pwc-archive/papers-with-abstracts huggingface dataset:
AstroVisBench: A Code Benchmark for Scientific Computing and Visualization in Astronomy
Authors: Sebastian Antony Joseph, Syed Murtaza Husain, Stella S. R. Offner, Stéphanie Juneau, Paul Torrey, Adam S. Bolton, Juan P. Farias, Niall Gaffney, Greg Durrett, Junyi Jessy Li
Date: 2025-05-26 00:00:00
Tasks: Astronomy

Large Language Models (LLMs) are being explored for applications in scientific research, including their capabilities to synthesize literature, answer research questions, generate research ideas, and even conduct computational experiments. Ultimately, our goal is for these to help scientists derive novel scientific insights. In many areas of science, such insights often arise from processing and visualizing data to understand its patterns. However, evaluating whether an LLM-mediated scientific workflow produces outputs conveying the correct scientific insights is challenging to evaluate and has not been addressed in past work. We introduce AstroVisBench, the first benchmark for both scientific computing and visualization in the astronomy domain. AstroVisBench judges a language model's ability to both (1) create astronomy-specific workflows to process and analyze data and (2) visualize the results of these workflows through complex plots. Our evaluation of visualizations uses a novel LLM-as-a-judge workflow, which is validated against annotation by five professional astronomers. Using AstroVisBench we present an evaluation of state-of-the-art language models, showing a significant gap in their ability to engage in astronomy research as useful assistants. This evaluation provides a strong end-to-end evaluation for AI scientists that offers a path forward for the development of visualization-based workflows, which are central to a broad range of domains from physics to biology.
Unified Deep Learning Approach for Estimating the Metallicities of RR Lyrae Stars Using light curves from Gaia Data Release 3
Authors: Lorenzo Monti, Tatiana Muraveva, Alessia Garofalo, Gisella Clementini, Maria Letizia Valentini
Date: 2025-05-27 00:00:00

RR Lyrae stars (RRLs) are old pulsating variables widely used as metallicity tracers due to the correlation between their metal abundances and light curve morphology. With ESA Gaia DR3 providing light curves for about 270,000 RRLs, there is a pressing need for scalable methods to estimate their metallicities from photometric data. We introduce a unified deep learning framework that estimates metallicities for both fundamental-mode (RRab) and first-overtone (RRc) RRLs using Gaia G-band light curves. This approach extends our previous work on RRab stars to include RRc stars, aiming for high predictive accuracy and broad generalization across both pulsation types. The model is based on a Gated Recurrent Unit (GRU) neural network optimized for time-series extrinsic regression. Our pipeline includes preprocessing steps such as phase folding, smoothing, and sample weighting, and uses photometric metallicities from the literature as training targets. The architecture is designed to handle morphological differences between RRab and RRc light curves without requiring separate models. On held-out validation sets, our GRU model achieves strong performance: for RRab stars, MAE = 0.0565 dex, RMSE = 0.0765 dex, R^2 = 0.9401; for RRc stars, MAE = 0.0505 dex, RMSE = 0.0720 dex, R^2 = 0.9625. These results show the effectiveness of deep learning for large-scale photometric metallicity estimation and support its application to studies of stellar populations and Galactic structure.
On the performance of machine-learning-assisted Monte Carlo in sampling from simple statistical physics models
Authors: Luca Maria Del Bono, Federico Ricci-Tersenghi, Francesco Zamponi
Date: 2025-05-28 00:00:00

Recent years have seen a rise in the application of machine learning techniques to aid the simulation of hard-to-sample systems that cannot be studied using traditional methods. Despite the introduction of many different architectures and procedures, a wide theoretical understanding is still lacking, with the risk of suboptimal implementations. As a first step to address this gap, we provide here a complete analytic study of the widely-used Sequential Tempering procedure applied to a shallow MADE architecture for the Curie-Weiss model. The contribution of this work is twofold: firstly, we give a description of the optimal weights and of the training under Gradient Descent optimization. Secondly, we compare what happens in Sequential Tempering with and without the addition of local Metropolis Monte Carlo steps. We are thus able to give theoretical predictions on the best procedure to apply in this case. This work establishes a clear theoretical basis for the integration of machine learning techniques into Monte Carlo sampling and optimization.
Physics-inspired Generative AI models via real hardware-based noisy quantum diffusion
Authors: Marco Parigi, Stefano Martina, Francesco Aldo Venturelli, Filippo Caruso
Date: 2025-05-28 00:00:00

Quantum Diffusion Models (QDMs) are an emerging paradigm in Generative AI that aims to use quantum properties to improve the performances of their classical counterparts. However, existing algorithms are not easily scalable due to the limitations of near-term quantum devices. Following our previous work on QDMs, here we propose and implement two physics-inspired protocols. In the first, we use the formalism of quantum stochastic walks, showing that a specific interplay of quantum and classical dynamics in the forward process produces statistically more robust models generating sets of MNIST images with lower Fr\'echet Inception Distance (FID) than using totally classical dynamics. In the second approach, we realize an algorithm to generate images by exploiting the intrinsic noise of real IBM quantum hardware with only four qubits. Our work could be a starting point to pave the way for new scenarios for large-scale algorithms in quantum Generative AI, where quantum noise is neither mitigated nor corrected, but instead exploited as a useful resource.
Hyperbolic recurrent neural network as the first type of non-Euclidean neural quantum state ansatz
Authors: H. L. Dao
Date: 2025-05-28 00:00:00
Tasks: Variational Monte Carlo

In this work, we introduce the first type of non-Euclidean neural quantum state (NQS) ansatz, in the form of the hyperbolic GRU (a variant of recurrent neural networks (RNNs)), to be used in the Variational Monte Carlo method of approximating the ground state energy for quantum many-body systems. In particular, we examine the performances of NQS ansatzes constructed from both conventional or Euclidean RNN/GRU and from hyperbolic GRU in the prototypical settings of the one- and two-dimensional transverse field Ising models (TFIM) and the one-dimensional Heisenberg $J_1J_2$ and $J_1J_2J_3$ systems. By virtue of the fact that, for all of the experiments performed in this work, hyperbolic GRU can yield performances comparable to or better than Euclidean RNNs, which have been extensively studied in these settings in the literature, our work is a proof-of-concept for the viability of hyperbolic GRU as the first type of non-Euclidean NQS ansatz for quantum many-body systems. Furthermore, in settings where the Hamiltonian displays a clear hierarchical interaction structure, such as the 1D Heisenberg $J_1J_2$ & $J_1J_2J_3$ systems with the 1st, 2nd and even 3rd nearest neighbor interactions, our results show that hyperbolic GRU definitively outperforms its Euclidean version in all instances. The fact that these results are reminiscent of the established ones from natural language processing where hyperbolic GRU almost always outperforms Euclidean RNNs when the training data exhibit a tree-like or hierarchical structure leads us to hypothesize that hyperbolic GRU NQS ansatz would likely outperform Euclidean RNN/GRU NQS ansatz in quantum spin systems that involve different degrees of nearest neighbor interactions. Finally, with this work, we hope to initiate future studies of other types of non-Euclidean NQS beyond hyperbolic GRU.
Memorization to Generalization: Emergence of Diffusion Models from Associative Memory
Authors: Bao Pham, Gabriel Raya, Matteo Negri, Mohammed J. Zaki, Luca Ambrogioni, Dmitry Krotov
Date: 2025-05-27 00:00:00
Tasks: Memorization, Retrieval

Hopfield networks are associative memory (AM) systems, designed for storing and retrieving patterns as local minima of an energy landscape. In the classical Hopfield model, an interesting phenomenon occurs when the amount of training data reaches its critical memory load $- spurious\,\,states$, or unintended stable points, emerge at the end of the retrieval dynamics, leading to incorrect recall. In this work, we examine diffusion models, commonly used in generative modeling, from the perspective of AMs. The training phase of diffusion model is conceptualized as memory encoding (training data is stored in the memory). The generation phase is viewed as an attempt of memory retrieval. In the small data regime the diffusion model exhibits a strong memorization phase, where the network creates distinct basins of attraction around each sample in the training set, akin to the Hopfield model below the critical memory load. In the large data regime, a different phase appears where an increase in the size of the training set fosters the creation of new attractor states that correspond to manifolds of the generated samples. Spurious states appear at the boundary of this transition and correspond to emergent attractor states, which are absent in the training set, but, at the same time, have distinct basins of attraction around them. Our findings provide: a novel perspective on the memorization-generalization phenomenon in diffusion models via the lens of AMs, theoretical prediction of existence of spurious states, empirical validation of this prediction in commonly-used diffusion models.
Iterative Corpus Refinement for Materials Property Prediction Based on Scientific Texts
Authors: Lei Zhang, Markus Stricker
Date: 2025-05-27 00:00:00
Tasks: Property Prediction

The discovery and optimization of materials for specific applications is hampered by the practically infinite number of possible elemental combinations and associated properties, also known as the `combinatorial explosion'. By nature of the problem, data are scarce and all possible data sources should be used. In addition to simulations and experimental results, the latent knowledge in scientific texts is not yet used to its full potential. We present an iterative framework that refines a given scientific corpus by strategic selection of the most diverse documents, training Word2Vec models, and monitoring the convergence of composition-property correlations in embedding space. Our approach is applied to predict high-performing materials for oxygen reduction (ORR), hydrogen evolution (HER), and oxygen evolution (OER) reactions for a large number of possible candidate compositions. Our method successfully predicts the highest performing compositions among a large pool of candidates, validated by experimental measurements of the electrocatalytic performance in the lab. This work demonstrates and validates the potential of iterative corpus refinement to accelerate materials discovery and optimization, offering a scalable and efficient tool for screening large compositional spaces where reliable data are scarce or non-existent.
Identifying Heart Attack Risk in Vulnerable Population: A Machine Learning Approach
Authors: Subhagata Chattopadhyay, Amit K Chattopadhyay
Date: 2025-05-27 00:00:00
Tasks: Hybrid Machine Learning

The COVID-19 pandemic has significantly increased the incidence of post-infection cardiovascular events, particularly myocardial infarction, in individuals over 40. While the underlying mechanisms remain elusive, this study employs a hybrid machine learning approach to analyze epidemiological data in assessing 13 key heart attack risk factors and their susceptibility. Based on a unique dataset that combines demographic, biochemical, ECG, and thallium stress-tests, this study categorizes distinct subpopulations against varying risk profiles and then divides the population into 'at-risk' (AR) and 'not-at-risk' (NAR) groups using clustering algorithms. The study reveals strong association between the likelihood of experiencing a heart attack on the 13 risk factors studied. The aggravated risk for postmenopausal patients indicates compromised individual risk factors due to estrogen depletion that may be, further compromised by extraneous stress impacts, like anxiety and fear, aspects that have traditionally eluded data modeling predictions.
Effect of Vaccine Dose Intervals: Considering Immunity Levels, Vaccine Efficacy, and Strain Variants for Disease Control Strategy
Authors: Samiran Ghosh, Malay Banerjee, Amit K Chattopadhyay
Date: 2025-05-27 00:00:00

In this study, we present an immuno-epidemic model to understand mitigation options during an epidemic break. The model incorporates comorbidity and multiple-vaccine doses through a system of coupled integro-differential equations to analyze the epidemic rate and intensity from a knowledge of the basic reproduction number and time-distributed rate functions. Our modeling results show that the interval between vaccine doses is a key control parameter that can be tuned to significantly influence disease spread. We show that multiple doses induce a hysteresis effect in immunity levels that offers a better mitigation alternative compared to frequent vaccination which is less cost-effective while being more intrusive. Optimal dosing intervals, emphasizing the cost-effectiveness of each vaccination effort, and determined by various factors such as the level of immunity and efficacy of vaccines against different strains, appear to be crucial in disease management. The model is sufficiently generic that can be extended to accommodate specific disease forms.
Hybrid Machine Learning and Mathematical Modeling for Tumor Dynamics Prediction: Comparing SPIONs against mNP-FDG
Authors: Amit K Chattopadhyay, Aimee Pascaline N Unkundiye, Gillian Pearce
Date: 2025-05-27 00:00:00
Tasks: Hybrid Machine Learning

This is a Machine Learning guided study towards zone-specific ray therapy. Combining Machine Learning (Extreme Gradient Boosting) with continuum modeling (exponential and logistic growth), we find that while fluorodeoxyglucose-coated (mNP-FDG) can control cancerous tumor progression within 2 days compared to 18 days by Superparamagnetic Iron Oxide Nanoparticles (SPIONs), for complete termination of the tumor, SPIONS (20 days) are superior compared to mNP-FDG (more than 40 days). We also provide an interactive graphical user interface (GUI) developed with Tkinter/Python that allows users to input relevant data, such as treatment type and time, to receive real-time tumor volume predictions. Our ML-guided prediction indicates joint therapy as the optimum choice, with mNP-FDG ideal for taming the tumor spread, followed by SPIONs for complete eradication, facilitating personalized cancer treatment in clinical practice.
Learning and Interpreting Gravitational-Wave Features from CNNs with a Random Forest Approach
Authors: Jun Tian, He Wang, Jibo He, Yu Pan, Shuo Cao, Qingquan Jiang
Date: 2025-05-26 00:00:00

Convolutional neural networks (CNNs) have become widely adopted in gravitational wave (GW) detection pipelines due to their ability to automatically learn hierarchical features from raw strain data. However, the physical meaning of these learned features remains underexplored, limiting the interpretability of such models. In this work, we propose a hybrid architecture that combines a CNN-based feature extractor with a random forest (RF) classifier to improve both detection performance and interpretability. Unlike prior approaches that directly connect classifiers to CNN outputs, our method introduces four physically interpretable metrics - variance, signal-to-noise ratio (SNR), waveform overlap, and peak amplitude - computed from the final convolutional layer. These are jointly used with the CNN output in the RF classifier to enable more informed decision boundaries. Tested on long-duration strain datasets, our hybrid model outperforms a baseline CNN model, achieving a relative improvement of 21\% in sensitivity at a fixed false alarm rate of 10 events per month. Notably, it also shows improved detection of low-SNR signals (SNR $\le$ 10), which are especially vulnerable to misclassification in noisy environments. Feature attribution via the RF model reveals that both CNN-extracted and handcrafted features contribute significantly to classification decisions, with learned variance and CNN outputs ranked among the most informative. These findings suggest that physically motivated post-processing of CNN feature maps can serve as a valuable tool for interpretable and efficient GW detection, bridging the gap between deep learning and domain knowledge.
Resonance Complexity Theory and the Architecture of Consciousness: A Field-Theoretic Model of Resonant Interference and Emergent Awareness
Authors: Michael Arnold Bruna
Date: 2025-05-26 00:00:00

This paper introduces Resonance Complexity Theory (RCT), which proposes that consciousness emerges from stable interference patterns of oscillatory neural activity. These patterns, shaped by recursive feedback and constructive interference, must exceed critical thresholds in complexity, coherence, gain, and fractal dimensionality to give rise to conscious experience. The resulting spatiotemporal attractors encode subjective awareness as dynamic resonance structures distributed across the neural field, enabling large-scale integration without symbolic representation or centralized control. To formalize this idea, we define the Complexity Index (CI), a composite metric that synthesizes four core properties of conscious systems: fractal dimensionality (D), signal gain (G), spatial coherence (C), and attractor dwell time (tau). These elements are combined multiplicatively to capture the emergence and persistence of structured, integrative neural states. To test the theory empirically, we developed a biologically inspired yet minimal neural field simulation composed of radial wave sources emitting across a continuous 2D space. The system exhibits recursive constructive interference, producing coherent, attractor-like excitation patterns without external input, regional coding, or imposed structure. These patterns meet the theoretical thresholds for CI and reflect the core dynamics predicted by RCT. The findings demonstrate that resonance-based attractors -- and by extension, consciousness-like dynamics -- can arise purely from the physics of wave interference. RCT thus offers a unified, dynamical framework for modeling awareness as an emergent property of organized complexity in oscillatory systems.
Align-DA: Align Score-based Atmospheric Data Assimilation with Multiple Preferences
Authors: Jing-An Sun, Hang Fan, Junchao Gong, Ben Fei, Kun Chen, Fenghua Ling, Wenlong Zhang, Wanghan Xu, Li Yan, Pierre Gentine, Lei Bai
Date: 2025-05-28 00:00:00

Data assimilation (DA) aims to estimate the full state of a dynamical system by combining partial and noisy observations with a prior model forecast, commonly referred to as the background. In atmospheric applications, this problem is fundamentally ill-posed due to the sparsity of observations relative to the high-dimensional state space. Traditional methods address this challenge by simplifying background priors to regularize the solution, which are empirical and require continual tuning for application. Inspired by alignment techniques in text-to-image diffusion models, we propose Align-DA, which formulates DA as a generative process and uses reward signals to guide background priors, replacing manual tuning with data-driven alignment. Specifically, we train a score-based model in the latent space to approximate the background-conditioned prior, and align it using three complementary reward signals for DA: (1) assimilation accuracy, (2) forecast skill initialized from the assimilated state, and (3) physical adherence of the analysis fields. Experiments with multiple reward signals demonstrate consistent improvements in analysis quality across different evaluation metrics and observation-guidance strategies. These results show that preference alignment, implemented as a soft constraint, can automatically adapt complex background priors tailored to DA, offering a promising new direction for advancing the field.
NeuralOM: Neural Ocean Model for Subseasonal-to-Seasonal Simulation
Authors: Yuan Gao, Ruiqi Shu, Hao Wu, Fan Xu, Yanfei Xiang, Ruijian Gou, Qingsong Wen, Xian Wu, Xiaomeng Huang
Date: 2025-05-27 00:00:00
Tasks: Computational Efficiency, Graph Neural Network

Accurate Subseasonal-to-Seasonal (S2S) ocean simulation is critically important for marine research, yet remains challenging due to its substantial thermal inertia and extended time delay. Machine learning (ML)-based models have demonstrated significant advancements in simulation accuracy and computational efficiency compared to traditional numerical methods. Nevertheless, a significant limitation of current ML models for S2S ocean simulation is their inadequate incorporation of physical consistency and the slow-changing properties of the ocean system. In this work, we propose a neural ocean model (NeuralOM) for S2S ocean simulation with a multi-scale interactive graph neural network to emulate diverse physical phenomena associated with ocean systems effectively. Specifically, we propose a multi-stage framework tailored to model the ocean's slowly changing nature. Additionally, we introduce a multi-scale interactive messaging module to capture complex dynamical behaviors, such as gradient changes and multiplicative coupling relationships inherent in ocean dynamics. Extensive experimental evaluations confirm that our proposed NeuralOM outperforms state-of-the-art models in S2S and extreme event simulation. The codes are available at https://github.com/YuanGao-YG/NeuralOM.
Rosette formations as symmetry-breaking events: theory and experiment
Authors: Mattia Miotto, Giorgio Gosti, Maria Rosito, Michela Dell'Omo, Viola Folli, Valeria de Turris, Giancarlo Ruocco, Alessandro Rosa, Matteo Paoluzzi
Date: 2025-05-26 00:00:00

Multicellular rosettes are observed in different situations such as morphogenesis, wound healing, and cancer progression. While some molecular insights have been gained to explain the presence of these assemblies of five or more cells around a common center, what are the tunable, global features that favors/hinders their formation is still largely unknown. Here, we made use of a Voronoi dynamical model to investigate the ingredients driving the emergence of rosettes characterized by different degree of stability and organization. We found that (i) breaking the local spatial symmetry of the system, i.e., introducing curvature-inducing defects, allows for the formation of rosette-like structures (ii) whose probability of formation depends on the characteristic of the cellular layer. In particular, a trade-off between tissue fluidity and single cell deformability dictates the assembly of transient rosettes, that are strongly stabilized in the presence of cell alignment interactions. To test our model predictions, we performed fluorescence microscopy experiments on rosette-forming neural populations derived from induced pluripotent stem cells (iPSCs), finding significant agreement. Overall, our work may set the stage to gain an unifying understanding of the plethora of biophysical mechanisms involving the occurrence of rosette-like structure both in physiology and their altered formation in pathology.