pwc-archive/papers-with-abstracts huggingface dataset:
Statistical Batch-Based Bearing Fault Detection
Authors: Victoria Jorry, Zina-Sabrina Duma, Tuomas Sihvonen, Satu-Pia Reinikainen, Lassi Roininen
Date: 2024-07-24 00:00:00
Tasks: Defect Detection, Fault Detection

In the domain of rotating machinery, bearings are vulnerable to different mechanical faults, including ball, inner, and outer race faults. Various techniques can be used in condition-based monitoring, from classical signal analysis to deep learning methods. Based on the complex working conditions of rotary machines, multivariate statistical process control charts such as Hotelling's $T^2$ and Squared Prediction Error are useful for providing early warnings. However, these methods are rarely applied to condition monitoring of rotating machinery due to the univariate nature of the datasets. In the present paper, we propose a multivariate statistical process control-based fault detection method that utilizes multivariate data composed of Fourier transform features extracted for fixed-time batches. Our approach makes use of the multidimensional nature of Fourier transform characteristics, which record more detailed information about the machine's status, in an effort to enhance early defect detection and diagnosis. Experiments with varying vibration measurement locations (Fan End, Drive End), fault types (ball, inner, and outer race faults), and motor loads (0-3 horsepower) are used to validate the suggested approach. The outcomes illustrate our method's effectiveness in fault detection and point to possible broader uses in industrial maintenance.
A Hybrid Federated Kernel Regularized Least Squares Algorithm
Authors: Celeste Damiani, Yulia Rodina, Sergio Decherchi
Date: 2024-07-24 00:00:00
Tasks: Federated Learning, Privacy Preserving

Federated learning is becoming an increasingly viable and accepted strategy for building machine learning models in critical privacy-preserving scenarios such as clinical settings. Often, the data involved is not limited to clinical data but also includes additional omics features (e.g. proteomics). Consequently, data is distributed not only across hospitals but also across omics centers, which are labs capable of generating such additional features from biosamples. This scenario leads to a hybrid setting where data is scattered both in terms of samples and features. In this hybrid setting, we present an efficient reformulation of the Kernel Regularized Least Squares algorithm, introduce two variants and validate them using well-established datasets. Lastly, we discuss security measures to defend against possible attacks.
Alternating Iteratively Reweighted $\ell_1$ and Subspace Newton Algorithms for Nonconvex Sparse Optimization
Authors: Hao Wang, Xiangyu Yang, Yichen Zhu
Date: 2024-07-24 00:00:00
Tasks: Second-order methods

This paper presents a novel hybrid algorithm for minimizing the sum of a continuously differentiable loss function and a nonsmooth, possibly nonconvex, sparse regularization function. The proposed method alternates between solving a reweighted $\ell_1$-regularized subproblem and performing an inexact subspace Newton step. The reweighted $\ell_1$-subproblem allows for efficient closed-form solutions via the soft-thresholding operator, avoiding the computational overhead of proximity operator calculations. As the algorithm approaches an optimal solution, it maintains a stable support set, ensuring that nonzero components stay uniformly bounded away from zero. It then switches to a perturbed regularized Newton method, further accelerating the convergence. We prove global convergence to a critical point and, under suitable conditions, demonstrate that the algorithm exhibits local linear and quadratic convergence rates. Numerical experiments show that our algorithm outperforms existing methods in both efficiency and solution quality across various model prediction problems.
Application of Machine Learning and Convex Limiting to Subgrid Flux Modeling in the Shallow-Water Equations
Authors: Ilya Timofeyev, Alexey Schwarzmann, Dmitri Kuzmin
Date: 2024-07-24 00:00:00

We propose a combination of machine learning and flux limiting for property-preserving subgrid scale modeling in the context of flux-limited finite volume methods for the one-dimensional shallow-water equations. The numerical fluxes of a conservative target scheme are fitted to the coarse-mesh averages of a monotone fine-grid discretization using a neural network to parametrize the subgrid scale components. To ensure positivity preservation and the validity of local maximum principles, we use a flux limiter that constrains the intermediate states of an equivalent fluctuation form to stay in a convex admissible set. The results of our numerical studies confirm that the proposed combination of machine learning with monolithic convex limiting produces meaningful closures even in scenarios for which the network was not trained.
Spectrum-Informed Multistage Neural Networks: Multiscale Function Approximators of Machine Precision
Authors: Jakin Ng, Yongji Wang, Ching-Yao Lai
Date: 2024-07-24 00:00:00

Deep learning frameworks have become powerful tools for approaching scientific problems such as turbulent flow, which has wide-ranging applications. In practice, however, existing scientific machine learning approaches have difficulty fitting complex, multi-scale dynamical systems to very high precision, as required in scientific contexts. We propose using the novel multistage neural network approach with a spectrum-informed initialization to learn the residue from the previous stage, utilizing the spectral biases associated with neural networks to capture high frequency features in the residue, and successfully tackle the spectral bias of neural networks. This approach allows the neural network to fit target functions to double floating-point machine precision $O(10^{-16})$.
Generalization Bounds of Surrogate Policies for Combinatorial Optimization Problems
Authors: Pierre-Cyril Aubin-Frankowski, Yohann de Castro, Axel Parmentier, Alessandro Rudi
Date: 2024-07-24 00:00:00
Tasks: Combinatorial Optimization, Generalization Bounds, Scheduling, Stochastic Optimization

A recent stream of structured learning approaches has improved the practical state of the art for a range of combinatorial optimization problems with complex objectives encountered in operations research. Such approaches train policies that chain a statistical model with a surrogate combinatorial optimization oracle to map any instance of the problem to a feasible solution. The key idea is to exploit the statistical distribution over instances instead of dealing with instances separately. However learning such policies by risk minimization is challenging because the empirical risk is piecewise constant in the parameters, and few theoretical guarantees have been provided so far. In this article, we investigate methods that smooth the risk by perturbing the policy, which eases optimization and improves generalization. Our main contribution is a generalization bound that controls the perturbation bias, the statistical learning error, and the optimization error. Our analysis relies on the introduction of a uniform weak property, which captures and quantifies the interplay of the statistical model and the surrogate combinatorial optimization oracle. This property holds under mild assumptions on the statistical model, the surrogate optimization, and the instance data distribution. We illustrate the result on a range of applications such as stochastic vehicle scheduling. In particular, such policies are relevant for contextual stochastic optimization and our results cover this case.
Surrogate-guided optimization in quantum networks
Authors: Luise Prielinger, Álvaro G. Iñesta, Gayane Vardoyan
Date: 2024-07-24 00:00:00
Tasks: Bayesian Optimization

We propose an optimization algorithm to improve the design and performance of quantum communication networks. When physical architectures become too complex for analytical methods, numerical simulation becomes essential to study quantum network behavior. Although highly informative, these simulations involve complex numerical functions without known analytical forms, making traditional optimization techniques that assume continuity, differentiability, or convexity inapplicable. Additionally, quantum network simulations are computationally demanding, rendering global approaches like Simulated Annealing or genetic algorithms, which require extensive function evaluations, impractical. We introduce a more efficient optimization workflow using machine learning models, which serve as surrogates for a given objective function. We demonstrate the effectiveness of our approach by applying it to three well-known optimization problems in quantum networking: quantum memory allocation for multiple network nodes, tuning an experimental parameter in all physical links of a quantum entanglement switch, and finding efficient protocol settings within a large asymmetric quantum network. The solutions found by our algorithm consistently outperform those obtained with our baseline approaches -- Simulated Annealing and Bayesian optimization -- in the allotted time limit by up to 18\% and 20\%, respectively. Our framework thus allows for more comprehensive quantum network studies, integrating surrogate-assisted optimization with existing quantum network simulators.
Solving the Electrical Impedance Tomography Problem with a DeepONet Type Neural Network: Theory and Application
Authors: Anuj Abhishek, Thilo Strauss
Date: 2024-07-24 00:00:00
Tasks: Operator learning

In this work, we consider the non-invasive medical imaging modality of Electrical Impedance Tomography, where the problem is to recover the conductivity in a medium from a set of data that arises out of a current-to-voltage map (Neumann-to-Dirichlet operator) defined on the boundary of the medium. We formulate this inverse problem as an operator-learning problem where the goal is to learn the implicitly defined operator-to-function map between the space of Neumann-to-Dirichlet operators to the space of admissible conductivities. Subsequently, we use an operator-learning architecture, popularly called DeepONets, to learn this operator-to-function map. Thus far, most of the operator learning architectures have been implemented to learn operators between function spaces. In this work, we generalize the earlier works and use a DeepONet to actually {learn an operator-to-function} map. We provide a Universal Approximation Theorem type result which guarantees that this implicitly defined operator-to-function map between the space of Neumann-to-Dirichlet operator to the space of conductivity function can be approximated to an arbitrary degree using such a DeepONet. Furthermore, we provide a computational implementation of our proposed approach and compare it against a standard baseline. We show that the proposed approach achieves good reconstructions and outperforms the baseline method in our experiments.
NarrationDep: Narratives on Social Media For Automatic Depression Detection
Authors: Hamad Zogan, Imran Razzak, Shoaib Jameel, Guandong Xu
Date: 2024-07-24 00:00:00
Tasks: Depression Detection

Social media posts provide valuable insight into the narrative of users and their intentions, including providing an opportunity to automatically model whether a social media user is depressed or not. The challenge lies in faithfully modelling user narratives from their online social media posts, which could potentially be useful in several different applications. We have developed a novel and effective model called \texttt{NarrationDep}, which focuses on detecting narratives associated with depression. By analyzing a user's tweets, \texttt{NarrationDep} accurately identifies crucial narratives. \texttt{NarrationDep} is a deep learning framework that jointly models individual user tweet representations and clusters of users' tweets. As a result, \texttt{NarrationDep} is characterized by a novel two-layer deep learning model: the first layer models using social media text posts, and the second layer learns semantic representations of tweets associated with a cluster. To faithfully model these cluster representations, the second layer incorporates a novel component that hierarchically learns from users' posts. The results demonstrate that our framework outperforms other comparative models including recently developed models on a variety of datasets.
Explainable Artificial Intelligence Techniques for Irregular Temporal Classification of Multidrug Resistance Acquisition in Intensive Care Unit Patients
Authors: Óscar Escudero-Arnanz, Cristina Soguero-Ruiz, Joaquín Álvarez-Rodríguez, Antonio G. Marques
Date: 2024-07-24 00:00:00
Tasks: Explainable artificial intelligence, Explainable Artificial Intelligence (XAI), Specificity

Antimicrobial Resistance represents a significant challenge in the Intensive Care Unit (ICU), where patients are at heightened risk of Multidrug-Resistant (MDR) infections-pathogens resistant to multiple antimicrobial agents. This study introduces a novel methodology that integrates Gated Recurrent Units (GRUs) with advanced intrinsic and post-hoc interpretability techniques for detecting the onset of MDR in patients across time. Within interpretability methods, we propose Explainable Artificial Intelligence (XAI) approaches to handle irregular Multivariate Time Series (MTS), introducing Irregular Time Shapley Additive Explanations (IT-SHAP), a modification of Shapley Additive Explanations designed for irregular MTS with Recurrent Neural Networks focused on temporal outputs. Our methodology aims to identify specific risk factors associated with MDR in ICU patients. GRU with Hadamard's attention demonstrated high initial specificity and increasing sensitivity over time, correlating with increased nosocomial infection risks during prolonged ICU stays. XAI analysis, enhanced by Hadamard attention and IT-SHAP, identified critical factors such as previous non-resistant cultures, specific antibiotic usage patterns, and hospital environment dynamics. These insights suggest that early detection of at-risk patients can inform interventions such as preventive isolation and customized treatments, significantly improving clinical outcomes. The proposed GRU model for temporal classification achieved an average Receiver Operating Characteristic Area Under the Curve of 78.27 +- 1.26 over time, indicating strong predictive performance. In summary, this study highlights the clinical utility of our methodology, which combines predictive accuracy with interpretability, thereby facilitating more effective healthcare interventions by professionals.
dlordinal: a Python package for deep ordinal classification
Authors: Francisco Bérchez-Moreno, Víctor M. Vargas, Rafael Ayllón-Gavilán, David Guijo-Rubio, César Hervás-Martínez, Juan C. Fernández, Pedro A. Gutiérrez
Date: 2024-07-24 00:00:00
Tasks: Classification, Ordinal Classification

dlordinal is a new Python library that unifies many recent deep ordinal classification methodologies available in the literature. Developed using PyTorch as underlying framework, it implements the top performing state-of-the-art deep learning techniques for ordinal classification problems. Ordinal approaches are designed to leverage the ordering information present in the target variable. Specifically, it includes loss functions, various output layers, dropout techniques, soft labelling methodologies, and other classification strategies, all of which are appropriately designed to incorporate the ordinal information. Furthermore, as the performance metrics to assess novel proposals in ordinal classification depend on the distance between target and predicted classes in the ordinal scale, suitable ordinal evaluation metrics are also included. dlordinal is distributed under the BSD-3-Clause license and is available at https://github.com/ayrna/dlordinal.
Quantum Supervised Learning
Authors: Antonio Macaluso
Date: 2024-07-24 00:00:00
Tasks: Quantum Machine Learning

Recent advancements in quantum computing have positioned it as a prospective solution for tackling intricate computational challenges, with supervised learning emerging as a promising domain for its application. Despite this potential, the field of quantum machine learning is still in its early stages, and there persists a level of skepticism regarding a possible near-term quantum advantage. This paper aims to provide a classical perspective on current quantum algorithms for supervised learning, effectively bridging traditional machine learning principles with advancements in quantum machine learning. Specifically, this study charts a research trajectory that diverges from the predominant focus of quantum machine learning literature, originating from the prerequisites of classical methodologies and elucidating the potential impact of quantum approaches. Through this exploration, our objective is to deepen the understanding of the convergence between classical and quantum methods, thereby laying the groundwork for future advancements in both domains and fostering the involvement of classical practitioners in the field of quantum machine learning.
Path Following and Stabilisation of a Bicycle Model using a Reinforcement Learning Approach
Authors: Sebastian Weyrer, Peter Manzl, A. L. Schwab, Johannes Gerstmayr
Date: 2024-07-24 00:00:00
Tasks: Reinforcement Learning (RL)

Over the years, complex control approaches have been developed to control the motion of a bicycle. Reinforcement Learning (RL), a branch of machine learning, promises easy deployment of so-called agents. Deployed agents are increasingly considered as an alternative to controllers for mechanical systems. The present work introduces an RL approach to do path following with a virtual bicycle model while simultaneously stabilising it laterally. The bicycle, modelled as the Whipple benchmark model and using multibody system dynamics, has no stabilisation aids. The agent succeeds in both path following and stabilisation of the bicycle model exclusively by outputting steering angles, which are converted into steering torques via a PD controller. Curriculum learning is applied as a state-of-the-art training strategy. Different settings for the implemented RL framework are investigated and compared to each other. The performance of the deployed agents is evaluated using different types of paths and measurements. The ability of the deployed agents to do path following and stabilisation of the bicycle model travelling between 2m/s and 7m/s along complex paths including full circles, slalom manoeuvres, and lane changes is demonstrated. Explanatory methods for machine learning are used to analyse the functionality of a deployed agent and link the introduced RL approach with research in the field of bicycle dynamics.
To Know or Not To Know? Analyzing Self-Consistency of Large Language Models under Ambiguity
Authors: Anastasiia Sedova, Robert Litschko, Diego Frassinelli, Benjamin Roth, Barbara Plank
Date: 2024-07-24 00:00:00

One of the major aspects contributing to the striking performance of large language models (LLMs) is the vast amount of factual knowledge accumulated during pre-training. Yet, many LLMs suffer from self-inconsistency, which raises doubts about their trustworthiness and reliability. This paper focuses on entity type ambiguity, analyzing the proficiency and consistency of state-of-the-art LLMs in applying factual knowledge when prompted with ambiguous entities. To do so, we propose an evaluation protocol that disentangles knowing from applying knowledge, and test state-of-the-art LLMs on 49 ambiguous entities. Our experiments reveal that LLMs struggle with choosing the correct entity reading, achieving an average accuracy of only 85%, and as low as 75% with underspecified prompts. The results also reveal systematic discrepancies in LLM behavior, showing that while the models may possess knowledge, they struggle to apply it consistently, exhibit biases toward preferred readings, and display self-inconsistencies. This highlights the need to address entity ambiguity in the future for more trustworthy LLMs.
Assessing Non-Nested Configurations of Multifidelity Machine Learning for Quantum-Chemical Properties
Authors: Vivin Vinod, Peter Zaspel
Date: 2024-07-24 00:00:00
Tasks: Computational chemistry

Multifidelity machine learning (MFML) for quantum chemical (QC) properties has seen strong development in the recent years. The method has been shown to reduce the cost of generating training data for high-accuracy low-cost ML models. In such a set-up, the ML models are trained on molecular geometries and some property of interest computed at various computational chemistry accuracies, or fidelities. These are then combined in training the MFML models. In some multifidelity models, the training data is required to be nested, that is the same molecular geometries are included to calculate the property across all the fidelities. In these multifidelity models, the requirement of a nested configuration restricts the kind of sampling that can be performed while selection training samples at different fidelities. This work assesses the use of non-nested training data for two of these multifidelity methods, namely MFML and optimized MFML (o-MFML). The assessment is carried out for the prediction of ground state energies and first vertical excitation energies of a diverse collection of molecules of the CheMFi dataset. Results indicate that the MFML method still requires a nested structure of training data across the fidelities. However, the o-MFML method shows promising results for non-nested multifidelity training data with model errors comparable to the nested configurations.
Contrastive Learning Is Not Optimal for Quasiperiodic Time Series
Authors: Adrian Atienza, Jakob Bardram, Sadasivan Puthusserypady
Date: 2024-07-24 00:00:00
Tasks: Contrastive Learning, Self-Supervised Learning, Time Series, Time Series Analysis

Despite recent advancements in Self-Supervised Learning (SSL) for time series analysis, a noticeable gap persists between the anticipated achievements and actual performance. While these methods have demonstrated formidable generalization capabilities with minimal labels in various domains, their effectiveness in distinguishing between different classes based on a limited number of annotated records is notably lacking. Our hypothesis attributes this bottleneck to the prevalent use of Contrastive Learning, a shared training objective in previous state-of-the-art (SOTA) methods. By mandating distinctiveness between representations for negative pairs drawn from separate records, this approach compels the model to encode unique record-based patterns but simultaneously neglects changes occurring across the entire record. To overcome this challenge, we introduce Distilled Embedding for Almost-Periodic Time Series (DEAPS) in this paper, offering a non-contrastive method tailored for quasiperiodic time series, such as electrocardiogram (ECG) data. By avoiding the use of negative pairs, we not only mitigate the model's blindness to temporal changes but also enable the integration of a "Gradual Loss (Lgra)" function. This function guides the model to effectively capture dynamic patterns evolving throughout the record. The outcomes are promising, as DEAPS demonstrates a notable improvement of +10% over existing SOTA methods when just a few annotated records are presented to fit a Machine Learning (ML) model based on the learned representation.