pwc-archive/papers-with-abstracts huggingface dataset:
MLE-Dojo: Interactive Environments for Empowering LLM Agents in Machine Learning Engineering
Authors: Rushi Qiang, Yuchen Zhuang, Yinghao Li, Dingu Sagar V K, Rongzhi Zhang, Changhao Li, Ian Shu-Hei Wong, Sherry Yang, Percy Liang, Chao Zhang, Bo Dai
Date: 2025-05-12 00:00:00
Tasks: Large Language Model, reinforcement-learning, Reinforcement Learning

We introduce MLE-Dojo, a Gym-style framework for systematically reinforcement learning, evaluating, and improving autonomous large language model (LLM) agents in iterative machine learning engineering (MLE) workflows. Unlike existing benchmarks that primarily rely on static datasets or single-attempt evaluations, MLE-Dojo provides an interactive environment enabling agents to iteratively experiment, debug, and refine solutions through structured feedback loops. Built upon 200+ real-world Kaggle challenges, MLE-Dojo covers diverse, open-ended MLE tasks carefully curated to reflect realistic engineering scenarios such as data processing, architecture search, hyperparameter tuning, and code debugging. Its fully executable environment supports comprehensive agent training via both supervised fine-tuning and reinforcement learning, facilitating iterative experimentation, realistic data sampling, and real-time outcome verification. Extensive evaluations of eight frontier LLMs reveal that while current models achieve meaningful iterative improvements, they still exhibit significant limitations in autonomously generating long-horizon solutions and efficiently resolving complex errors. Furthermore, MLE-Dojo's flexible and extensible architecture seamlessly integrates diverse data sources, tools, and evaluation protocols, uniquely enabling model-based agent tuning and promoting interoperability, scalability, and reproducibility. We open-source our framework and benchmarks to foster community-driven innovation towards next-generation MLE agents.
Synthesizing Diverse Network Flow Datasets with Scalable Dynamic Multigraph Generation
Authors: Arya Grayeli, Vipin Swarup, Steven E. Noel
Date: 2025-05-12 00:00:00
Tasks: Diversity, Generative Adversarial Network, Graph Generation

Obtaining real-world network datasets is often challenging because of privacy, security, and computational constraints. In the absence of such datasets, graph generative models become essential tools for creating synthetic datasets. In this paper, we introduce a novel machine learning model for generating high-fidelity synthetic network flow datasets that are representative of real-world networks. Our approach involves the generation of dynamic multigraphs using a stochastic Kronecker graph generator for structure generation and a tabular generative adversarial network for feature generation. We further employ an XGBoost (eXtreme Gradient Boosting) model for graph alignment, ensuring accurate overlay of features onto the generated graph structure. We evaluate our model using new metrics that assess both the accuracy and diversity of the synthetic graphs. Our results demonstrate improvements in accuracy over previous large-scale graph generation methods while maintaining similar efficiency. We also explore the trade-off between accuracy and diversity in synthetic graph dataset creation, a topic not extensively covered in related works. Our contributions include the synthesis and evaluation of large real-world netflow datasets and the definition of new metrics for evaluating synthetic graph generative models.
Tagging fully hadronic exotic decays of the vectorlike $\mathbf{B}$ quark using a graph neural network
Authors: Jai Bardhan, Tanumoy Mandal, Subhadip Mitra, Cyrin Neeraj, Mihir Rawat
Date: 2025-05-12 00:00:00
Tasks: Graph Neural Network

Following up on our earlier study in [J. Bardhan et al., Machine learning-enhanced search for a vectorlike singlet B quark decaying to a singlet scalar or pseudoscalar, Phys. Rev. D 107 (2023) 115001; arXiv:2212.02442], we investigate the LHC prospects of pair-produced vectorlike $B$ quarks decaying exotically to a new gauge-singlet (pseudo)scalar field $\Phi$ and a $b$ quark. After the electroweak symmetry breaking, the $\Phi$ decays predominantly to $gg/bb$ final states, leading to a fully hadronic $2b+4j$ or $6b$ signature. Because of the large Standard Model background and the lack of leptonic handles, it is a difficult channel to probe. To overcome the challenge, we employ a hybrid deep learning model containing a graph neural network followed by a deep neural network. We estimate that such a state-of-the-art deep learning analysis pipeline can lead to a performance comparable to that in the semi-leptonic mode, taking the discovery (exclusion) reach up to about $M_B=1.8\:(2.4)$~TeV at HL-LHC when $B$ decays fully exotically, i.e., BR$(B \to b\Phi) = 100\%$.
Solving Nonlinear PDEs with Sparse Radial Basis Function Networks
Authors: Zihan Shao, Konstantin Pieper, Xiaochuan Tian
Date: 2025-05-12 00:00:00
Tasks: Computational Efficiency, feature selection

We propose a novel framework for solving nonlinear PDEs using sparse radial basis function (RBF) networks. Sparsity-promoting regularization is employed to prevent over-parameterization and reduce redundant features. This work is motivated by longstanding challenges in traditional RBF collocation methods, along with the limitations of physics-informed neural networks (PINNs) and Gaussian process (GP) approaches, aiming to blend their respective strengths in a unified framework. The theoretical foundation of our approach lies in the function space of Reproducing Kernel Banach Spaces (RKBS) induced by one-hidden-layer neural networks of possibly infinite width. We prove a representer theorem showing that the sparse optimization problem in the RKBS admits a finite solution and establishes error bounds that offer a foundation for generalizing classical numerical analysis. The algorithmic framework is based on a three-phase algorithm to maintain computational efficiency through adaptive feature selection, second-order optimization, and pruning of inactive neurons. Numerical experiments demonstrate the effectiveness of our method and highlight cases where it offers notable advantages over GP approaches. This work opens new directions for adaptive PDE solvers grounded in rigorous analysis with efficient, learning-inspired implementation.
The Pitfalls of Benchmarking in Algorithm Selection: What We Are Getting Wrong
Authors: Gašper Petelin, Gjorgjina Cenikj
Date: 2025-05-12 00:00:00
Tasks: Benchmarking

Algorithm selection, aiming to identify the best algorithm for a given problem, plays a pivotal role in continuous black-box optimization. A common approach involves representing optimization functions using a set of features, which are then used to train a machine learning meta-model for selecting suitable algorithms. Various approaches have demonstrated the effectiveness of these algorithm selection meta-models. However, not all evaluation approaches are equally valid for assessing the performance of meta-models. We highlight methodological issues that frequently occur in the community and should be addressed when evaluating algorithm selection approaches. First, we identify flaws with the "leave-instance-out" evaluation technique. We show that non-informative features and meta-models can achieve high accuracy, which should not be the case with a well-designed evaluation framework. Second, we demonstrate that measuring the performance of optimization algorithms with metrics sensitive to the scale of the objective function requires careful consideration of how this impacts the construction of the meta-model, its predictions, and the model's error. Such metrics can falsely present overly optimistic performance assessments of the meta-models. This paper emphasizes the importance of careful evaluation, as loosely defined methodologies can mislead researchers, divert efforts, and introduce noise into the field
Assessing the Chemical Intelligence of Large Language Models
Authors: Nicholas T. Runcie, Charlotte M. Deane, Fergus Imrie
Date: 2025-05-12 00:00:00
Tasks: Multiple-choice

Large Language Models are versatile, general-purpose tools with a wide range of applications. Recently, the advent of "reasoning models" has led to substantial improvements in their abilities in advanced problem-solving domains such as mathematics and software engineering. In this work, we assessed the ability of reasoning models to directly perform chemistry tasks, without any assistance from external tools. We created a novel benchmark, called ChemIQ, which consists of 796 questions assessing core concepts in organic chemistry, focused on molecular comprehension and chemical reasoning. Unlike previous benchmarks, which primarily use multiple choice formats, our approach requires models to construct short-answer responses, more closely reflecting real-world applications. The reasoning models, exemplified by OpenAI's o3-mini, correctly answered 28%-59% of questions depending on the reasoning level used, with higher reasoning levels significantly increasing performance on all tasks. These models substantially outperformed the non-reasoning model, GPT-4o, which achieved only 7% accuracy. We found that Large Language Models can now convert SMILES strings to IUPAC names, a task earlier models were unable to perform. Additionally, we show that the latest reasoning models can elucidate structures from 1H and 13C NMR data, correctly generating SMILES strings for 74% of molecules containing up to 10 heavy atoms, and in one case solving a structure comprising 21 heavy atoms. For each task, we found evidence that the reasoning process mirrors that of a human chemist. Our results demonstrate that the latest reasoning models have the ability to perform advanced chemical reasoning.
Spoken Language Understanding on Unseen Tasks With In-Context Learning
Authors: Neeraj Agrawal, Sriram Ganapathy
Date: 2025-05-12 00:00:00
Tasks: In-Context Learning, Spoken Language Understanding

Spoken language understanding (SLU) tasks involve diverse skills that probe the information extraction, classification and/or generation capabilities of models. In this setting, task-specific training data may not always be available. While traditional task-specific SLU models are unable to cater to such requirements, the speech-text large language models (LLMs) offer a promising alternative with emergent abilities. However, out of-the-box, our evaluations indicate that the zero/few-shot performance of prominent open-source speech-text LLMs on SLU tasks are not up to the mark. In this paper, we introduce a novel approach to robust task-agnostic fine-tuning using randomized class labels. With this proposed fine-tuning, we illustrate that the performance of the speech-text LLMs on an unseen task is significantly improved over standard approaches. Critically, the proposed approach avoids the requirement of task-specific data annotations for enabling new tasks in speech-text LLMs.
Training neural control variates using correlated configurations
Authors: Hyunwoo Oh
Date: 2025-05-12 00:00:00

Neural control variates (NCVs) have emerged as a powerful tool for variance reduction in Monte Carlo (MC) simulations, particularly in high-dimensional problems where traditional control variates are difficult to construct analytically. By training neural networks to learn auxiliary functions correlated with the target observable, NCVs can significantly reduce estimator variance while preserving unbiasedness. However, a critical but often overlooked aspect of NCV training is the role of autocorrelated samples generated by Markov Chain Monte Carlo (MCMC). While such samples are typically discarded for error estimation due to their statistical redundancy, they may contain useful information about the structure of the underlying probability distribution that can benefit the training process. In this work, we systematically examine the effect of using correlated configurations in training neural control variates. We demonstrate, both conceptually and numerically, that training on correlated data can improve control variate performance, especially in settings with limited computational resources. Our analysis includes empirical results from $U(1)$ gauge theory and scalar field theory, illustrating when and how autocorrelated samples enhance NCV construction. These findings provide practical guidance for the efficient use of MCMC data in training neural networks.
SmartUT: Receive Beamforming for Spectral Coexistence of NGSO Satellite Systems
Authors: Almoatssimbillah Saifaldawla, Eva Lagunas, Flor Ortiz, Abuzar B. M. Adam, Symeon Chatzinotas
Date: 2025-05-12 00:00:00
Tasks: Mamba

In this paper, we investigate downlink co-frequency interference (CFI) mitigation in non-geostationary satellites orbits (NGSOs) co-existing systems. Traditional mitigation techniques, such as Zero-forcing (ZF), produce a null towards the direction of arrivals (DOAs) of the interfering signals, but they suffer from high computational complexity due to matrix inversions and required knowledge of the channel state information (CSI). Furthermore, adaptive beamformers, such as sample matrix inversion (SMI)-based minimum variance, provide poor performance when the available snapshots are limited. We propose a Mamba-based beamformer (MambaBF) that leverages an unsupervised deep learning (DL) approach and can be deployed on the user terminal (UT) antenna array, for assisting downlink beamforming and CFI mitigation using only a limited number of available array snapshots as input, and without CSI knowledge. Simulation results demonstrate that MambaBF consistently outperforms conventional beamforming techniques in mitigating interference and maximizing the signal-to-interference-plus-noise ratio (SINR), particularly under challenging conditions characterized by low SINR, limited snapshots, and imperfect CSI.
ISAC: An Invertible and Stable Auditory Filter Bank with Customizable Kernels for ML Integration
Authors: Daniel Haider, Felix Perfler, Peter Balazs, Clara Hollomey, Nicki Holighaus
Date: 2025-05-12 00:00:00
Tasks: ISAC

This paper introduces ISAC, an invertible and stable, perceptually-motivated filter bank that is specifically designed to be integrated into machine learning paradigms. More precisely, the center frequencies and bandwidths of the filters are chosen to follow a non-linear, auditory frequency scale, the filter kernels have user-defined maximum temporal support and may serve as learnable convolutional kernels, and there exists a corresponding filter bank such that both form a perfect reconstruction pair. ISAC provides a powerful and user-friendly audio front-end suitable for any application, including analysis-synthesis schemes.
4TaStiC: Time and trend traveling time series clustering for classifying long-term type 2 diabetes patients
Authors: Onthada Preedasawakul, Nathakhun Wiroonsri
Date: 2025-05-12 00:00:00
Tasks: Clustering, Time Series, Time Series Clustering

Diabetes is one of the most prevalent diseases worldwide, characterized by persistently high blood sugar levels, capable of damaging various internal organs and systems. Diabetes patients require routine check-ups, resulting in a time series of laboratory records, such as hemoglobin A1c, which reflects each patient's health behavior over time and informs their doctor's recommendations. Clustering patients into groups based on their entire time series data assists doctors in making recommendations and choosing treatments without the need to review all records. However, time series clustering of this type of dataset introduces some challenges; patients visit their doctors at different time points, making it difficult to capture and match trends, peaks, and patterns. Additionally, two aspects must be considered: differences in the levels of laboratory results and differences in trends and patterns. To address these challenges, we introduce a new clustering algorithm called Time and Trend Traveling Time Series Clustering (4TaStiC), using a base dissimilarity measure combined with Euclidean and Pearson correlation metrics. We evaluated this algorithm on artificial datasets, comparing its performance with that of seven existing methods. The results show that 4TaStiC outperformed the other methods on the targeted datasets. Finally, we applied 4TaStiC to cluster a cohort of 1,989 type 2 diabetes patients at Siriraj Hospital. Each group of patients exhibits clear characteristics that will benefit doctors in making efficient clinical decisions. Furthermore, the proposed algorithm can be applied to contexts outside the medical field.
Heterogeneous Data Game: Characterizing the Model Competition Across Multiple Data Sources
Authors: Renzhe Xu, Kang Wang, Bo Li
Date: 2025-05-12 00:00:00

Data heterogeneity across multiple sources is common in real-world machine learning (ML) settings. Although many methods focus on enabling a single model to handle diverse data, real-world markets often comprise multiple competing ML providers. In this paper, we propose a game-theoretic framework -- the Heterogeneous Data Game -- to analyze how such providers compete across heterogeneous data sources. We investigate the resulting pure Nash equilibria (PNE), showing that they can be non-existent, homogeneous (all providers converge on the same model), or heterogeneous (providers specialize in distinct data sources). Our analysis spans monopolistic, duopolistic, and more general markets, illustrating how factors such as the "temperature" of data-source choice models and the dominance of certain data sources shape equilibrium outcomes. We offer theoretical insights into both homogeneous and heterogeneous PNEs, guiding regulatory policies and practical strategies for competitive ML marketplaces.
SpecRouter: Adaptive Routing for Multi-Level Speculative Decoding in Large Language Models
Authors: Hang Wu, Jianian Zhu, Yinghui Li, Haojie Wang, Biao Hou, Jidong Zhai
Date: 2025-05-12 00:00:00
Tasks: Scheduling

Large Language Models (LLMs) present a critical trade-off between inference quality and computational cost: larger models offer superior capabilities but incur significant latency, while smaller models are faster but less powerful. Existing serving strategies often employ fixed model scales or static two-stage speculative decoding, failing to dynamically adapt to the varying complexities of user requests or fluctuations in system performance. This paper introduces \systemname{}, a novel framework that reimagines LLM inference as an adaptive routing problem solved through multi-level speculative decoding. \systemname{} dynamically constructs and optimizes inference "paths" (chains of models) based on real-time feedback, addressing the limitations of static approaches. Our contributions are threefold: (1) An \textbf{adaptive model chain scheduling} mechanism that leverages performance profiling (execution times) and predictive similarity metrics (derived from token distribution divergence) to continuously select the optimal sequence of draft and verifier models, minimizing predicted latency per generated token. (2) A \textbf{multi-level collaborative verification} framework where intermediate models within the selected chain can validate speculative tokens, reducing the verification burden on the final, most powerful target model. (3) A \textbf{synchronized state management} system providing efficient, consistent KV cache handling across heterogeneous models in the chain, including precise, low-overhead rollbacks tailored for asynchronous batch processing inherent in multi-level speculation. Preliminary experiments demonstrate the validity of our method.
Transfer Learning Across Fixed-Income Product Classes
Authors: Nicolas Camenzind, Damir Filipovic
Date: 2025-05-12 00:00:00
Tasks: Transfer Learning, valid

We propose a framework for transfer learning of discount curves across different fixed-income product classes. Motivated by challenges in estimating discount curves from sparse or noisy data, we extend kernel ridge regression (KR) to a vector-valued setting, formulating a convex optimization problem in a vector-valued reproducing kernel Hilbert space (RKHS). Each component of the solution corresponds to the discount curve implied by a specific product class. We introduce an additional regularization term motivated by economic principles, promoting smoothness of spread curves between product classes, and show that it leads to a valid separable kernel structure. A main theoretical contribution is a decomposition of the vector-valued RKHS norm induced by separable kernels. We further provide a Gaussian process interpretation of vector-valued KR, enabling quantification of estimation uncertainty. Illustrative examples demonstrate that transfer learning significantly improves extrapolation performance and tightens confidence intervals compared to single-curve estimation.
Joint Graph Convolution and Sequential Modeling for Scalable Network Traffic Estimation
Authors: Nan Jiang, Wenxuan Zhu, Xu Han, Weiqiang Huang, Yumeng Sun
Date: 2025-05-12 00:00:00

This study focuses on the challenge of predicting network traffic within complex topological environments. It introduces a spatiotemporal modeling approach that integrates Graph Convolutional Networks (GCN) with Gated Recurrent Units (GRU). The GCN component captures spatial dependencies among network nodes, while the GRU component models the temporal evolution of traffic data. This combination allows for precise forecasting of future traffic patterns. The effectiveness of the proposed model is validated through comprehensive experiments on the real-world Abilene network traffic dataset. The model is benchmarked against several popular deep learning methods. Furthermore, a set of ablation experiments is conducted to examine the influence of various components on performance, including changes in the number of graph convolution layers, different temporal modeling strategies, and methods for constructing the adjacency matrix. Results indicate that the proposed approach achieves superior performance across multiple metrics, demonstrating robust stability and strong generalization capabilities in complex network traffic forecasting scenarios.
Convergence of Time-Averaged Mean Field Gradient Descent Dynamics for Continuous Multi-Player Zero-Sum Games
Authors: Yulong Lu, Pierre Monmarché
Date: 2025-05-12 00:00:00

The approximation of mixed Nash equilibria (MNE) for zero-sum games with mean-field interacting players has recently raised much interest in machine learning. In this paper we propose a mean-field gradient descent dynamics for finding the MNE of zero-sum games involving $K$ players with $K\geq 2$. The evolution of the players' strategy distributions follows coupled mean-field gradient descent flows with momentum, incorporating an exponentially discounted time-averaging of gradients. First, in the case of a fixed entropic regularization, we prove an exponential convergence rate for the mean-field dynamics to the mixed Nash equilibrium with respect to the total variation metric. This improves a previous polynomial convergence rate for a similar time-averaged dynamics with different averaging factors. Moreover, unlike previous two-scale approaches for finding the MNE, our approach treats all player types on the same time scale. We also show that with a suitable choice of decreasing temperature, a simulated annealing version of the mean-field dynamics converges to an MNE of the initial unregularized problem.