaches to detecting RFI treat the task as a semantic segmentation problem on radio telescope spectrograms. Typically, complex heuristic algorithms handle this task of `flagging' in combination with manual labeling (in the most difficult cases). While recent machine-learning approaches have demonstrated high accuracy, they often fail to meet the stringent operational requirements of modern radio observatories. Owing to their inherently time-varying nature, spiking neural networks (SNNs) are a promising alternative method to RFI-detection by utilizing the time-varying nature of the spectrographic source data. In this work, we apply Liquid State Machines (LSMs), a class of spiking neural networks, to RFI-detection. We employ second-order Leaky Integrate-and-Fire (LiF) neurons, marking the first use of this architecture and neuron type for RFI-detection. We test three encoding methods and three increasingly complex readout layers, including a transformer decoder head, providing a hybrid of SNN and ANN techniques. Our methods extend LSMs beyond conventional classification tasks to fine-grained spatio-temporal segmentation. We train LSMs on simulated data derived from the Hyrogen Epoch of Reionization Array (HERA), a known benchmark for RFI-detection. Our model achieves a per-pixel accuracy of 98% and an F1-score of 0.743, demonstrating competitive performance on this highly challenging task. This work expands the sophistication of SNN techniques and architectures applied to RFI-detection, and highlights the effectiveness of LSMs in handling fine-grained, complex, spatio-temporal signal-processing tasks.
aweSOM: a CPU/GPU-accelerated Self-organizing Map and Statistically Combined Ensemble Framework for Machine-learning Clustering Analysis
Authors: Trung Ha, Joonas Nättilä, Jordy Davelaar
Date: 2025-04-13 00:00:00
Tasks: CPU, GPU

We introduce aweSOM, an open-source Python package for machine learning (ML) clustering and classification, using a Self-organizing Maps (SOM) algorithm that incorporates CPU/GPU acceleration to accommodate large ($N > 10^6$, where $N$ is the number of data points), multidimensional datasets. aweSOM consists of two main modules, one that handles the initialization and training of the SOM, and another that stacks the results of multiple SOM realizations to obtain more statistically robust clusters. Existing Python-based SOM implementations (e.g., POPSOM, Yuan (2018); MiniSom, Vettigli (2018); sklearn-som) primarily serve as proof-of-concept demonstrations, optimized for smaller datasets, but lacking scalability for large, multidimensional data. aweSOM provides a solution for this gap in capability, with good performance scaling up to $\sim 10^8$ individual points, and capable of utilizing multiple features per point. We compare the code performance against the legacy implementations it is based on, and find a 10-100x speed up, as well as significantly improved memory efficiency, due to several built-in optimizations.
Stability Control of Metastable States as a Unified Mechanism for Flexible Temporal Modulation in Cognitive Processing
Authors: Tomoki Kurikawa, Kunihiko Kaneko
Date: 2025-04-12 00:00:00

Flexible modulation of temporal dynamics in neural sequences underlies many cognitive processes. For instance, we can adaptively change the speed of motor sequences and speech. While such flexibility is influenced by various factors such as attention and context, the common neural mechanisms responsible for this modulation remain poorly understood. We developed a biologically plausible neural network model that incorporates neurons with multiple timescales and Hebbian learning rules. This model is capable of generating simple sequential patterns as well as performing delayed match-to-sample (DMS) tasks that require the retention of stimulus identity. Fast neural dynamics establish metastable states, while slow neural dynamics maintain task-relevant information and modulate the stability of these states to enable temporal processing. We systematically analyzed how factors such as neuronal gain, external input strength (contextual cues), and task difficulty influence the temporal properties of neural activity sequences - specifically, dwell time within patterns and transition times between successive patterns. We found that these factors flexibly modulate the stability of metastable states. Our findings provide a unified mechanism for understanding various forms of temporal modulation and suggest a novel computational role for neural timescale diversity in dynamically adapting cognitive performance to changing environmental demands.
Zero-shot Autonomous Microscopy for Scalable and Intelligent Characterization of 2D Materials
Authors: Jingyun Yang, Ruoyan Avery Yin, Chi Jiang, Yuepeng Hu, Xiaokai Zhu, Xingjian Hu, Sutharsika Kumar, Xiao Wang, Xiaohua Zhai, Keran Rong, Yunyue Zhu, Tianyi Zhang, Zongyou Yin, Jing Kong, Neil Zhenqiang Gong, Zhichu Ren, Haozhe Wang
Date: 2025-04-14 00:00:00
Tasks: Image Segmentation, Prompt Engineering, Semantic Segmentation

Characterization of atomic-scale materials traditionally requires human experts with months to years of specialized training. Even for trained human operators, accurate and reliable characterization remains challenging when examining newly discovered materials such as two-dimensional (2D) structures. This bottleneck drives demand for fully autonomous experimentation systems capable of comprehending research objectives without requiring large training datasets. In this work, we present ATOMIC (Autonomous Technology for Optical Microscopy & Intelligent Characterization), an end-to-end framework that integrates foundation models to enable fully autonomous, zero-shot characterization of 2D materials. Our system integrates the vision foundation model (i.e., Segment Anything Model), large language models (i.e., ChatGPT), unsupervised clustering, and topological analysis to automate microscope control, sample scanning, image segmentation, and intelligent analysis through prompt engineering, eliminating the need for additional training. When analyzing typical MoS2 samples, our approach achieves 99.7% segmentation accuracy for single layer identification, which is equivalent to that of human experts. In addition, the integrated model is able to detect grain boundary slits that are challenging to identify with human eyes. Furthermore, the system retains robust accuracy despite variable conditions including defocus, color temperature fluctuations, and exposure variations. It is applicable to a broad spectrum of common 2D materials-including graphene, MoS2, WSe2, SnSe-regardless of whether they were fabricated via chemical vapor deposition or mechanical exfoliation. This work represents the implementation of foundation models to achieve autonomous analysis, establishing a scalable and data-efficient characterization paradigm that fundamentally transforms the approach to nanoscale materials research.
MatterTune: An Integrated, User-Friendly Platform for Fine-Tuning Atomistic Foundation Models to Accelerate Materials Simulation and Discovery
Authors: Lingyu Kong, Nima Shoghi, Guoxiang Hu, Pan Li, Victor Fung
Date: 2025-04-14 00:00:00

Geometric machine learning models such as graph neural networks have achieved remarkable success in recent years in chemical and materials science research for applications such as high-throughput virtual screening and atomistic simulations. The success of these models can be attributed to their ability to effectively learn latent representations of atomic structures directly from the training data. Conversely, this also results in high data requirements for these models, hindering their application to problems which are data sparse which are common in this domain. To address this limitation, there is a growing development in the area of pre-trained machine learning models which have learned general, fundamental, geometric relationships in atomistic data, and which can then be fine-tuned to much smaller application-specific datasets. In particular, models which are pre-trained on diverse, large-scale atomistic datasets have shown impressive generalizability and flexibility to downstream applications, and are increasingly referred to as atomistic foundation models. To leverage the untapped potential of these foundation models, we introduce MatterTune, a modular and extensible framework that provides advanced fine-tuning capabilities and seamless integration of atomistic foundation models into downstream materials informatics and simulation workflows, thereby lowering the barriers to adoption and facilitating diverse applications in materials science. In its current state, MatterTune supports a number of state-of-the-art foundation models such as ORB, MatterSim, JMP, and EquformerV2, and hosts a wide range of features including a modular and flexible design, distributed and customizable fine-tuning, broad support for downstream informatics tasks, and more.
MatWheel: Addressing Data Scarcity in Materials Science Through Synthetic Data
Authors: Wentao Li, Yizhe Chen, Jiangjie Qiu, Xiaonan Wang
Date: 2025-04-12 00:00:00
Tasks: Property Prediction

Data scarcity and the high cost of annotation have long been persistent challenges in the field of materials science. Inspired by its potential in other fields like computer vision, we propose the MatWheel framework, which train the material property prediction model using the synthetic data generated by the conditional generative model. We explore two scenarios: fully-supervised and semi-supervised learning. Using CGCNN for property prediction and Con-CDVAE as the conditional generative model, experiments on two data-scarce material property datasets from Matminer database are conducted. Results show that synthetic data has potential in extreme data-scarce scenarios, achieving performance close to or exceeding that of real samples in all two tasks. We also find that pseudo-labels have little impact on generated data quality. Future work will integrate advanced models and optimize generation conditions to boost the effectiveness of the materials data flywheel.
PriM: Principle-Inspired Material Discovery through Multi-Agent Collaboration
Authors: Zheyuan Lai, Yingming Pu
Date: 2025-04-09 00:00:00

Complex chemical space and limited knowledge scope with biases holds immense challenge for human scientists, yet in automated materials discovery. Existing intelligent methods relies more on numerical computation, leading to inefficient exploration and results with hard-interpretability. To bridge this gap, we introduce a principles-guided material discovery system powered by language inferential multi-agent system (MAS), namely PriM. Our framework integrates automated hypothesis generation with experimental validation in a roundtable system of MAS, enabling systematic exploration while maintaining scientific rigor. Based on our framework, the case study of nano helix demonstrates higher materials exploration rate and property value while providing transparent reasoning pathways. This approach develops an automated-and-transparent paradigm for material discovery, with broad implications for rational design of functional materials. Code is publicly available at our \href{https://github.com/amair-lab/PriM}{GitHub}.
PolyConf: Unlocking Polymer Conformation Generation through Hierarchical Generative Models
Authors: Fanmeng Wang, Wentao Guo, Qi Ou, Hongshuai Wang, Haitao Lin, Hongteng Xu, Zhifeng Gao
Date: 2025-04-11 00:00:00

Polymer conformation generation is a critical task that enables atomic-level studies of diverse polymer materials. While significant advances have been made in designing conformation generation methods for small molecules and proteins, these methods struggle to generate polymer conformations due to their unique structural characteristics. Meanwhile, the scarcity of polymer conformation datasets further limits the progress, making this important area largely unexplored. In this work, we propose PolyConf, a pioneering tailored polymer conformation generation method that leverages hierarchical generative models to unlock new possibilities. Specifically, we decompose the polymer conformation into a series of local conformations (i.e., the conformations of its repeating units), generating these local conformations through an autoregressive model, and then generating their orientation transformations via a diffusion model to assemble them into the complete polymer conformation. Moreover, we develop the first benchmark with a high-quality polymer conformation dataset derived from molecular dynamics simulations to boost related research in this area. The comprehensive evaluation demonstrates that PolyConf consistently outperforms existing conformation generation methods, thus facilitating advancements in polymer modeling and simulation.
Dynamical symmetries in the fluctuation-driven regime: an application of Noether's theorem to noisy dynamical systems
Authors: John J. Vastola
Date: 2025-04-13 00:00:00
Tasks: Decision Making

Noether's theorem provides a powerful link between continuous symmetries and conserved quantities for systems governed by some variational principle. Perhaps unfortunately, most dynamical systems of interest in neuroscience and artificial intelligence cannot be described by any such principle. On the other hand, nonequilibrium physics provides a variational principle that describes how fairly generic noisy dynamical systems are most likely to transition between two states; in this work, we exploit this principle to apply Noether's theorem, and hence learn about how the continuous symmetries of dynamical systems constrain their most likely trajectories. We identify analogues of the conservation of energy, momentum, and angular momentum, and briefly discuss examples of each in the context of models of decision-making, recurrent neural networks, and diffusion generative models.