pwc-archive/papers-with-abstracts huggingface dataset:
Resampling Filter Design for Multirate Neural Audio Effect Processing
Authors: Alistair Carson, Vesa Välimäki, Alec Wright, Stefan Bilbao
Date: 2025-01-30 00:00:00

Neural networks have become ubiquitous in audio effects modelling, especially for guitar amplifiers and distortion pedals. One limitation of such models is that the sample rate of the training data is implicitly encoded in the model weights and therefore not readily adjustable at inference. Recent work explored modifications to recurrent neural network architecture to approximate a sample rate independent system, enabling audio processing at a rate that differs from the original training rate. This method works well for integer oversampling and can reduce aliasing caused by nonlinear activation functions. For small fractional changes in sample rate, fractional delay filters can be used to approximate sample rate independence, but in some cases this method fails entirely. Here, we explore the use of real-time signal resampling at the input and output of the neural network as an alternative solution. We investigate several resampling filter designs and show that a two-stage design consisting of a half-band IIR filter cascaded with a Kaiser window FIR filter can give similar or better results to the previously proposed model adjustment method with many fewer filtering operations per sample and less than one millisecond of latency at typical audio rates. Furthermore, we investigate interpolation and decimation filters for the task of integer oversampling and show that cascaded half-band IIR and FIR designs can be used in conjunction with the model adjustment method to reduce aliasing in a range of distortion effect models.
adabmDCA 2.0 -- a flexible but easy-to-use package for Direct Coupling Analysis
Authors: Lorenzo Rosset, Roberto Netti, Anna Paola Muntoni, Martin Weigt, Francesco Zamponi
Date: 2025-01-30 00:00:00
Tasks: CPU, GPU

In this methods article, we provide a flexible but easy-to-use implementation of Direct Coupling Analysis (DCA) based on Boltzmann machine learning, together with a tutorial on how to use it. The package \texttt{adabmDCA 2.0} is available in different programming languages (C++, Julia, Python) usable on different architectures (single-core and multi-core CPU, GPU) using a common front-end interface. In addition to several learning protocols for dense and sparse generative DCA models, it allows to directly address common downstream tasks like residue-residue contact prediction, mutational-effect prediction, scoring of sequence libraries and generation of artificial sequences for sequence design. It is readily applicable to protein and RNA sequence data.
MolGraph-xLSTM: A graph-based dual-level xLSTM framework with multi-head mixture-of-experts for enhanced molecular representation and interpretability
Authors: Yan Sun, Yutong Lu, Yan Yi Li, Zihao Jing, Carson K. Leung, Pingzhao Hu
Date: 2025-01-30 00:00:00
Tasks: Drug Discovery, Mixture-of-Experts, Molecular Property Prediction, molecular representation, Property Prediction, regression, Representation Learning

Predicting molecular properties is essential for drug discovery, and computational methods can greatly enhance this process. Molecular graphs have become a focus for representation learning, with Graph Neural Networks (GNNs) widely used. However, GNNs often struggle with capturing long-range dependencies. To address this, we propose MolGraph-xLSTM, a novel graph-based xLSTM model that enhances feature extraction and effectively models molecule long-range interactions. Our approach processes molecular graphs at two scales: atom-level and motif-level. For atom-level graphs, a GNN-based xLSTM framework with jumping knowledge extracts local features and aggregates multilayer information to capture both local and global patterns effectively. Motif-level graphs provide complementary structural information for a broader molecular view. Embeddings from both scales are refined via a multi-head mixture of experts (MHMoE), further enhancing expressiveness and performance. We validate MolGraph-xLSTM on 10 molecular property prediction datasets, covering both classification and regression tasks. Our model demonstrates consistent performance across all datasets, with improvements of up to 7.03% on the BBBP dataset for classification and 7.54% on the ESOL dataset for regression compared to baselines. On average, MolGraph-xLSTM achieves an AUROC improvement of 3.18\% for classification tasks and an RMSE reduction of 3.83\% across regression datasets compared to the baseline methods. These results confirm the effectiveness of our model, offering a promising solution for molecular representation learning for drug discovery.
DeepExtractor: Time-domain reconstruction of signals and glitches in gravitational wave data with deep learning
Authors: Tom Dooney, Harsh Narola, Stefano Bromuri, R. Lyana Curier, Chris Van Den Broeck, Sarah Caudill, Daniel Stanley Tan
Date: 2025-01-30 00:00:00
Tasks: CPU

Gravitational wave (GW) detectors, such as LIGO, Virgo, and KAGRA, detect faint signals from distant astrophysical events. However, their high sensitivity also makes them susceptible to background noise, which can obscure these signals. This noise often includes transient artifacts called 'glitches', that can mimic genuine astrophysical signals or mask their true characteristics. In this study, we present DeepExtractor, a deep learning framework that is designed to reconstruct signals and glitches with power exceeding interferometer noise, regardless of their source. We design DeepExtractor to model the inherent noise distribution of GW detectors, following conventional assumptions that the noise is Gaussian and stationary over short time scales. It operates by predicting and subtracting the noise component of the data, retaining only the clean reconstruction of signal or glitch. We focus on applications related to glitches and validate DeepExtractor's effectiveness through three experiments: (1) reconstructing simulated glitches injected into simulated detector noise, (2) comparing its performance with the state-of-the-art BayesWave algorithm, and (3) analyzing real data from the Gravity Spy dataset to demonstrate effective glitch subtraction from LIGO strain data. We further demonstrate its potential by reconstructing three real GW events from LIGO's third observing run, without being trained on GW waveforms. Our proposed model achieves a median mismatch of only 0.9% for simulated glitches, outperforming several deep learning baselines. Additionally, DeepExtractor surpasses BayesWave in glitch recovery, offering a dramatic computational speedup by reconstructing one glitch sample in approximately 0.1 seconds on a CPU, compared to BayesWave's processing time of approximately one hour per glitch.
Real-Time Anomaly Detection with Synthetic Anomaly Monitoring (SAM)
Authors: Emanuele Luzio, Moacir Antonelli Ponti
Date: 2025-01-30 00:00:00
Tasks: Anomaly Detection, Causal Inference

Anomaly detection is essential for identifying rare and significant events across diverse domains such as finance, cybersecurity, and network monitoring. This paper presents Synthetic Anomaly Monitoring (SAM), an innovative approach that applies synthetic control methods from causal inference to improve both the accuracy and interpretability of anomaly detection processes. By modeling normal behavior through the treatment of each feature as a control unit, SAM identifies anomalies as deviations within this causal framework. We conducted extensive experiments comparing SAM with established benchmark models, including Isolation Forest, Local Outlier Factor (LOF), k-Nearest Neighbors (kNN), and One-Class Support Vector Machine (SVM), across five diverse datasets, including Credit Card Fraud, HTTP Dataset CSIC 2010, and KDD Cup 1999, among others. Our results demonstrate that SAM consistently delivers robust performance, highlighting its potential as a powerful tool for real-time anomaly detection in dynamic and complex environments.
Exploring Potential Prompt Injection Attacks in Federated Military LLMs and Their Mitigation
Authors: YoungJoon Lee, Taehyun Park, Yunho Lee, Jinu Gong, Joonhyuk Kang
Date: 2025-01-30 00:00:00
Tasks: Decision Making, Federated Learning, Misinformation

Federated Learning (FL) is increasingly being adopted in military collaborations to develop Large Language Models (LLMs) while preserving data sovereignty. However, prompt injection attacks-malicious manipulations of input prompts-pose new threats that may undermine operational security, disrupt decision-making, and erode trust among allies. This perspective paper highlights four potential vulnerabilities in federated military LLMs: secret data leakage, free-rider exploitation, system disruption, and misinformation spread. To address these potential risks, we propose a human-AI collaborative framework that introduces both technical and policy countermeasures. On the technical side, our framework uses red/blue team wargaming and quality assurance to detect and mitigate adversarial behaviors of shared LLM weights. On the policy side, it promotes joint AI-human policy development and verification of security protocols. Our findings will guide future research and emphasize proactive strategies for emerging military contexts.
Consensus statement on the credibility assessment of ML predictors
Authors: Alessandra Aldieri, Thiranja Prasad Babarenda Gamage, Antonino Amedeo La Mattina, Yi Li, Axel Loewe, Francesco Pappalardo, Marco Viceconti Italy
Date: 2025-01-30 00:00:00

The rapid integration of machine learning (ML) predictors into in silico medicine has revolutionized the estimation of quantities of interest (QIs) that are otherwise challenging to measure directly. However, the credibility of these predictors is critical, especially when they inform high-stakes healthcare decisions. This position paper presents a consensus statement developed by experts within the In Silico World Community of Practice. We outline twelve key statements forming the theoretical foundation for evaluating the credibility of ML predictors, emphasizing the necessity of causal knowledge, rigorous error quantification, and robustness to biases. By comparing ML predictors with biophysical models, we highlight unique challenges associated with implicit causal knowledge and propose strategies to ensure reliability and applicability. Our recommendations aim to guide researchers, developers, and regulators in the rigorous assessment and deployment of ML predictors in clinical and biomedical contexts.
Segmentation of cracks in 3d images of fiber reinforced concrete using deep learning
Authors: Anna Nowacka, Katja Schladitz, Szymon Grzesiak, Matthias Pahn
Date: 2025-01-30 00:00:00

Cracks in concrete structures are very common and are an integral part of this heterogeneous material. Characteristics of cracks induced by standardized tests yield valuable information about the tested concrete formulation and its mechanical properties. Observing cracks on the surface of the concrete structure leaves a wealth of structural information unused. Computed tomography enables looking into the sample without interfering or destroying the microstructure. The reconstructed tomographic images are 3d images, consisting of voxels whose gray values represent local X-ray absorption. In order to identify voxels belonging to the crack, so to segment the crack structure in the images, appropriate algorithms need to be developed. Convolutional neural networks are known to solve this type of task very well given enough and consistent training data. We adapted a 3d version of the well-known U-Net and trained it on semi-synthetic 3d images of real concrete samples equipped with simulated crack structures. Here, we explain the general approach. Moreover, we show how to teach the network to detect also real crack systems in 3d images of varying types of real concrete, in particular of fiber reinforced concrete.
Improved Replicable Boosting with Majority-of-Majorities
Authors: Kasper Green Larsen, Markus Engelund Mathiasen, Clement Svendsen
Date: 2025-01-30 00:00:00

We introduce a new replicable boosting algorithm which significantly improves the sample complexity compared to previous algorithms. The algorithm works by doing two layers of majority voting, using an improved version of the replicable boosting algorithm introduced by Impagliazzo et al. [2022] in the bottom layer.
Implicit Riemannian Optimism with Applications to Min-Max Problems
Authors: Christophe Roux, David Martínez-Rubio, Sebastian Pokutta
Date: 2025-01-30 00:00:00

We introduce a Riemannian optimistic online learning algorithm for Hadamard manifolds based on inexact implicit updates. Unlike prior work, our method can handle in-manifold constraints, and matches the best known regret bounds in the Euclidean setting with no dependence on geometric constants, like the minimum curvature. Building on this, we develop algorithms for g-convex, g-concave smooth min-max problems on Hadamard manifolds. Notably, one method nearly matches the gradient oracle complexity of the lower bound for Euclidean problems, for the first time.
Function Encoders: A Principled Approach to Transfer Learning in Hilbert Spaces
Authors: Tyler Ingebrand, Adam J. Thorpe, Ufuk Topcu
Date: 2025-01-30 00:00:00
Tasks: Meta-Learning, Transfer Learning

A central challenge in transfer learning is designing algorithms that can quickly adapt and generalize to new tasks without retraining. Yet, the conditions of when and how algorithms can effectively transfer to new tasks is poorly characterized. We introduce a geometric characterization of transfer in Hilbert spaces and define three types of inductive transfer: interpolation within the convex hull, extrapolation to the linear span, and extrapolation outside the span. We propose a method grounded in the theory of function encoders to achieve all three types of transfer. Specifically, we introduce a novel training scheme for function encoders using least-squares optimization, prove a universal approximation theorem for function encoders, and provide a comprehensive comparison with existing approaches such as transformers and meta-learning on four diverse benchmarks. Our experiments demonstrate that the function encoder outperforms state-of-the-art methods on four benchmark tasks and on all three types of transfer.
A Cartesian Encoding Graph Neural Network for Crystal Structures Property Prediction: Application to Thermal Ellipsoid Estimation
Authors: Àlex Solé, Albert Mosella-Montoro, Joan Cardona, Silvia Gómez-Coca, Daniel Aravena, Eliseo Ruiz, Javier Ruiz-Hidalgo
Date: 2025-01-30 00:00:00
Tasks: ADP Prediction, Band Gap, Data Augmentation, Formation Energy, Graph Neural Network, Property Prediction

In diffraction-based crystal structure analysis, thermal ellipsoids, quantified via Anisotropic Displacement Parameters (ADPs), are critical yet challenging to determine. ADPs capture atomic vibrations, reflecting thermal and structural properties, but traditional computation is often expensive. This paper introduces CartNet, a novel graph neural network (GNN) for efficiently predicting crystal properties by encoding atomic geometry into Cartesian coordinates alongside the crystal temperature. CartNet integrates a neighbour equalization technique to emphasize covalent and contact interactions, and a Cholesky-based head to ensure valid ADP predictions. We also propose a rotational SO(3) data augmentation strategy during training to handle unseen orientations. An ADP dataset with over 200,000 experimental crystal structures from the Cambridge Structural Database (CSD) was curated to validate the approach. CartNet significantly reduces computational costs and outperforms existing methods in ADP prediction by 10.87%, while delivering a 34.77% improvement over theoretical approaches. We further evaluated CartNet on other datasets covering formation energy, band gap, total energy, energy above the convex hull, bulk moduli, and shear moduli, achieving 7.71% better results on the Jarvis Dataset and 13.16% on the Materials Project Dataset. These gains establish CartNet as a state-of-the-art solution for diverse crystal property predictions. Project website and online demo: https://www.ee.ub.edu/cartnet
Robust Online Conformal Prediction under Uniform Label Noise
Authors: Huajun Xi, Kangdao Liu, Hao Zeng, Wenguang Sun, Hongxin Wei
Date: 2025-01-30 00:00:00
Tasks: Conformal Prediction, Prediction, Uncertainty Quantification

Conformal prediction is an emerging technique for uncertainty quantification that constructs prediction sets guaranteed to contain the true label with a predefined probability. Recent work develops online conformal prediction methods that adaptively construct prediction sets to accommodate distribution shifts. However, existing algorithms typically assume perfect label accuracy which rarely holds in practice. In this work, we investigate the robustness of online conformal prediction under uniform label noise with a known noise rate, in both constant and dynamic learning rate schedules. We show that label noise causes a persistent gap between the actual mis-coverage rate and the desired rate $\alpha$, leading to either overestimated or underestimated coverage guarantees. To address this issue, we propose Noise Robust Online Conformal Prediction (dubbed NR-OCP) by updating the threshold with a novel robust pinball loss, which provides an unbiased estimate of clean pinball loss without requiring ground-truth labels. Our theoretical analysis shows that NR-OCP eliminates the coverage gap in both constant and dynamic learning rate schedules, achieving a convergence rate of $\mathcal{O}(T^{-1/2})$ for both empirical and expected coverage errors under uniform label noise. Extensive experiments demonstrate the effectiveness of our method by achieving both precise coverage and improved efficiency.
Contextual Online Decision Making with Infinite-Dimensional Functional Regression
Authors: Haichen Hu, Rui Ai, Stephen Bates, David Simchi-Levi
Date: 2025-01-30 00:00:00
Tasks: Decision Making, Multi-Armed Bandits, regression, Sequential Decision Making

Contextual sequential decision-making problems play a crucial role in machine learning, encompassing a wide range of downstream applications such as bandits, sequential hypothesis testing and online risk control. These applications often require different statistical measures, including expectation, variance and quantiles. In this paper, we provide a universal admissible algorithm framework for dealing with all kinds of contextual online decision-making problems that directly learns the whole underlying unknown distribution instead of focusing on individual statistics. This is much more difficult because the dimension of the regression is uncountably infinite, and any existing linear contextual bandits algorithm will result in infinite regret. To overcome this issue, we propose an efficient infinite-dimensional functional regression oracle for contextual cumulative distribution functions (CDFs), where each data point is modeled as a combination of context-dependent CDF basis functions. Our analysis reveals that the decay rate of the eigenvalue sequence of the design integral operator governs the regression error rate and, consequently, the utility regret rate. Specifically, when the eigenvalue sequence exhibits a polynomial decay of order $\frac{1}{\gamma}\ge 1$, the utility regret is bounded by $\tilde{\mathcal{O}}\Big(T^{\frac{3\gamma+2}{2(\gamma+2)}}\Big)$. By setting $\gamma=0$, this recovers the existing optimal regret rate for contextual bandits with finite-dimensional regression and is optimal under a stronger exponential decay assumption. Additionally, we provide a numerical method to compute the eigenvalue sequence of the integral operator, enabling the practical implementation of our framework.
Contrastive Learning Meets Pseudo-label-assisted Mixup Augmentation: A Comprehensive Graph Representation Framework from Local to Global
Authors: Jinlu Wang, Yanfeng Sun, Jiapu Wang, Junbin Gao, Shaofan Wang, Jipeng Guo
Date: 2025-01-30 00:00:00
Tasks: Contrastive Learning, Graph Representation Learning, Node Classification, Pseudo Label, Representation Learning

Graph Neural Networks (GNNs) have demonstrated remarkable effectiveness in various graph representation learning tasks. However, most existing GNNs focus primarily on capturing local information through explicit graph convolution, often neglecting global message-passing. This limitation hinders the establishment of a collaborative interaction between global and local information, which is crucial for comprehensively understanding graph data. To address these challenges, we propose a novel framework called Comprehensive Graph Representation Learning (ComGRL). ComGRL integrates local information into global information to derive powerful representations. It achieves this by implicitly smoothing local information through flexible graph contrastive learning, ensuring reliable representations for subsequent global exploration. Then ComGRL transfers the locally derived representations to a multi-head self-attention module, enhancing their discriminative ability by uncovering diverse and rich global correlations. To further optimize local information dynamically under the self-supervision of pseudo-labels, ComGRL employs a triple sampling strategy to construct mixed node pairs and applies reliable Mixup augmentation across attributes and structure for local contrastive learning. This approach broadens the receptive field and facilitates coordination between local and global representation learning, enabling them to reinforce each other. Experimental results across six widely used graph datasets demonstrate that ComGRL achieves excellent performance in node classification tasks. The code could be available at https://github.com/JinluWang1002/ComGRL.
Stream-Based Monitoring of Algorithmic Fairness
Authors: Jan Baumeister, Bernd Finkbeiner, Frederik Scheerer, Julian Siber, Tobias Wagenpfeil
Date: 2025-01-30 00:00:00
Tasks: Fairness, Prediction

Automatic decision and prediction systems are increasingly deployed in applications where they significantly impact the livelihood of people, such as for predicting the creditworthiness of loan applicants or the recidivism risk of defendants. These applications have given rise to a new class of algorithmic-fairness specifications that require the systems to decide and predict without bias against social groups. Verifying these specifications statically is often out of reach for realistic systems, since the systems may, e.g., employ complex learning components, and reason over a large input space. In this paper, we therefore propose stream-based monitoring as a solution for verifying the algorithmic fairness of decision and prediction systems at runtime. Concretely, we present a principled way to formalize algorithmic fairness over temporal data streams in the specification language RTLola and demonstrate the efficacy of this approach on a number of benchmarks. Besides synthetic scenarios that particularly highlight its efficiency on streams with a scaling amount of data, we notably evaluate the monitor on real-world data from the recidivism prediction tool COMPAS.