pwc-archive/papers-with-abstracts huggingface dataset:
Generative diffusion models from a PDE perspective
Authors: Fei Cao, Kimball Johnston, Thomas Laurent, Justin Le, Sébastien Motsch
Date: 2025-01-28 00:00:00

Diffusion models have become the de facto framework for generating new datasets. The core of these models lies in the ability to reverse a diffusion process in time. The goal of this manuscript is to explain, from a PDE perspective, how this method works and how to derive the PDE governing the reverse dynamics as well as to study its solution analytically. By linking forward and reverse dynamics, we show that the reverse process's distribution has its support contained within the original distribution. Consequently, diffusion methods, in their analytical formulation, do not inherently regularize the original distribution, and thus, there is no generalization principle. This raises a question: where does generalization arise, given that in practice it does occur? Moreover, we derive an explicit solution to the reverse process's SDE under the assumption that the starting point of the forward process is fixed. This provides a new derivation that links two popular approaches to generative diffusion models: stable diffusion (discrete dynamics) and the score-based approach (continuous dynamics). Finally, we explore the case where the original distribution consists of a finite set of data points. In this scenario, the reverse dynamics are explicit (i.e., the loss function has a clear minimizer), and solving the dynamics fails to generate new samples: the dynamics converge to the original samples. In a sense, solving the minimization problem exactly is "too good for its own good" (i.e., an overfitting regime).
Hellinger-Kantorovich Gradient Flows: Global Exponential Decay of Entropy Functionals
Authors: Alexander Mielke, Jia-Jie Zhu
Date: 2025-01-28 00:00:00
Tasks: Inference Optimization

We investigate a family of gradient flows of positive and probability measures, focusing on the Hellinger-Kantorovich (HK) geometry, which unifies transport mechanism of Otto-Wasserstein, and the birth-death mechanism of Hellinger (or Fisher-Rao). A central contribution is a complete characterization of global exponential decay behaviors of entropy functionals (e.g. KL, $\chi^2$) under Otto-Wasserstein and Hellinger-type gradient flows. In particular, for the more challenging analysis of HK gradient flows on positive measures -- where the typical log-Sobolev arguments fail -- we develop a specialized shape-mass decomposition that enables new analysis results. Our approach also leverages the (Polyak-)\L{}ojasiewicz-type functional inequalities and a careful extension of classical dissipation estimates. These findings provide a unified and complete theoretical framework for gradient flows and underpin applications in computational algorithms for statistical inference, optimization, and machine learning.
MIDI-GPT: A Controllable Generative Model for Computer-Assisted Multitrack Music Composition
Authors: Philippe Pasquier, Jeff Ens, Nathan Fradet, Paul Triana, Davide Rizzotti, Jean-Baptiste Rolland, Maryam Safi
Date: 2025-01-28 00:00:00
Tasks: Attribute

We present and release MIDI-GPT, a generative system based on the Transformer architecture that is designed for computer-assisted music composition workflows. MIDI-GPT supports the infilling of musical material at the track and bar level, and can condition generation on attributes including: instrument type, musical style, note density, polyphony level, and note duration. In order to integrate these features, we employ an alternative representation for musical material, creating a time-ordered sequence of musical events for each track and concatenating several tracks into a single sequence, rather than using a single time-ordered sequence where the musical events corresponding to different tracks are interleaved. We also propose a variation of our representation allowing for expressiveness. We present experimental results that demonstrate that MIDI-GPT is able to consistently avoid duplicating the musical material it was trained on, generate music that is stylistically similar to the training dataset, and that attribute controls allow enforcing various constraints on the generated material. We also outline several real-world applications of MIDI-GPT, including collaborations with industry partners that explore the integration and evaluation of MIDI-GPT into commercial products, as well as several artistic works produced using it.
Marginal and Conditional Importance Measures from Machine Learning Models and Their Relationship with Conditional Average Treatment Effect
Authors: Mohammad Kaviul Anam Khan, Olli Saarela, Rafal Kustra
Date: 2025-01-28 00:00:00

Interpreting black-box machine learning models is challenging due to their strong dependence on data and inherently non-parametric nature. This paper reintroduces the concept of importance through "Marginal Variable Importance Metric" (MVIM), a model-agnostic measure of predictor importance based on the true conditional expectation function. MVIM evaluates predictors' influence on continuous or discrete outcomes. A permutation-based estimation approach, inspired by \citet{breiman2001random} and \citet{fisher2019all}, is proposed to estimate MVIM. MVIM estimator is biased when predictors are highly correlated, as black-box models struggle to extrapolate in low-probability regions. To address this, we investigated the bias-variance decomposition of MVIM to understand the source and pattern of the bias under high correlation. A Conditional Variable Importance Metric (CVIM), adapted from \citet{strobl2008conditional}, is introduced to reduce this bias. Both MVIM and CVIM exhibit a quadratic relationship with the conditional average treatment effect (CATE).
Over-Tokenized Transformer: Vocabulary is Generally Worth Scaling
Authors: Hongzhi Huang, Defa Zhu, Banggu Wu, Yutao Zeng, Ya Wang, Qiyang Min, Xun Zhou
Date: 2025-01-28 00:00:00
Tasks: Language Modeling, Language Modelling

Tokenization is a fundamental component of large language models (LLMs), yet its influence on model scaling and performance is not fully explored. In this paper, we introduce Over-Tokenized Transformers, a novel framework that decouples input and output vocabularies to improve language modeling performance. Specifically, our approach scales up input vocabularies to leverage multi-gram tokens. Through extensive experiments, we uncover a log-linear relationship between input vocabulary size and training loss, demonstrating that larger input vocabularies consistently enhance model performance, regardless of model size. Using a large input vocabulary, we achieve performance comparable to double-sized baselines with no additional cost. Our findings highlight the importance of tokenization in scaling laws and provide practical insight for tokenizer design, paving the way for more efficient and powerful LLMs.
Excited-state nonadiabatic dynamics in explicit solvent using machine learned interatomic potentials
Authors: Maximilian X. Tiefenbacher, Brigitta Bachmair, Cheng Giuseppe Chen, Julia Westermayr, Philipp Marquetand, Johannes C. B. Dietschreit, Leticia González
Date: 2025-01-28 00:00:00

Excited-state nonadiabatic simulations with quantum mechanics/molecular mechanics (QM/MM) are essential to understand photoinduced processes in explicit environments. However, the high computational cost of the underlying quantum chemical calculations limits its application in combination with trajectory surface hopping methods. Here, we use FieldSchNet, a machine-learned interatomic potential capable of incorporating electric field effects into the electronic states, to replace traditional QM/MM electrostatic embedding with its ML/MM counterpart for nonadiabatic excited state trajectories. The developed method is applied to furan in water, including five coupled singlet states. Our results demonstrate that with sufficiently curated training data, the ML/MM model reproduces the electronic kinetics and structural rearrangements of QM/MM surface hopping reference simulations. Furthermore, we identify performance metrics that provide robust and interpretable validation of model accuracy.
Few Edges Are Enough: Few-Shot Network Attack Detection with Graph Neural Networks
Authors: Tristan Bilot, Nour El Madhoun, Khaldoun Al Agha, Anis Zouaoui
Date: 2025-01-28 00:00:00
Tasks: Few-Shot Learning, Self-Supervised Learning

Detecting cyberattacks using Graph Neural Networks (GNNs) has seen promising results recently. Most of the state-of-the-art models that leverage these techniques require labeled examples, hard to obtain in many real-world scenarios. To address this issue, unsupervised learning and Self-Supervised Learning (SSL) have emerged as interesting approaches to reduce the dependency on labeled data. Nonetheless, these methods tend to yield more anomalous detection algorithms rather than effective attack detection systems. This paper introduces Few Edges Are Enough (FEAE), a GNN-based architecture trained with SSL and Few-Shot Learning (FSL) to better distinguish between false positive anomalies and actual attacks. To maximize the potential of few-shot examples, our model employs a hybrid self-supervised objective that combines the advantages of contrastive-based and reconstruction-based SSL. By leveraging only a minimal number of labeled attack events, represented as attack edges, FEAE achieves competitive performance on two well-known network datasets compared to both supervised and unsupervised methods. Remarkably, our experimental results unveil that employing only 1 malicious event for each attack type in the dataset is sufficient to achieve substantial improvements. FEAE not only outperforms self-supervised GNN baselines but also surpasses some supervised approaches on one of the datasets.
Online-BLS: An Accurate and Efficient Online Broad Learning System for Data Stream Classification
Authors: Chunyu Lei, Guang-Ze Chen, C. L. Philip Chen, Tong Zhang
Date: 2025-01-28 00:00:00

The state-of-the-art online learning models generally conduct a single online gradient descent when a new sample arrives and thus suffer from suboptimal model weights. To this end, we introduce an online broad learning system framework with closed-form solutions for each online update. Different from employing existing incremental broad learning algorithms for online learning tasks, which tend to incur degraded accuracy and expensive online update overhead, we design an effective weight estimation algorithm and an efficient online updating strategy to remedy the above two deficiencies, respectively. Specifically, an effective weight estimation algorithm is first developed by replacing notorious matrix inverse operations with Cholesky decomposition and forward-backward substitution to improve model accuracy. Second, we devise an efficient online updating strategy that dramatically reduces online update time. Theoretical analysis exhibits the splendid error bound and low time complexity of our model. The most popular test-then-training evaluation experiments on various real-world datasets prove its superiority and efficiency. Furthermore, our framework is naturally extended to data stream scenarios with concept drift and exceeds state-of-the-art baselines.
Quantifying Uncertainty and Variability in Machine Learning: Confidence Intervals for Quantiles in Performance Metric Distributions
Authors: Christoph Lehmann, Yahor Paromau
Date: 2025-01-28 00:00:00
Tasks: Model Selection

Machine learning models are widely used in applications where reliability and robustness are critical. Model evaluation often relies on single-point estimates of performance metrics such as accuracy, F1 score, or mean squared error, that fail to capture the inherent variability in model performance. This variability arises from multiple sources, including train-test split, weights initialization, and hyperparameter tuning. Investigating the characteristics of performance metric distributions, rather than focusing on a single point only, is essential for informed decision-making during model selection and optimization, especially in high-stakes settings. How does the performance metric vary due to intrinsic uncertainty in the selected modeling approach? For example, train-test split is modified, initial weights for optimization are modified or hyperparameter tuning is done using an algorithm with probabilistic nature? This is shifting the focus from identifying a single best model to understanding a distribution of the performance metric that captures variability across different training conditions. By running multiple experiments with varied settings, empirical distributions of performance metrics can be generated. Analyzing these distributions can lead to more robust models that generalize well across diverse scenarios. This contribution explores the use of quantiles and confidence intervals to analyze such distributions, providing a more complete understanding of model performance and its uncertainty. Aimed at a statistically interested audience within the machine learning community, the suggested approaches are easy to implement and apply to various performance metrics for classification and regression problems. Given the often long training times in ML, particular attention is given to small sample sizes (in the order of 10-25).
Projection-free Algorithms for Online Convex Optimization with Adversarial Constraints
Authors: Dhruv Sarkar, Aprameyo Chakrabartty, Subhamon Supantha, Palash Dey, Abhishek Sinha
Date: 2025-01-28 00:00:00

We study a generalization of the Online Convex Optimization (OCO) framework with time-varying adversarial constraints. In this problem, after selecting a feasible action from the convex decision set $X,$ a convex constraint function is revealed alongside the cost function in each round. Our goal is to design a computationally efficient learning policy that achieves a small regret with respect to the cost functions and a small cumulative constraint violation (CCV) with respect to the constraint functions over a horizon of length $T$. It is well-known that the projection step constitutes the major computational bottleneck of the standard OCO algorithms. However, for many structured decision sets, linear functions can be efficiently optimized over the decision set. We propose a *projection-free* online policy which makes a single call to a Linear Program (LP) solver per round. Our method outperforms state-of-the-art projection-free online algorithms with adversarial constraints, achieving improved bounds of $\tilde{O}(T^{\frac{3}{4}})$ for both regret and CCV. The proposed algorithm is conceptually simple - it first constructs a surrogate cost function as a non-negative linear combination of the cost and constraint functions. Then, it passes the surrogate costs to a new, adaptive version of the online conditional gradient subroutine, which we propose in this paper.
On Rollouts in Model-Based Reinforcement Learning
Authors: Bernd Frauenknecht, Devdutt Subhasish, Friedrich Solowjow, Sebastian Trimpe
Date: 2025-01-28 00:00:00
Tasks: model, Model-based Reinforcement Learning, MuJoCo, reinforcement-learning, Reinforcement Learning

Model-based reinforcement learning (MBRL) seeks to enhance data efficiency by learning a model of the environment and generating synthetic rollouts from it. However, accumulated model errors during these rollouts can distort the data distribution, negatively impacting policy learning and hindering long-term planning. Thus, the accumulation of model errors is a key bottleneck in current MBRL methods. We propose Infoprop, a model-based rollout mechanism that separates aleatoric from epistemic model uncertainty and reduces the influence of the latter on the data distribution. Further, Infoprop keeps track of accumulated model errors along a model rollout and provides termination criteria to limit data corruption. We demonstrate the capabilities of Infoprop in the Infoprop-Dyna algorithm, reporting state-of-the-art performance in Dyna-style MBRL on common MuJoCo benchmark tasks while substantially increasing rollout length and data quality.
A Unified Evaluation Framework for Epistemic Predictions
Authors: Shireen Kudukkil Manchingal, Muhammad Mubashar, Kaizheng Wang, Fabio Cuzzolin
Date: 2025-01-28 00:00:00

Predictions of uncertainty-aware models are diverse, ranging from single point estimates (often averaged over prediction samples) to predictive distributions, to set-valued or credal-set representations. We propose a novel unified evaluation framework for uncertainty-aware classifiers, applicable to a wide range of model classes, which allows users to tailor the trade-off between accuracy and precision of predictions via a suitably designed performance metric. This makes possible the selection of the most suitable model for a particular real-world application as a function of the desired trade-off. Our experiments, concerning Bayesian, ensemble, evidential, deterministic, credal and belief function classifiers on the CIFAR-10, MNIST and CIFAR-100 datasets, show that the metric behaves as desired.
RAINER: A Robust Ensemble Learning Grid Search-Tuned Framework for Rainfall Patterns Prediction
Authors: Zhenqi Li, Junhao Zhong, Hewei Wang, Jinfeng Xu, Yijie Li, Jinjiang You, Jiayi Zhang, Runzhi Wu, Soumyabrata Dev
Date: 2025-01-28 00:00:00
Tasks: Dimensionality Reduction, Ensemble Learning, Feature Engineering, Imputation, Kolmogorov-Arnold Networks, Missing Values

Rainfall prediction remains a persistent challenge due to the highly nonlinear and complex nature of meteorological data. Existing approaches lack systematic utilization of grid search for optimal hyperparameter tuning, relying instead on heuristic or manual selection, frequently resulting in sub-optimal results. Additionally, these methods rarely incorporate newly constructed meteorological features such as differences between temperature and humidity to capture critical weather dynamics. Furthermore, there is a lack of systematic evaluation of ensemble learning techniques and limited exploration of diverse advanced models introduced in the past one or two years. To address these limitations, we propose a robust ensemble learning grid search-tuned framework (RAINER) for rainfall prediction. RAINER incorporates a comprehensive feature engineering pipeline, including outlier removal, imputation of missing values, feature reconstruction, and dimensionality reduction via Principal Component Analysis (PCA). The framework integrates novel meteorological features to capture dynamic weather patterns and systematically evaluates non-learning mathematical-based methods and a variety of machine learning models, from weak classifiers to advanced neural networks such as Kolmogorov-Arnold Networks (KAN). By leveraging grid search for hyperparameter tuning and ensemble voting techniques, RAINER achieves promising results within real-world datasets.
DBSCAN in domains with periodic boundary conditions
Authors: Xander M. de Wit, Alessandro Gabbana
Date: 2025-01-28 00:00:00
Tasks: Clustering

Many scientific problems involve data that is embedded in a space with periodic boundary conditions. This can for instance be related to an inherent cyclic or rotational symmetry in the data or a spatially extended periodicity. When analyzing such data, well-tailored methods are needed to obtain efficient approaches that obey the periodic boundary conditions of the problem. In this work, we present a method for applying a clustering algorithm to data embedded in a periodic domain based on the DBSCAN algorithm, a widely used unsupervised machine learning method that identifies clusters in data. The proposed method internally leverages the conventional DBSCAN algorithm for domains with open boundaries, such that it remains compatible with all optimized implementations for neighborhood searches in open domains. In this way, it retains the same optimized runtime complexity of $O(N\log N)$. We demonstrate the workings of the proposed method using synthetic data in one, two and three dimensions and also apply it to a real-world example involving the clustering of bubbles in a turbulent flow. The proposed approach is implemented in a ready-to-use Python package that we make publicly available.
Enhancing Web Service Anomaly Detection via Fine-grained Multi-modal Association and Frequency Domain Analysis
Authors: Xixuan Yang, Xin Huang, Chiming Duan, Tong Jia, Shandong Dong, Ying Li, Gang Huang
Date: 2025-01-28 00:00:00
Tasks: Anomaly Detection

Anomaly detection is crucial for ensuring the stability and reliability of web service systems. Logs and metrics contain multiple information that can reflect the system's operational state and potential anomalies. Thus, existing anomaly detection methods use logs and metrics to detect web service systems' anomalies through data fusion approaches. They associate logs and metrics using coarse-grained time window alignment and capture the normal patterns of system operation through reconstruction. However, these methods have two issues that limit their performance in anomaly detection. First, due to asynchrony between logs and metrics, coarse-grained time window alignment cannot achieve a precise association between the two modalities. Second, reconstruction-based methods suffer from severe overgeneralization problems, resulting in anomalies being accurately reconstructed. In this paper, we propose a novel anomaly detection method named FFAD to address these two issues. On the one hand, FFAD employs graph-based alignment to mine and extract associations between the modalities from the constructed log-metric relation graph, achieving precise associations between logs and metrics. On the other hand, we improve the model's fit to normal data distributions through Fourier Frequency Focus, thereby enhancing the effectiveness of anomaly detection. We validated the effectiveness of our model on two real-world industrial datasets and one open-source dataset. The results show that our method achieves an average anomaly detection F1-score of 93.6%, representing an 8.8% improvement over previous state-of-the-art methods.
Empirical modeling and hybrid machine learning framework for nucleate pool boiling on microchannel structured surfaces
Authors: Vijay Kuberan, Sateesh Gedupudi
Date: 2025-01-28 00:00:00
Tasks: Hybrid Machine Learning, Physics-informed machine learning

Micro-structured surfaces influence nucleation characteristics and bubble dynamics besides increasing the heat transfer surface area, thus enabling efficient nucleate boiling heat transfer. Modeling the pool boiling heat transfer characteristics of these surfaces under varied conditions is essential in diverse applications. A new empirical correlation for nucleate boiling on microchannel structured surfaces has been proposed with the data collected from various experiments in previous studies since the existing correlations are limited by their accuracy and narrow operating ranges. This study also examines various Machine Learning (ML) algorithms and Deep Neural Networks (DNN) on the microchannel structured surfaces dataset to predict the nucleate pool boiling Heat Transfer Coefficient (HTC). With the aim to integrate both the ML and domain knowledge, a Physics-Informed Machine Learning Aided Framework (PIMLAF) is proposed. The proposed correlation in this study is employed as the prior physics-based model for PIMLAF, and a DNN is employed to model the residuals of the prior model. This hybrid framework achieved the best performance in comparison to the other ML models and DNNs. This framework is able to generalize well for different datasets because the proposed correlation provides the baseline knowledge of the boiling behavior. Also, SHAP interpretation analysis identifies the critical parameters impacting the model predictions and their effect on HTC prediction. This analysis further makes the model more robust and reliable. Keywords: Pool boiling, Microchannels, Heat transfer coefficient, Correlation analysis, Machine learning, Deep neural network, Physics-informed machine learning aided framework, SHAP analysis