pwc-archive/papers-with-abstracts huggingface dataset:
From empirical brain networks towards modeling music perception -- a perspective
Authors: Jakub Sawicki
Date: 2025-04-10 00:00:00

This perspective article investigates how auditory stimuli influence neural network dynamics using the FitzHugh-Nagumo (FHN) model and empirical brain connectivity data. Results show that synchronization is sensitive to both the frequency and amplitude of auditory input, with synchronization enhanced when input frequencies align with the system's intrinsic frequencies. Increased stimulus amplitude broadens the synchronization range governed by a delicate interplay involving the network's topology, the spatial location of the input, and the frequency characteristics of the cortical input signals. This perspective article also reveals that brain activity alternates between synchronized and desynchronized states, reflecting critical dynamics and phase transitions in neural networks. Notably, gamma-band synchronization is crucial for processing music, with coherence peaking in this frequency range. The findings emphasize the role of structural connectivity and network topology in modulating synchronization, providing insights into how music perception engages brain networks. This perspective article offers a computational framework for understanding neural mechanisms in music perception, with potential implications for cognitive neuroscience and music psychology.
Discovering dynamical laws for speech gestures
Authors: Sam Kirkham
Date: 2025-04-07 00:00:00
Tasks: Model Discovery, Symbolic Regression

A fundamental challenge in the cognitive sciences is discovering the dynamics that govern behaviour. Take the example of spoken language, which is characterised by a highly variable and complex set of physical movements that map onto the small set of cognitive units that comprise language. What are the fundamental dynamical principles behind the movements that structure speech production? In this study, we discover models in the form of symbolic equations that govern articulatory gestures during speech. A sparse symbolic regression algorithm is used to discover models from kinematic data on the tongue and lips. We explore these candidate models using analytical techniques and numerical simulations, and find that a second-order linear model achieves high levels of accuracy, but a nonlinear force is required to properly model articulatory dynamics in approximately one third of cases. This supports the proposal that an autonomous, nonlinear, second-order differential equation is a viable dynamical law for articulatory gestures in speech. We conclude by identifying future opportunities and obstacles in data-driven model discovery and outline prospects for discovering the dynamical principles that govern language, brain and behaviour.
Reservoir Computing with a Single Oscillating Gas Bubble: Emphasizing the Chaotic Regime
Authors: Hend Abdel-Ghani, A. H. Abbas, Ivan S. Maksymov
Date: 2025-03-25 00:00:00
Tasks: Benchmarking, Learning Theory

The rising computational and energy demands of artificial intelligence systems urge the exploration of alternative software and hardware solutions that exploit physical effects for computation. According to machine learning theory, a neural network-based computational system must exhibit nonlinearity to effectively model complex patterns and relationships. This requirement has driven extensive research into various nonlinear physical systems to enhance the performance of neural networks. In this paper, we propose and theoretically validate a reservoir computing system based on a single bubble trapped within a bulk of liquid. By applying an external acoustic pressure wave to both encode input information and excite the complex nonlinear dynamics, we showcase the ability of this single-bubble reservoir computing system to forecast complex benchmarking time series and undertake classification tasks with high accuracy. Specifically, we demonstrate that a chaotic physical regime of bubble oscillation proves to be the most effective for this kind of computations.
Hybrid machine learning data assimilation for marine biogeochemistry
Authors: Ieuan Higgs, Ross Bannister, Jozef Skákala, Alberto Carrassi, Stefano Ciavatta
Date: 2025-04-07 00:00:00
Tasks: Hybrid Machine Learning

Marine biogeochemistry models are critical for forecasting, as well as estimating ecosystem responses to climate change and human activities. Data assimilation (DA) improves these models by aligning them with real-world observations, but marine biogeochemistry DA faces challenges due to model complexity, strong nonlinearity, and sparse, uncertain observations. Existing DA methods applied to marine biogeochemistry struggle to update unobserved variables effectively, while ensemble-based methods are computationally too expensive for high-complexity marine biogeochemistry models. This study demonstrates how machine learning (ML) can improve marine biogeochemistry DA by learning statistical relationships between observed and unobserved variables. We integrate ML-driven balancing schemes into a 1D prototype of a system used to forecast marine biogeochemistry in the North-West European Shelf seas. ML is applied to predict (i) state-dependent correlations from free-run ensembles and (ii), in an ``end-to-end'' fashion, analysis increments from an Ensemble Kalman Filter. Our results show that ML significantly enhances updates for previously not-updated variables when compared to univariate schemes akin to those used operationally. Furthermore, ML models exhibit moderate transferability to new locations, a crucial step toward scaling these methods to 3D operational systems. We conclude that ML offers a clear pathway to overcome current computational bottlenecks in marine biogeochemistry DA and that refining transferability, optimizing training data sampling, and evaluating scalability for large-scale marine forecasting, should be future research priorities.
Mass Balance Approximation of Unfolding Improves Potential-Like Methods for Protein Stability Predictions
Authors: Ivan Rossi, Guido Barducci, Tiziana Sanavia, Paola Turina, Emidio Capriotti, Piero Fariselli
Date: 2025-04-09 00:00:00
Tasks: Drug Discovery

The prediction of protein stability changes following single-point mutations plays a pivotal role in computational biology, particularly in areas like drug discovery, enzyme reengineering, and genetic disease analysis. Although deep-learning strategies have pushed the field forward, their use in standard workflows remains limited due to resource demands. Conversely, potential-like methods are fast, intuitive, and efficient. Yet, these typically estimate Gibbs free energy shifts without considering the free-energy variations in the unfolded protein state, an omission that may breach mass balance and diminish accuracy. This study shows that incorporating a mass-balance correction (MBC) to account for the unfolded state significantly enhances these methods. While many machine learning models partially model this balance, our analysis suggests that a refined representation of the unfolded state may improve the predictive performance.
A Solid-State Nanopore Signal Generator for Training Machine Learning Models
Authors: Jaise Johnson, Chinmayi R Galigekere, Manoj M Varma
Date: 2025-04-07 00:00:00
Tasks: Benchmarking, Event Detection

Translocation event detection from raw nanopore current signals is a fundamental step in nanopore signal analysis. Traditional data analysis methods rely on user-defined parameters to extract event information, making the interpretation of experimental results sensitive to parameter choice. While Machine Learning (ML) has seen widespread adoption across various scientific fields, its potential remains underexplored in solid-state nanopore research. In this work, we introduce a nanopore signal generator capable of producing extensive synthetic datasets for machine learning applications and benchmarking nanopore signal analysis platforms. Using this generator, we train deep learning models to detect translocation events directly from raw signals, achieving over 99% true event detection with minimal false positives.
Predicting Soil Macronutrient Levels: A Machine Learning Approach Models Trained on pH, Conductivity, and Average Power of Acid-Base Solutions
Authors: Mridul Kumar, Deepali Jain, Zeeshan Saifi, Soami Daya Krishnananda
Date: 2025-04-05 00:00:00

Soil macronutrients, particularly potassium ions (K$^+$), are indispensable for plant health, underpinning various physiological and biological processes, and facilitating the management of both biotic and abiotic stresses. Deficient macronutrient content results in stunted growth, delayed maturation, and increased vulnerability to environmental stressors, thereby accentuating the imperative for precise soil nutrient monitoring. Traditional techniques such as chemical assays, atomic absorption spectroscopy, inductively coupled plasma optical emission spectroscopy, and electrochemical methods, albeit advanced, are prohibitively expensive and time-intensive, thus unsuitable for real-time macronutrient assessment. In this study, we propose an innovative soil testing protocol utilizing a dataset derived from synthetic solutions to model soil behaviour. The dataset encompasses physical properties including conductivity and pH, with a concentration on three key macronutrients: nitrogen (N), phosphorus (P), and potassium (K). Four machine learning algorithms were applied to the dataset, with random forest regressors and neural networks being selected for the prediction of soil nutrient concentrations. Comparative analysis with laboratory soil testing results revealed prediction errors of 23.6% for phosphorus and 16% for potassium using the random forest model, and 26.3% for phosphorus and 21.8% for potassium using the neural network model. This methodology illustrates a cost-effective and efficacious strategy for real-time soil nutrient monitoring, offering substantial advancements over conventional techniques and enhancing the capability to sustain optimal nutrient levels conducive to robust crop growth.
Accurate Ab-initio Neural-network Solutions to Large-Scale Electronic Structure Problems
Authors: Michael Scherbela, Nicholas Gao, Philipp Grohs, Stephan Günnemann
Date: 2025-04-08 00:00:00
Tasks: Variational Monte Carlo

We present finite-range embeddings (FiRE), a novel wave function ansatz for accurate large-scale ab-initio electronic structure calculations. Compared to contemporary neural-network wave functions, FiRE reduces the asymptotic complexity of neural-network variational Monte Carlo (NN-VMC) by $\sim n_\text{el}$, the number of electrons. By restricting electron-electron interactions within the neural network, FiRE accelerates all key operations -- sampling, pseudopotentials, and Laplacian computations -- resulting in a real-world $10\times$ acceleration in now-feasible 180-electron calculations. We validate our method's accuracy on various challenging systems, including biochemical compounds, conjugated hydrocarbons, and organometallic compounds. On these systems, FiRE's energies are consistently within chemical accuracy of the most reliable data, including experiments, even in cases where high-accuracy methods such as CCSD(T), AFQMC, or contemporary NN-VMC fall short. With these improvements in both runtime and accuracy, FiRE represents a new `gold-standard' method for fast and accurate large-scale ab-initio calculations, potentially enabling new computational studies in fields like quantum chemistry, solid-state physics, and material design.
An optimal baseline selection methodology for data-driven damage detection and temperature compensation in acousto-ultrasonics
Authors: M-A Torres-Arredondo, Julián Sierra-Pérez, Guénaël Cabanes
Date: 2025-03-24 00:00:00
Tasks: Structural Health Monitoring

The global trends in the construction of modern structures require the integration of sensors together with data recording and analysis modules so that their integrity can be continuously monitored for safe-life, economic and ecological reasons. This process of measuring and analyzing the data from a distributed sensor network all over a structural system in order to quantify its condition is known as structural health monitoring (SHM). Guided ultrasonic wave-based techniques are increasingly being adapted and used in several SHM systems which benefit from built-in transduction, large inspection ranges, and high sensitivity to small flaws. Nonetheless, for the design of a trustworthy health monitoring system, a vast amount of information regarding the inherent physical characteristics of the sources and their propagation and interaction across the structure is crucial. Moreover, any SHM system which is expected to transition to field operation must take into account the influence of environmental and operational changes which cause modifications in the stiffness and damping of the structure and consequently modify its dynamic behaviour. On that account, special attention is paid in this paper to the development of an efficient SHM methodology where robust signal processing and pattern recognition techniques are integrated for the correct interpretation of complex ultrasonic waves within the context of damage detection and identification. The methodology is based on an acousto-ultrasonics technique where the discrete wavelet transform is evaluated for feature extraction and selection, linear principal component analysis for data-driven modelling and selforganizing maps for a two-level clustering under the principle of local density. At the end, the methodology is experimentally demonstrated and results show that all the damages were detectable and identifiable.
asKAN: Active Subspace embedded Kolmogorov-Arnold Network
Authors: Zhiteng Zhou, Zhaoyue Xu, Yi Liu, Shizhao Wang
Date: 2025-04-07 00:00:00

The Kolmogorov-Arnold Network (KAN) has emerged as a promising neural network architecture for small-scale AI+Science applications. However, it suffers from inflexibility in modeling ridge functions, which is widely used in representing the relationships in physical systems. This study investigates this inflexibility through the lens of the Kolmogorov-Arnold theorem, which starts the representation of multivariate functions from constructing the univariate components rather than combining the independent variables. Our analysis reveals that incorporating linear combinations of independent variables can substantially simplify the network architecture in representing the ridge functions. Inspired by this finding, we propose active subspace embedded KAN (asKAN), a hierarchical framework that synergizes KAN's function representation with active subspace methodology. The architecture strategically embeds active subspace detection between KANs, where the active subspace method is used to identify the primary ridge directions and the independent variables are adaptively projected onto these critical dimensions. The proposed asKAN is implemented in an iterative way without increasing the number of neurons in the original KAN. The proposed method is validated through function fitting, solving the Poisson equation, and reconstructing sound field. Compared with KAN, asKAN significantly reduces the error using the same network architecture. The results suggest that asKAN enhances the capability of KAN in fitting and solving equations in the form of ridge functions.
PINNverse: Accurate parameter estimation in differential equations from noisy data with constrained physics-informed neural networks
Authors: Marius Almanstötter, Roman Vetter, Dagmar Iber
Date: 2025-04-07 00:00:00
Tasks: parameter estimation

Parameter estimation for differential equations from measured data is an inverse problem prevalent across quantitative sciences. Physics-Informed Neural Networks (PINNs) have emerged as effective tools for solving such problems, especially with sparse measurements and incomplete system information. However, PINNs face convergence issues, stability problems, overfitting, and complex loss function design. Here we introduce PINNverse, a training paradigm that addresses these limitations by reformulating the learning process as a constrained differential optimization problem. This approach achieves a dynamic balance between data loss and differential equation residual loss during training while preventing overfitting. PINNverse combines the advantages of PINNs with the Modified Differential Method of Multipliers to enable convergence on any point on the Pareto front. We demonstrate robust and accurate parameter estimation from noisy data in four classical ODE and PDE models from physics and biology. Our method enables accurate parameter inference also when the forward problem is expensive to solve.
DeepOHeat-v1: Efficient Operator Learning for Fast and Trustworthy Thermal Simulation and Optimization in 3D-IC Design
Authors: Xinling Yu, Ziyue Liu, Hai Li, Yixing Li, Xin Ai, Zhiyu Zeng, Ian Young, Zheng Zhang
Date: 2025-04-04 00:00:00
Tasks: GPU, Kolmogorov-Arnold Networks, Operator learning

Thermal analysis is crucial in three-dimensional integrated circuit (3D-IC) design due to increased power density and complex heat dissipation paths. Although operator learning frameworks such as DeepOHeat have demonstrated promising preliminary results in accelerating thermal simulation, they face critical limitations in prediction capability for multi-scale thermal patterns, training efficiency, and trustworthiness of results during design optimization. This paper presents DeepOHeat-v1, an enhanced physics-informed operator learning framework that addresses these challenges through three key innovations. First, we integrate Kolmogorov-Arnold Networks with learnable activation functions as trunk networks, enabling an adaptive representation of multi-scale thermal patterns. This approach achieves a $1.25\times$ and $6.29\times$ reduction in error in two representative test cases. Second, we introduce a separable training method that decomposes the basis function along the coordinate axes, achieving $62\times$ training speedup and $31\times$ GPU memory reduction in our baseline case, and enabling thermal analysis at resolutions previously infeasible due to GPU memory constraints. Third, we propose a confidence score to evaluate the trustworthiness of the predicted results, and further develop a hybrid optimization workflow that combines operator learning with finite difference (FD) using Generalized Minimal Residual (GMRES) method for incremental solution refinement, enabling efficient and trustworthy thermal optimization. Experimental results demonstrate that DeepOHeat-v1 achieves accuracy comparable to optimization using high-fidelity finite difference solvers, while speeding up the entire optimization process by $70.6\times$ in our test cases, effectively minimizing the peak temperature through optimal placement of heat-generating components.
Harnessing Equivariance: Modeling Turbulence with Graph Neural Networks
Authors: Marius Kurz, Andrea Beck, Benjamin Sanderse
Date: 2025-04-10 00:00:00
Tasks: Reinforcement Learning (RL)

This work proposes a novel methodology for turbulence modeling in Large Eddy Simulation (LES) based on Graph Neural Networks (GNNs), which embeds the discrete rotational, reflectional and translational symmetries of the Navier-Stokes equations into the model architecture. In addition, suitable invariant input and output spaces are derived that allow the GNN models to be embedded seamlessly into the LES framework to obtain a symmetry-preserving simulation setup. The suitability of the proposed approach is investigated for two canonical test cases: Homogeneous Isotropic Turbulence (HIT) and turbulent channel flow. For both cases, GNN models are trained successfully in actual simulations using Reinforcement Learning (RL) to ensure that the models are consistent with the underlying LES formulation and discretization. It is demonstrated for the HIT case that the resulting GNN-based LES scheme recovers rotational and reflectional equivariance up to machine precision in actual simulations. At the same time, the stability and accuracy remain on par with non-symmetry-preserving machine learning models that fail to obey these properties. The same modeling strategy translates well to turbulent channel flow, where the GNN model successfully learns the more complex flow physics and is able to recover the turbulent statistics and Reynolds stresses. It is shown that the GNN model learns a zonal modeling strategy with distinct behaviors in the near-wall and outer regions. The proposed approach thus demonstrates the potential of GNNs for turbulence modeling, especially in the context of LES and RL.
A Novel Deep Learning Approach for Emulating Computationally Expensive Postfire Debris Flows
Authors: Palak Patel, Luke McGuire, Abani Patra
Date: 2025-04-10 00:00:00
Tasks: Deep Learning, Uncertainty Quantification

Traditional physics-based models of geophysical flows, such as debris flows and landslides that pose significant risks to human lives and infrastructure are computationally expensive, limiting their utility for large-scale parameter sweeps, uncertainty quantification, inversions or real-time applications. This study presents an efficient alternative, a deep learning-based surrogate model built using a modified U-Net architecture to predict the dynamics of runoff-generated debris flows across diverse terrain based on data from physics based simulations. The study area is divided into smaller patches for localized predictions using a patch-predict-stitch methodology (complemented by limited global data to accelerate training). The patches are then combined to reconstruct spatially continuous flow maps, ensuring scalability for large domains. To enable fast training using limited expensive simulations, the deep learning model was trained on data from an ensemble of physics based simulations using parameters generated via Latin Hypercube Sampling and validated on unseen parameter sets and terrain, achieving maximum pointwise errors below 10% and robust generalization. Uncertainty quantification using Monte Carlo methods are enabled using the validated surrogate, which can facilitate probabilistic hazard assessments. This study highlights the potential of deep learning surrogates as powerful tools for geophysical flow analysis, enabling computationally efficient and reliable probabilistic hazard map predictions.