pwc-archive/papers-with-abstracts huggingface dataset:
The Structure of Occupational Mobility in France
Authors: Max Sina Knicker, Karl Naumann-Woleske, Michael Benzaquen
Date: 2024-07-19 00:00:00
Tasks: Diversity

In an era of rapid technological advancements and macroeconomic shifts, worker reallocation is necessary, yet responses to labor market shocks remain sluggish, making it crucial to identify bottlenecks in occupational transitions to understand labor market dynamics and improve mobility. In this study, we analyze French occupational data to uncover patterns of worker mobility and pinpoint specific occupations that act as bottlenecks which impede rapid reallocation. We introduce two metrics, transferability and accessibility, to quantify the diversity of occupational transitions and find that bottlenecks can be explained by a condensation effect of occupations with high accessibility but low transferability. Transferability measures the variety of transitions from an occupation to others, while accessibility assesses the variety of transitions into an occupation. We provide a comprehensive framework for analyzing occupational complexity and mobility patterns, offering insights into potential barriers and pathways for efficient retraining programs. We argue that our approach can inform policymakers and stakeholders aiming to enhance labor market efficiency and support workforce adaptability.
Enhancing High-Energy Particle Physics Collision Analysis through Graph Data Attribution Techniques
Authors: A. Verdone, A. Devoto, C. Sebastiani, J. Carmignani, M. D'Onofrio, S. Giagu, S. Scardapane, M. Panella
Date: 2024-07-20 00:00:00
Tasks: Graph Classification, Graph Neural Network

The experiments at the Large Hadron Collider at CERN generate vast amounts of complex data from high-energy particle collisions. This data presents significant challenges due to its volume and complex reconstruction, necessitating the use of advanced analysis techniques for analysis. Recent advancements in deep learning, particularly Graph Neural Networks, have shown promising results in addressing the challenges but remain computationally expensive. The study presented in this paper uses a simulated particle collision dataset to integrate influence analysis inside the graph classification pipeline aiming at improving the accuracy and efficiency of collision event prediction tasks. By using a Graph Neural Network for initial training, we applied a gradient-based data influence method to identify influential training samples and then we refined the dataset by removing non-contributory elements: the model trained on this new reduced dataset can achieve good performances at a reduced computational cost. The method is completely agnostic to the specific influence method: different influence modalities can be easily integrated into our methodology. Moreover, by analyzing the discarded elements we can provide further insights about the event classification task. The novelty of integrating data attribution techniques together with Graph Neural Networks in high-energy physics tasks can offer a robust solution for managing large-scale data problems, capturing critical patterns, and maximizing accuracy across several high-data demand domains.
Optimality theory of stigmergic collective information processing by chemotactic cells
Authors: Masaki Kato, Tetsuya J. Kobayashi
Date: 2024-07-21 00:00:00
Tasks: Reinforcement Learning (RL)

Collective information processing is fundamental in various biological systems, where the cooperation of multiple cells results in complex functions beyond individual capabilities. A distinctive example is collective exploration where chemotactic cells not only sense the gradient of guiding exogeneous cues originating from targets but also generate and modulate endogenous cues to coordinate their collective behaviors. While the optimality of gradient sensing has been studied extensively in the context of single-cell information processing, the optimality of collective information processing that includes both gradient sensing and gradient generation remains underexplored. In this study, we formulate the collective exploration problem as a reinforcement learning (RL) by a population. Based on RL theory, we derive the optimal exploration dynamics of agents and identify their structural correspondence with the Keller-Segel model, the established phenomenological model of collective cellular dynamics. Our theory identifies an optimal coupling relation between gradient sensing and gradient generation and demonstrates that the optimal way to generate a gradient qualitatively differs depending on whether the gradient sensing is logarithmic or linear. The underlying RL structure is leveraged to compare the derived collective dynamics with single-agent searching dynamics, showing that distributed information processing by population enables a fraction of agents to reach the target robustly. Our formulation provides a foundation for understanding the collective information processing mediated by dynamic sensing and modulation of cues.
Data driven weather forecasts trained and initialised directly from observations
Authors: Anthony McNally, Christian Lessig, Peter Lean, Eulalie Boucher, Mihai Alexe, Ewan Pinnington, Matthew Chantry, Simon Lang, Chris Burrows, Marcin Chrust, Florian Pinault, Ethel Villeneuve, Niels Bormann, Sean Healy
Date: 2024-07-22 00:00:00

Skilful Machine Learned weather forecasts have challenged our approach to numerical weather prediction, demonstrating competitive performance compared to traditional physics-based approaches. Data-driven systems have been trained to forecast future weather by learning from long historical records of past weather such as the ECMWF ERA5. These datasets have been made freely available to the wider research community, including the commercial sector, which has been a major factor in the rapid rise of ML forecast systems and the levels of accuracy they have achieved. However, historical reanalyses used for training and real-time analyses used for initial conditions are produced by data assimilation, an optimal blending of observations with a physics-based forecast model. As such, many ML forecast systems have an implicit and unquantified dependence on the physics-based models they seek to challenge. Here we propose a new approach, training a neural network to predict future weather purely from historical observations with no dependence on reanalyses. We use raw observations to initialise a model of the atmosphere (in observation space) learned directly from the observations themselves. Forecasts of crucial weather parameters (such as surface temperature and wind) are obtained by predicting weather parameter observations (e.g. SYNOP surface data) at future times and arbitrary locations. We present preliminary results on forecasting observations 12-hours into the future. These already demonstrate successful learning of time evolutions of the physical processes captured in real observations. We argue that this new approach, by staying purely in observation space, avoids many of the challenges of traditional data assimilation, can exploit a wider range of observations and is readily expanded to simultaneous forecasting of the full Earth system (atmosphere, land, ocean and composition).
Statistical Survey of Chemical and Geometric Patterns on Protein Surfaces as a Blueprint for Protein-mimicking Nanoparticles
Authors: John M. McBride, Aleksei Koshevarnikov, Marta Siek, Bartosz A. Grzybowski, Tsvi Tlusty
Date: 2024-07-19 00:00:00

Despite recent breakthroughs in understanding how protein sequence relates to structure and function, considerably less attention has been paid to the general features of protein surfaces beyond those regions involved in binding and catalysis. This paper provides a systematic survey of the universe of protein surfaces and quantifies the sizes, shapes, and curvatures of the positively/negatively charged and hydrophobic/hydrophilic surface patches as well as correlations between such patches. It then compares these statistics with the metrics characterizing nanoparticles functionalized with ligands terminated with positively and negatively charged ligands. These particles are of particular interest because they are also surface-patchy and have been shown to exhibit both antibiotic and anticancer activities - via selective interactions against various cellular structures - prompting loose analogies to proteins. Our analyses support such analogies in several respects (e.g., patterns of charged protrusions and hydrophobic niches similar to those observed in proteins), although there are also significant differences. Looking forward, this work provides a blueprint for the rational design of synthetic nanoobjects with further enhanced mimicry of proteins' surface properties.
Mechanical Self-replication
Authors: Ralph P. Lano
Date: 2024-07-18 00:00:00

This study presents a theoretical model for a self-replicating mechanical system inspired by biological processes within living cells and supported by computer simulations. The model decomposes self-replication into core components, each of which is executed by a single machine constructed from a set of basic block types. Key functionalities such as sorting, copying, and building, are demonstrated. The model provides valuable insights into the constraints of self-replicating systems. The discussion also addresses the spatial and timing behavior of the system, as well as its efficiency and complexity. This work provides a foundational framework for future studies on self-replicating mechanisms and their information-processing applications.
On-the-fly spectral unmixing based on Kalman filtering
Authors: Hugues Kouakou, José Henrique de Morais Goulart, Raffaele Vitale, Thomas Oberlin, David Rousseau, Cyril Ruckebusch, Nicolas Dobigeon
Date: 2024-07-22 00:00:00
Tasks: Computational Efficiency, Dimensionality Reduction

This work introduces an on-the-fly (i.e., online) linear unmixing method which is able to sequentially analyze spectral data acquired on a spectrum-by-spectrum basis. After deriving a sequential counterpart of the conventional linear mixing model, the proposed approach recasts the linear unmixing problem into a linear state-space estimation framework. Under Gaussian noise and state models, the estimation of the pure spectra can be efficiently conducted by resorting to Kalman filtering. Interestingly, it is shown that this Kalman filter can operate in a lower-dimensional subspace while ensuring the nonnegativity constraint inherent to pure spectra. This dimensionality reduction allows significantly lightening the computational burden, while leveraging recent advances related to the representation of essential spectral information. The proposed method is evaluated through extensive numerical experiments conducted on synthetic and real Raman data sets. The results show that this Kalman filter-based method offers a convenient trade-off between unmixing accuracy and computational efficiency, which is crucial for operating in an on-the-fly setting. To the best of the authors' knowledge, this is the first operational method which is able to solve the spectral unmixing problem efficiently in a dynamic fashion. It also constitutes a valuable building block for benefiting from acquisition and processing frameworks recently proposed in the microscopy literature, which are motivated by practical issues such as reducing acquisition time and avoiding potential damages being inflicted to photosensitive samples.
Text-Augmented Multimodal LLMs for Chemical Reaction Condition Recommendation
Authors: Yu Zhang, Ruijie Yu, Kaipeng Zeng, Ding Li, Feng Zhu, Xiaokang Yang, Yaohui Jin, Yanyan Xu
Date: 2024-07-21 00:00:00

High-throughput reaction condition (RC) screening is fundamental to chemical synthesis. However, current RC screening suffers from laborious and costly trial-and-error workflows. Traditional computer-aided synthesis planning (CASP) tools fail to find suitable RCs due to data sparsity and inadequate reaction representations. Nowadays, large language models (LLMs) are capable of tackling chemistry-related problems, such as molecule design, and chemical logic Q\&A tasks. However, LLMs have not yet achieved accurate predictions of chemical reaction conditions. Here, we present MM-RCR, a text-augmented multimodal LLM that learns a unified reaction representation from SMILES, reaction graphs, and textual corpus for chemical reaction recommendation (RCR). To train MM-RCR, we construct 1.2 million pair-wised Q\&A instruction datasets. Our experimental results demonstrate that MM-RCR achieves state-of-the-art performance on two open benchmark datasets and exhibits strong generalization capabilities on out-of-domain (OOD) and High-Throughput Experimentation (HTE) datasets. MM-RCR has the potential to accelerate high-throughput condition screening in chemical synthesis.
Inferring turbulent velocity and temperature fields and their statistics from Lagrangian velocity measurements using physics-informed Kolmogorov-Arnold Networks
Authors: Juan Diego Toscano, Theo Käufer, Zhibo Wang, Martin Maxey, Christian Cierpka, George Em Karniadakis
Date: 2024-07-22 00:00:00
Tasks: Kolmogorov-Arnold Networks, Physics-informed machine learning

We propose the Artificial Intelligence Velocimetry-Thermometry (AIVT) method to infer hidden temperature fields from experimental turbulent velocity data. This physics-informed machine learning method enables us to infer continuous temperature fields using only sparse velocity data, hence eliminating the need for direct temperature measurements. Specifically, AIVT is based on physics-informed Kolmogorov-Arnold Networks (not neural networks) and is trained by optimizing a combined loss function that minimizes the residuals of the velocity data, boundary conditions, and the governing equations. We apply AIVT to a unique set of experimental volumetric and simultaneous temperature and velocity data of Rayleigh-B\'enard convection (RBC) that we acquired by combining Particle Image Thermometry and Lagrangian Particle Tracking. This allows us to compare AIVT predictions and measurements directly. We demonstrate that we can reconstruct and infer continuous and instantaneous velocity and temperature fields from sparse experimental data at a fidelity comparable to direct numerical simulations (DNS) of turbulence. This, in turn, enables us to compute important quantities for quantifying turbulence, such as fluctuations, viscous and thermal dissipation, and QR distribution. This paradigm shift in processing experimental data using AIVT to infer turbulent fields at DNS-level fidelity is a promising avenue in breaking the current deadlock of quantitative understanding of turbulence at high Reynolds numbers, where DNS is computationally infeasible.
Deep Learning CT Image Restoration using System Blur and Noise Models
Authors: Yijie Yuan, Grace J. Gang, J. Webster Stayman
Date: 2024-07-20 00:00:00
Tasks: Computed Tomography (CT), Deep Learning, Denoising, Image Restoration

The restoration of images affected by blur and noise has been widely studied and has broad potential for applications including in medical imaging modalities like computed tomography (CT). Although the blur and noise in CT images can be attributed to a variety of system factors, these image properties can often be modeled and predicted accurately and used in classical restoration approaches for deconvolution and denoising. In classical approaches, simultaneous deconvolution and denoising can be challenging and often represent competing goals. Recently, deep learning approaches have demonstrated the potential to enhance image quality beyond classic limits; however, most deep learning models attempt a blind restoration problem and base their restoration on image inputs alone without direct knowledge of the image noise and blur properties. In this work, we present a method that leverages both degraded image inputs and a characterization of the system blur and noise to combine modeling and deep learning approaches. Different methods to integrate these auxiliary inputs are presented. Namely, an input-variant and a weight-variant approach wherein the auxiliary inputs are incorporated as a parameter vector before and after the convolutional block, respectively, allowing easy integration into any CNN architecture. The proposed model shows superior performance compared to baseline models lacking auxiliary inputs. Evaluations are based on the average Peak Signal-to-Noise Ratio (PSNR), selected examples of good and poor performance for varying approaches, and an input space analysis to assess the effect of different noise and blur on performance. Results demonstrate the efficacy of providing a deep learning model with auxiliary inputs, representing system blur and noise characteristics, to enhance the performance of the model in image restoration tasks.
The Honorific Effect: Exploring the Impact of Japanese Linguistic Formalities on AI-Generated Physics Explanations
Authors: Keisuke Sato
Date: 2024-07-12 00:00:00

This study investigates the influence of Japanese honorifics on the responses of large language models (LLMs) when explaining the law of conservation of momentum. We analyzed the outputs of six state-of-the-art AI models, including variations of ChatGPT, Coral, and Gemini, using 14 different honorific forms. Our findings reveal that honorifics significantly affect the quality, consistency, and formality of AI-generated responses, demonstrating LLMs' ability to interpret and adapt to social context cues embedded in language. Notable variations were observed across different models, with some emphasizing historical context and derivations, while others focused on intuitive explanations. The study highlights the potential for using honorifics to adjust the depth and complexity of AI-generated explanations in educational contexts. Furthermore, the responsiveness of AI models to cultural linguistic elements underscores the importance of considering cultural factors in AI development for educational applications. These results open new avenues for research in AI-assisted education and cultural adaptation in AI systems, with significant implications for personalizing learning experiences and developing culturally sensitive AI tools for global education.
Learning Physics for Unveiling Hidden Earthquake Ground Motions via Conditional Generative Modeling
Authors: Pu Ren, Rie Nakata, Maxime Lacour, Ilan Naiman, Nori Nakata, Jialin Song, Zhengfa Bi, Osman Asif Malik, Dmitriy Morozov, Omri Azencot, N. Benjamin Erichson, Michael W. Mahoney
Date: 2024-07-21 00:00:00

Predicting high-fidelity ground motions for future earthquakes is crucial for seismic hazard assessment and infrastructure resilience. Conventional empirical simulations suffer from sparse sensor distribution and geographically localized earthquake locations, while physics-based methods are computationally intensive and require accurate representations of Earth structures and earthquake sources. We propose a novel artificial intelligence (AI) simulator, Conditional Generative Modeling for Ground Motion (CGM-GM), to synthesize high-frequency and spatially continuous earthquake ground motion waveforms. CGM-GM leverages earthquake magnitudes and geographic coordinates of earthquakes and sensors as inputs, learning complex wave physics and Earth heterogeneities, without explicit physics constraints. This is achieved through a probabilistic autoencoder that captures latent distributions in the time-frequency domain and variational sequential models for prior and posterior distributions. We evaluate the performance of CGM-GM using small-magnitude earthquake records from the San Francisco Bay Area, a region with high seismic risks. CGM-GM demonstrates a strong potential for outperforming a state-of-the-art non-ergodic empirical ground motion model and shows great promise in seismology and beyond.
The Origin of Quantum Mechanical Statistics: Some Insights from the Research on Human Language
Authors: Diederik Aerts, Jonito Aerts Arguēlles, Lester Beltran, Massimiliano Sassoli de Bianchi, Sandro Sozzo
Date: 2024-07-20 00:00:00

Identical systems, or entities, are indistinguishable in quantum mechanics (QM), and the symmetrization postulate rules the possible statistical distributions of a large number of identical quantum entities. However, a thorough analysis on the historical development of QM attributes the origin of quantum statistics, in particular, Bose-Einstein statistics, to a lack of statistical independence of the micro-states of identical quantum entities. We have recently identified Bose-Einstein statistics in the combination of words in large texts, as a consequence of the entanglement created by the meaning carried by words when they combine in human language. Relying on this investigation, we put forward the hypothesis that entanglement, hence the lack of statistical independence, is due to a mechanism of contextual updating, which provides deeper reasons for the appearance of Bose-Einstein statistics in human language. However, this investigation also contributes to a better understanding of the origin of quantum mechanical statistics in physics. Finally, we provide new insights into the intrinsically random behaviour of microscopic entities that is generally assumed within classical statistical mechanics.
In Search of Quantum Advantage: Estimating the Number of Shots in Quantum Kernel Methods
Authors: Artur Miroszewski, Marco Fellous Asiani, Jakub Mielczarek, Bertrand Le Saux, Jakub Nalepa
Date: 2024-07-22 00:00:00
Tasks: Quantum Machine Learning

Quantum Machine Learning (QML) has gathered significant attention through approaches like Quantum Kernel Machines. While these methods hold considerable promise, their quantum nature presents inherent challenges. One major challenge is the limited resolution of estimated kernel values caused by the finite number of circuit runs performed on a quantum device. In this study, we propose a comprehensive system of rules and heuristics for estimating the required number of circuit runs in quantum kernel methods. We introduce two critical effects that necessitate an increased measurement precision through additional circuit runs: the spread effect and the concentration effect. The effects are analyzed in the context of fidelity and projected quantum kernels. To address these phenomena, we develop an approach for estimating desired precision of kernel values, which, in turn, is translated into the number of circuit runs. Our methodology is validated through extensive numerical simulations, focusing on the problem of exponential value concentration. We stress that quantum kernel methods should not only be considered from the machine learning performance perspective, but also from the context of the resource consumption. The results provide insights into the possible benefits of quantum kernel methods, offering a guidance for their application in quantum machine learning tasks.