pwc-archive/papers-with-abstracts huggingface dataset:
Monitoring biodiversity on highly reactive rock-paper-scissors models
Authors: D. Bazeia, M. J. B. Ferreira, B. F. de Oliveira, W. A. dos Santos
Date: 2025-04-16 00:00:00

This work investigates how biodiversity is affected in a cyclic spatial May-Leonard model with hierarchical and non-hierarchical rules. Here we propose a generalization of the traditional rock-paper-scissors model by considering highly reactive species, i. e., species that react in a stronger manner compared to the others in respect to either competition or reproduction. These two classes of models, called here Highly Competitive and Highly Reproductive models, may lead to hierarchical and non-hierarchical dynamics, depending on the number of highly reactive species. The fundamental feature of these models is the fact that hierarchical models may as well support biodiversity, however, with a higher probability of extinction than the non-hierarchical ones, which are in fact more robust. This analysis is done by evaluating the probability of extinction as a function of mobility. In particular, we have analyzed how the dominance scheme changes depending on the highly reactive species for non-hierarchical models, where the findings lead to the conclusion that highly reactive species are usually at a disadvantage compared to the others. Moreover, we have investigated the power spectrum and the characteristic length of each species, including more information on the behavior of the several systems considered in the present work.
Rhythm Generation, Robustness, and Control in Stick Insect Locomotion: Modeling and Analysis
Authors: Zahra Aminzare, Jonathan E. Rubin
Date: 2025-04-14 00:00:00
Tasks: Rhythm

Stick insect stepping patterns have been studied for insights about locomotor rhythm generation and control, because the underlying neural system is relatively accessible experimentally and produces a variety of rhythmic outputs. Harnessing the experimental identification of effective interactions among neuronal units involved in stick insect stepping pattern generation, previous studies proposed computational models simulating aspects of stick insect locomotor activity. While these models generate diverse stepping patterns and transitions between them, there has not been an in-depth analysis of the mechanisms underlying their dynamics. In this study, we focus on modeling rhythm generation by the neurons associated with the protraction-retraction, levitation-depression, and extension-flexion antagonistic muscle pairs of the mesothoracic (middle) leg of stick insects. Our model features a reduced central pattern generator (CPG) circuit for each joint and includes synaptic interactions among the CPGs; we also consider extensions such as the inclusion of motoneuron pools controlled by the CPG components. The resulting network is described by an 18-dimensional system of ordinary differential equations. We use fast-slow decomposition, projection into interacting phase planes, and a heavy reliance on input-dependent nullclines to analyze this model. Specifically, we identify and elucidate dynamic mechanisms capable of generating a stepping rhythm, with a sequence of biologically constrained phase relationships, in a three-joint stick insect limb model. Furthermore, we explain the robustness to parameter changes and tunability of these patterns. In particular, the model allows us to identify possible mechanisms by which neuromodulatory and top-down effects could tune stepping pattern output frequency.
ChemKANs for Combustion Chemistry Modeling and Acceleration
Authors: Benjamin C. Koenig, Suyong Kim, Sili Deng
Date: 2025-04-17 00:00:00
Tasks: Inductive Bias, Kolmogorov-Arnold Networks

Efficient chemical kinetic model inference and application for combustion problems is challenging due to large ODE systems and wideley separated time scales. Machine learning techniques have been proposed to streamline these models, though strong nonlinearity and numerical stiffness combined with noisy data sources makes their application challenging. The recently developed Kolmogorov-Arnold Networks (KANs) and KAN ordinary differential equations (KAN-ODEs) have been demonstrated as powerful tools for scientific applications thanks to their rapid neural scaling, improved interpretability, and smooth activation functions. Here, we develop ChemKANs by augmenting the KAN-ODE framework with physical knowledge of the flow of information through the relevant kinetic and thermodynamic laws, as well as an elemental conservation loss term. This novel framework encodes strong inductive bias that enables streamlined training and higher accuracy predictions, while facilitating parameter sparsity through full sharing of information across all inputs and outputs. In a model inference investigation, we find that ChemKANs exhibit no overfitting or model degradation when tasked with extracting predictive models from data that is both sparse and noisy, a task that a standard DeepONet struggles to accomplish. Next, we find that a remarkably parameter-lean ChemKAN (only 344 parameters) can accurately represent hydrogen combustion chemistry, providing a 2x acceleration over the detailed chemistry in a solver that is generalizable to larger-scale turbulent flow simulations. These demonstrations indicate potential for ChemKANs in combustion physics and chemical kinetics, and demonstrate the scalability of generic KAN-ODEs in significantly larger and more numerically challenging problems than previously studied.
Generative Deep Learning Framework for Inverse Design of Fuels
Authors: Kiran K. Yalamanchi, Pinaki Pal, Balaji Mohan, Abdullah S. AlRamadan, Jihad A. Badra, Yuanjiang Pei
Date: 2025-04-16 00:00:00
Tasks: Deep Learning, Navigate, Property Prediction

In the present work, a generative deep learning framework combining a Co-optimized Variational Autoencoder (Co-VAE) architecture with quantitative structure-property relationship (QSPR) techniques is developed to enable accelerated inverse design of fuels. The Co-VAE integrates a property prediction component coupled with the VAE latent space, enhancing molecular reconstruction and accurate estimation of Research Octane Number (RON) (chosen as the fuel property of interest). A subset of the GDB-13 database, enriched with a curated RON database, is used for model training. Hyperparameter tuning is further utilized to optimize the balance among reconstruction fidelity, chemical validity, and RON prediction. An independent regression model is then used to refine RON prediction, while a differential evolution algorithm is employed to efficiently navigate the VAE latent space and identify promising fuel molecule candidates with high RON. This methodology addresses the limitations of traditional fuel screening approaches by capturing complex structure-property relationships within a comprehensive latent representation. The generative model provides a flexible tool for systematically exploring vast chemical spaces, paving the way for discovering fuels with superior anti-knock properties. The demonstrated approach can be readily extended to incorporate additional fuel properties and synthesizability criteria to enhance applicability and reliability for de novo design of new fuels.
FEAT: Free energy Estimators with Adaptive Transport
Authors: Jiajun He, Yuanqi Du, Francisco Vargas, Yuanqing Wang, Carla P. Gomes, José Miguel Hernández-Lobato, Eric Vanden-Eijnden
Date: 2025-04-15 00:00:00

We present Free energy Estimators with Adaptive Transport (FEAT), a novel framework for free energy estimation -- a critical challenge across scientific domains. FEAT leverages learned transports implemented via stochastic interpolants and provides consistent, minimum-variance estimators based on escorted Jarzynski equality and controlled Crooks theorem, alongside variational upper and lower bounds on free energy differences. Unifying equilibrium and non-equilibrium methods under a single theoretical framework, FEAT establishes a principled foundation for neural free energy calculations. Experimental validation on toy examples, molecular simulations, and quantum field theory demonstrates improvements over existing learning-based methods.
Uncertainty Quantification in Graph Neural Networks with Shallow Ensembles
Authors: Tirtha Vinchurkar, Kareem Abdelmaqsoud, John R. Kitchin
Date: 2025-04-17 00:00:00
Tasks: Active Learning, Uncertainty Quantification

Machine-learned potentials (MLPs) have revolutionized materials discovery by providing accurate and efficient predictions of molecular and material properties. Graph Neural Networks (GNNs) have emerged as a state-of-the-art approach due to their ability to capture complex atomic interactions. However, GNNs often produce unreliable predictions when encountering out-of-domain data and it is difficult to identify when that happens. To address this challenge, we explore Uncertainty Quantification (UQ) techniques, focusing on Direct Propagation of Shallow Ensembles (DPOSE) as a computationally efficient alternative to deep ensembles. By integrating DPOSE into the SchNet model, we assess its ability to provide reliable uncertainty estimates across diverse Density Functional Theory datasets, including QM9, OC20, and Gold Molecular Dynamics. Our findings often demonstrate that DPOSE successfully distinguishes between in-domain and out-of-domain samples, exhibiting higher uncertainty for unobserved molecule and material classes. This work highlights the potential of lightweight UQ methods in improving the robustness of GNN-based materials modeling and lays the foundation for future integration with active learning strategies.
Control of Rayleigh-Bénard Convection: Effectiveness of Reinforcement Learning in the Turbulent Regime
Authors: Thorben Markmann, Michiel Straat, Sebastian Peitz, Barbara Hammer
Date: 2025-04-16 00:00:00
Tasks: Reinforcement Learning (RL)

Data-driven flow control has significant potential for industry, energy systems, and climate science. In this work, we study the effectiveness of Reinforcement Learning (RL) for reducing convective heat transfer in the 2D Rayleigh-B\'enard Convection (RBC) system under increasing turbulence. We investigate the generalizability of control across varying initial conditions and turbulence levels and introduce a reward shaping technique to accelerate the training. RL agents trained via single-agent Proximal Policy Optimization (PPO) are compared to linear proportional derivative (PD) controllers from classical control theory. The RL agents reduced convection, measured by the Nusselt Number, by up to 33% in moderately turbulent systems and 10% in highly turbulent settings, clearly outperforming PD control in all settings. The agents showed strong generalization performance across different initial conditions and to a significant extent, generalized to higher degrees of turbulence. The reward shaping improved sample efficiency and consistently stabilized the Nusselt Number to higher turbulence levels.
Fine Flood Forecasts: Incorporating local data into global models through fine-tuning
Authors: Emil Ryd, Grey Nearing
Date: 2025-04-17 00:00:00

Floods are the most common form of natural disaster and accurate flood forecasting is essential for early warning systems. Previous work has shown that machine learning (ML) models are a promising way to improve flood predictions when trained on large, geographically-diverse datasets. This requirement of global training can result in a loss of ownership for national forecasters who cannot easily adapt the models to improve performance in their region, preventing ML models from being operationally deployed. Furthermore, traditional hydrology research with physics-based models suggests that local data -- which in many cases is only accessible to local agencies -- is valuable for improving model performance. To address these concerns, we demonstrate a methodology of pre-training a model on a large, global dataset and then fine-tuning that model on data from individual basins. This results in performance increases, validating our hypothesis that there is extra information to be captured in local data. In particular, we show that performance increases are most significant in watersheds that underperform during global training. We provide a roadmap for national forecasters who wish to take ownership of global models using their own data, aiming to lower the barrier to operational deployment of ML-based hydrological forecast systems.
FACT: Foundation Model for Assessing Cancer Tissue Margins with Mass Spectrometry
Authors: Mohammad Farahmand, Amoon Jamzad, Fahimeh Fooladgar, Laura Connolly, Martin Kaufmann, Kevin Yi Mi Ren, John Rudan, Doug McKay, Gabor Fichtinger, Parvin Mousavi
Date: 2025-04-15 00:00:00
Tasks: Triplet

Purpose: Accurately classifying tissue margins during cancer surgeries is crucial for ensuring complete tumor removal. Rapid Evaporative Ionization Mass Spectrometry (REIMS), a tool for real-time intraoperative margin assessment, generates spectra that require machine learning models to support clinical decision-making. However, the scarcity of labeled data in surgical contexts presents a significant challenge. This study is the first to develop a foundation model tailored specifically for REIMS data, addressing this limitation and advancing real-time surgical margin assessment. Methods: We propose FACT, a Foundation model for Assessing Cancer Tissue margins. FACT is an adaptation of a foundation model originally designed for text-audio association, pretrained using our proposed supervised contrastive approach based on triplet loss. An ablation study is performed to compare our proposed model against other models and pretraining methods. Results: Our proposed model significantly improves the classification performance, achieving state-of-the-art performance with an AUROC of $82.4\% \pm 0.8$. The results demonstrate the advantage of our proposed pretraining method and selected backbone over the self-supervised and semi-supervised baselines and alternative models. Conclusion: Our findings demonstrate that foundation models, adapted and pretrained using our novel approach, can effectively classify REIMS data even with limited labeled examples. This highlights the viability of foundation models for enhancing real-time surgical margin assessment, particularly in data-scarce clinical environments.
Systemic risk mitigation in supply chains through network rewiring
Authors: Giacomo Zelbi, Leonardo Niccolò Ialongo, Stefan Thurner
Date: 2025-04-17 00:00:00

The networked nature of supply chains makes them susceptible to systemic risk, where local firm failures can propagate through firm interdependencies that can lead to cascading supply chain disruptions. The systemic risk of supply chains can be quantified and is closely related to the topology and dynamics of supply chain networks (SCN). How different network properties contribute to this risk remains unclear. Here, we ask whether systemic risk can be significantly reduced by strategically rewiring supplier-customer links. In doing so, we understand the role of specific endogenously emerged network structures and to what extent the observed systemic risk is a result of fundamental properties of the dynamical system. We minimize systemic risk through rewiring by employing a method from statistical physics that respects firm-level constraints to production. Analyzing six specific subnetworks of the national SCNs of Ecuador and Hungary, we demonstrate that systemic risk can be considerably mitigated by 16-50% without reducing the production output of firms. A comparison of network properties before and after rewiring reveals that this risk reduction is achieved by changing the connectivity in non-trivial ways. These results suggest that actual SCN topologies carry unnecessarily high levels of systemic risk. We discuss the possibility of devising policies to reduce systemic risk through minimal, targeted interventions in supply chain networks through market-based incentives.
Featuremetric benchmarking: Quantum computer benchmarks based on circuit features
Authors: Timothy Proctor, Anh Tran, Xingxin Liu, Aditya Dhumuntarao, Stefan Seritan, Alaina Green, Norbert M Linke
Date: 2025-04-17 00:00:00
Tasks: Benchmarking

Benchmarks that concisely summarize the performance of many-qubit quantum computers are essential for measuring progress towards the goal of useful quantum computation. In this work, we present a benchmarking framework that is based on quantifying how a quantum computer's performance on quantum circuits varies as a function of features of those circuits, such as circuit depth, width, two-qubit gate density, problem input size, or algorithmic depth. Our featuremetric benchmarking framework generalizes volumetric benchmarking -- a widely-used methodology that quantifies performance versus circuit width and depth -- and we show that it enables richer and more faithful models of quantum computer performance. We demonstrate featuremetric benchmarking with example benchmarks run on IBM Q and IonQ systems of up to 27 qubits, and we show how to produce performance summaries from the data using Gaussian process regression. Our data analysis methods are also of interest in the special case of volumetric benchmarking, as they enable the creation of intuitive two-dimensional capability regions using data from few circuits.
Standardization of Multi-Objective QUBOs
Authors: Loong Kuan Lee, Thore Thassilo Gerlach, Nico Piatkowski
Date: 2025-04-16 00:00:00

Multi-objective optimization involving Quadratic Unconstrained Binary Optimization (QUBO) problems arises in various domains. A fundamental challenge in this context is the effective balancing of multiple objectives, each potentially operating on very different scales. This imbalance introduces complications such as the selection of appropriate weights when scalarizing multiple objectives into a single objective function. In this paper, we propose a novel technique for scaling QUBO objectives that uses an exact computation of the variance of each individual QUBO objective. By scaling each objective to have unit variance, we align all objectives onto a common scale, thereby allowing for more balanced solutions to be found when scalarizing the objectives with equal weights, as well as potentially assisting in the search or choice of weights during scalarization. Finally, we demonstrate its advantages through empirical evaluations on various multi-objective optimization problems. Our results are noteworthy since manually selecting scalarization weights is cumbersome, and reliable, efficient solutions are scarce.
Predictive control of blast furnace temperature in steelmaking with hybrid depth-infused quantum neural networks
Authors: Nayoung Lee, Minsoo Shin, Asel Sagingalieva, Ayush Joshi Tripathi, Karan Pinto, Alexey Melnikov
Date: 2025-04-16 00:00:00
Tasks: Prediction, Quantum Machine Learning

Accurate prediction and stabilization of blast furnace temperatures are crucial for optimizing the efficiency and productivity of steel production. Traditional methods often struggle with the complex and non-linear nature of the temperature fluctuations within blast furnaces. This paper proposes a novel approach that combines hybrid quantum machine learning with pulverized coal injection control to address these challenges. By integrating classical machine learning techniques with quantum computing algorithms, we aim to enhance predictive accuracy and achieve more stable temperature control. For this we utilized a unique prediction-based optimization method. Our method leverages quantum-enhanced feature space exploration and the robustness of classical regression models to forecast temperature variations and optimize pulverized coal injection values. Our results demonstrate a significant improvement in prediction accuracy over 25 percent and our solution improved temperature stability to +-7.6 degrees of target range from the earlier variance of +-50 degrees, highlighting the potential of hybrid quantum machine learning models in industrial steel production applications.
Particle-Hole Creation in Condensed Matter: A Conceptual Framework for Modeling Money-Debt Dynamics in Economics
Authors: Bumned Soodchomshom
Date: 2025-04-15 00:00:00

We propose a field-theoretic framework that models money-debt dynamics in economic systems through a direct analogy to particle-hole creation in condensed matter physics. In this formulation, issuing credit generates a symmetric pair-money as a particle-like excitation and debt as its hole-like counterpart-embedded within a monetary vacuum field. The model is formalized via a second-quantized Hamiltonian that incorporates time-dependent perturbations to represent real-world effects such as interest and profit, which drive asymmetry and systemic imbalance. This framework successfully captures both macroeconomic phenomena, including quantitative easing (QE) and gold-backed monetary regimes, and microeconomic credit creation, under a unified quantum-like formalism. In particular, QE is interpreted as generating entangled-like pairs of currency and bonds, exhibiting systemic correlations akin to nonlocal quantum interactions. Asset-backed systems, on the other hand, are modeled as coherent superpositions that collapse upon use. This approach provides physicists with a rigorous and intuitive toolset to analyze economic behavior using many-body theory, laying the groundwork for a new class of models in econophysics and interdisciplinary field analysis.
Anemia, weight, and height among children under five in Peru from 2007 to 2022: A Panel Data analysis
Authors: Luis-Felipe Arizmendi, Carlos De la Torre-Domingo, Erick W. Rengifo
Date: 2025-04-17 00:00:00
Tasks: Econometrics

Econometrics in general, and Panel Data methods in particular, are becoming crucial in Public Health Economics and Social Policy analysis. In this discussion paper, we employ a helpful approach of Feasible Generalized Least Squares (FGLS) to assess if there are statistically relevant relationships between hemoglobin (adjusted to sea-level), weight, and height from 2007 to 2022 in children up to five years of age in Peru. By using this method, we may find a tool that allows us to confirm if the relationships considered between the target variables by the Peruvian agencies and authorities are in the right direction to fight against chronic malnutrition and stunting.
Can Moran Eigenvectors Improve Machine Learning of Spatial Data? Insights from Synthetic Data Validation
Authors: ZiQi Li, Zhan Peng
Date: 2025-04-16 00:00:00

Moran Eigenvector Spatial Filtering (ESF) approaches have shown promise in accounting for spatial effects in statistical models. Can this extend to machine learning? This paper examines the effectiveness of using Moran Eigenvectors as additional spatial features in machine learning models. We generate synthetic datasets with known processes involving spatially varying and nonlinear effects across two different geometries. Moran Eigenvectors calculated from different spatial weights matrices, with and without a priori eigenvector selection, are tested. We assess the performance of popular machine learning models, including Random Forests, LightGBM, XGBoost, and TabNet, and benchmark their accuracies in terms of cross-validated R2 values against models that use only coordinates as features. We also extract coefficients and functions from the models using GeoShapley and compare them with the true processes. Results show that machine learning models using only location coordinates achieve better accuracies than eigenvector-based approaches across various experiments and datasets. Furthermore, we discuss that while these findings are relevant for spatial processes that exhibit positive spatial autocorrelation, they do not necessarily apply when modeling network autocorrelation and cases with negative spatial autocorrelation, where Moran Eigenvectors would still be useful.