pwc-archive/papers-with-abstracts huggingface dataset:
DeepONet Augmented by Randomized Neural Networks for Efficient Operator Learning in PDEs
Authors: Zhaoxi Jiang, Fei Wang
Date: 2025-03-01 00:00:00
Tasks: Operator learning

Deep operator networks (DeepONets) represent a powerful class of data-driven methods for operator learning, demonstrating strong approximation capabilities for a wide range of linear and nonlinear operators. They have shown promising performance in learning operators that govern partial differential equations (PDEs), including diffusion-reaction systems and Burgers' equations. However, the accuracy of DeepONets is often constrained by computational limitations and optimization challenges inherent in training deep neural networks. Furthermore, the computational cost associated with training these networks is typically very high. To address these challenges, we leverage randomized neural networks (RaNNs), in which the parameters of the hidden layers remain fixed following random initialization. RaNNs compute the output layer parameters using the least-squares method, significantly reducing training time and mitigating optimization errors. In this work, we integrate DeepONets with RaNNs to propose RaNN-DeepONets, a hybrid architecture designed to balance accuracy and efficiency. Furthermore, to mitigate the need for extensive data preparation, we introduce the concept of physics-informed RaNN-DeepONets. Instead of relying on data generated through other time-consuming numerical methods, we incorporate PDE information directly into the training process. We evaluate the proposed model on three benchmark PDE problems: diffusion-reaction dynamics, Burgers' equation, and the Darcy flow problem. Through these tests, we assess its ability to learn nonlinear operators with varying input types. When compared to the standard DeepONet framework, RaNN-DeepONets achieves comparable accuracy while reducing computational costs by orders of magnitude. These results highlight the potential of RaNN-DeepONets as an efficient alternative for operator learning in PDE-based systems.
Towards Understanding the Benefit of Multitask Representation Learning in Decision Process
Authors: Rui Lu, Yang Yue, Andrew Zhao, Simon Du, Gao Huang
Date: 2025-03-01 00:00:00
Tasks: Multi-Armed Bandits, Reinforcement Learning (RL), Representation Learning, Transfer Learning

Multitask Representation Learning (MRL) has emerged as a prevalent technique to improve sample efficiency in Reinforcement Learning (RL). Empirical studies have found that training agents on multiple tasks simultaneously within online and transfer learning environments can greatly improve efficiency. Despite its popularity, a comprehensive theoretical framework that elucidates its operational efficacy remains incomplete. Prior analyses have predominantly assumed that agents either possess a pre-known representation function or utilize functions from a linear class, where both are impractical. The complexity of real-world applications typically requires the use of sophisticated, non-linear functions such as neural networks as representation function, which are not pre-existing but must be learned. Our work tries to fill the gap by extending the analysis to \textit{unknown non-linear} representations, giving a comprehensive analysis for its mechanism in online and transfer learning setting. We consider the setting that an agent simultaneously playing $M$ contextual bandits (or MDPs), developing a shared representation function $\phi$ from a non-linear function class $\Phi$ using our novel Generalized Functional Upper Confidence Bound algorithm (GFUCB). We formally prove that this approach yields a regret upper bound that outperforms the lower bound associated with learning $M$ separate tasks, marking the first demonstration of MRL's efficacy in a general function class. This framework also explains the contribution of representations to transfer learning when faced with new, yet related tasks, and identifies key conditions for successful transfer. Empirical experiments further corroborate our theoretical findings.
Improving clustering quality evaluation in noisy Gaussian mixtures
Authors: Renato Cordeiro de Amorim, Vladimir Makarenkov
Date: 2025-03-01 00:00:00
Tasks: Clustering, Feature Importance

Clustering is a well-established technique in machine learning and data analysis, widely used across various domains. Cluster validity indices, such as the Average Silhouette Width, Calinski-Harabasz, and Davies-Bouldin indices, play a crucial role in assessing clustering quality when external ground truth labels are unavailable. However, these measures can be affected by the feature relevance issue, potentially leading to unreliable evaluations in high-dimensional or noisy data sets. We introduce a theoretically grounded Feature Importance Rescaling (FIR) method that enhances the quality of clustering validation by adjusting feature contributions based on their dispersion. It attenuates noise features, clarifies clustering compactness and separation, and thereby aligns clustering validation more closely with the ground truth. Through extensive experiments on synthetic data sets under different configurations, we demonstrate that FIR consistently improves the correlation between the values of cluster validity indices and the ground truth, particularly in settings with noisy or irrelevant features. The results show that FIR increases the robustness of clustering evaluation, reduces variability in performance across different data sets, and remains effective even when clusters exhibit significant overlap. These findings highlight the potential of FIR as a valuable enhancement of clustering validation, making it a practical tool for unsupervised learning tasks where labelled data is unavailable.
Asynchronous Personalized Federated Learning through Global Memorization
Authors: Fan Wan, Yuchen Li, Xueqi Qiu, Rui Sun, Leyuan Zhang, Xingyu Miao, Tianyu Zhang, Haoran Duan, Yang Long
Date: 2025-03-01 00:00:00
Tasks: Federated Learning, Memorization, Personalized Federated Learning, Privacy Preserving, Transfer Learning, Zero-Shot Learning

The proliferation of Internet of Things devices and advances in communication technology have unleashed an explosion of personal data, amplifying privacy concerns amid stringent regulations like GDPR and CCPA. Federated Learning offers a privacy preserving solution by enabling collaborative model training across decentralized devices without centralizing sensitive data. However, statistical heterogeneity from non-independent and identically distributed datasets and system heterogeneity due to client dropouts particularly those with monopolistic classes severely degrade the global model's performance. To address these challenges, we propose the Asynchronous Personalized Federated Learning framework, which empowers clients to develop personalized models using a server side semantic generator. This generator, trained via data free knowledge transfer under global model supervision, enhances client data diversity by producing both seen and unseen samples, the latter enabled by Zero-Shot Learning to mitigate dropout-induced data loss. To counter the risks of synthetic data impairing training, we introduce a decoupled model interpolation method, ensuring robust personalization. Extensive experiments demonstrate that AP FL significantly outperforms state of the art FL methods in tackling non-IID distributions and client dropouts, achieving superior accuracy and resilience across diverse real-world scenarios.
Using Machine Learning for move sequence visualization and generation in climbing
Authors: Thomas Rimbot, Martin Jaggi, Luis Barba
Date: 2025-03-01 00:00:00

In this work, we investigate the application of Machine Learning techniques to sport climbing. Expanding upon previous projects, we develop a visualization tool for move sequence evaluation on a given boulder. Then, we look into move sequence prediction from simple holds sequence information using three different Transformer models. While the results are not conclusive, they are a first step in this kind of approach and lay the ground for future work.
G-OSR: A Comprehensive Benchmark for Graph Open-Set Recognition
Authors: Yicong Dong, Rundong He, Guangyao Chen, Wentao Zhang, Zhongyi Han, Jieming Shi, Yilong Yin
Date: 2025-03-01 00:00:00
Tasks: Anomaly Detection, Graph Anomaly Detection, Graph Learning, Knowledge Graphs, Open Set Learning, Out-of-Distribution Detection

Graph Neural Networks (GNNs) have achieved significant success in machine learning, with wide applications in social networks, bioinformatics, knowledge graphs, and other fields. Most research assumes ideal closed-set environments. However, in real-world open-set environments, graph learning models face challenges in robustness and reliability due to unseen classes. This highlights the need for Graph Open-Set Recognition (GOSR) methods to address these issues and ensure effective GNN application in practical scenarios. Research in GOSR is in its early stages, with a lack of a comprehensive benchmark spanning diverse tasks and datasets to evaluate methods. Moreover, traditional methods, Graph Out-of-Distribution Detection (GOODD), GOSR, and Graph Anomaly Detection (GAD) have mostly evolved in isolation, with little exploration of their interconnections or potential applications to GOSR. To fill these gaps, we introduce \textbf{G-OSR}, a comprehensive benchmark for evaluating GOSR methods at both the node and graph levels, using datasets from multiple domains to ensure fair and standardized comparisons of effectiveness and efficiency across traditional, GOODD, GOSR, and GAD methods. The results offer critical insights into the generalizability and limitations of current GOSR methods and provide valuable resources for advancing research in this field through systematic analysis of diverse approaches.
Homomorphism Expressivity of Spectral Invariant Graph Neural Networks
Authors: Jingchu Gai, Yiheng Du, Bohang Zhang, Haggai Maron, LiWei Wang
Date: 2025-03-01 00:00:00
Tasks: Subgraph Counting

Graph spectra are an important class of structural features on graphs that have shown promising results in enhancing Graph Neural Networks (GNNs). Despite their widespread practical use, the theoretical understanding of the power of spectral invariants -- particularly their contribution to GNNs -- remains incomplete. In this paper, we address this fundamental question through the lens of homomorphism expressivity, providing a comprehensive and quantitative analysis of the expressive power of spectral invariants. Specifically, we prove that spectral invariant GNNs can homomorphism-count exactly a class of specific tree-like graphs which we refer to as parallel trees. We highlight the significance of this result in various contexts, including establishing a quantitative expressiveness hierarchy across different architectural variants, offering insights into the impact of GNN depth, and understanding the subgraph counting capabilities of spectral invariant GNNs. In particular, our results significantly extend Arvind et al. (2024) and settle their open questions. Finally, we generalize our analysis to higher-order GNNs and answer an open question raised by Zhang et al. (2024).
Shaping Laser Pulses with Reinforcement Learning
Authors: Francesco Capuano, Davorin Peceli, Gabriele Tiboni
Date: 2025-03-01 00:00:00
Tasks: Decision Making, Deep Reinforcement Learning, reinforcement-learning, Reinforcement Learning, Sequential Decision Making

High Power Laser (HPL) systems operate in the femtosecond regime--one of the shortest timescales achievable in experimental physics. HPL systems are instrumental in high-energy physics, leveraging ultra-short impulse durations to yield extremely high intensities, which are essential for both practical applications and theoretical advancements in light-matter interactions. Traditionally, the parameters regulating HPL optical performance are tuned manually by human experts, or optimized by using black-box methods that can be computationally demanding. Critically, black box methods rely on stationarity assumptions overlooking complex dynamics in high-energy physics and day-to-day changes in real-world experimental settings, and thus need to be often restarted. Deep Reinforcement Learning (DRL) offers a promising alternative by enabling sequential decision making in non-static settings. This work investigates the safe application of DRL to HPL systems, and extends the current research by (1) learning a control policy directly from images and (2) addressing the need for generalization across diverse dynamics. We evaluate our method across various configurations and observe that DRL effectively enables cross-domain adaptability, coping with dynamics' fluctuations while achieving 90% of the target intensity in test environments.
Projection Head is Secretly an Information Bottleneck
Authors: Zhuo Ouyang, Kaiwen Hu, Qi Zhang, Yifei Wang, Yisen Wang
Date: 2025-03-01 00:00:00
Tasks: Contrastive Learning

Recently, contrastive learning has risen to be a promising paradigm for extracting meaningful data representations. Among various special designs, adding a projection head on top of the encoder during training and removing it for downstream tasks has proven to significantly enhance the performance of contrastive learning. However, despite its empirical success, the underlying mechanism of the projection head remains under-explored. In this paper, we develop an in-depth theoretical understanding of the projection head from the information-theoretic perspective. By establishing the theoretical guarantees on the downstream performance of the features before the projector, we reveal that an effective projector should act as an information bottleneck, filtering out the information irrelevant to the contrastive objective. Based on theoretical insights, we introduce modifications to projectors with training and structural regularizations. Empirically, our methods exhibit consistent improvement in the downstream performance across various real-world datasets, including CIFAR-10, CIFAR-100, and ImageNet-100. We believe our theoretical understanding on the role of the projection head will inspire more principled and advanced designs in this field. Code is available at https://github.com/PKU-ML/Projector_Theory.
Periodic Materials Generation using Text-Guided Joint Diffusion Model
Authors: Kishalay Das, Subhojyoti Khastagir, Pawan Goyal, Seung-Cheol Lee, Satadeep Bhattacharjee, Niloy Ganguly
Date: 2025-03-01 00:00:00
Tasks: Denoising, Graph Neural Network

Equivariant diffusion models have emerged as the prevailing approach for generating novel crystal materials due to their ability to leverage the physical symmetries of periodic material structures. However, current models do not effectively learn the joint distribution of atom types, fractional coordinates, and lattice structure of the crystal material in a cohesive end-to-end diffusion framework. Also, none of these models work under realistic setups, where users specify the desired characteristics that the generated structures must match. In this work, we introduce TGDMat, a novel text-guided diffusion model designed for 3D periodic material generation. Our approach integrates global structural knowledge through textual descriptions at each denoising step while jointly generating atom coordinates, types, and lattice structure using a periodic-E(3)-equivariant graph neural network (GNN). Extensive experiments using popular datasets on benchmark tasks reveal that TGDMat outperforms existing baseline methods by a good margin. Notably, for the structure prediction task, with just one generated sample, TGDMat outperforms all baseline models, highlighting the importance of text-guided diffusion. Further, in the generation task, TGDMat surpasses all baselines and their text-fusion variants, showcasing the effectiveness of the joint diffusion paradigm. Additionally, incorporating textual knowledge reduces overall training and sampling computational overhead while enhancing generative performance when utilizing real-world textual prompts from experts.
Scalable Reinforcement Learning for Virtual Machine Scheduling
Authors: Junjie Sheng, Jiehao Wu, Haochuan Cui, Yiqiu Hu, Wenli Zhou, Lei Zhu, Qian Peng, Wenhao Li, Xiangfeng Wang
Date: 2025-03-01 00:00:00
Tasks: Cloud Computing, reinforcement-learning, Reinforcement Learning, Reinforcement Learning (RL), Scheduling

Recent advancements in reinforcement learning (RL) have shown promise for optimizing virtual machine scheduling (VMS) in small-scale clusters. The utilization of RL to large-scale cloud computing scenarios remains notably constrained. This paper introduces a scalable RL framework, called Cluster Value Decomposition Reinforcement Learning (CVD-RL), to surmount the scalability hurdles inherent in large-scale VMS. The CVD-RL framework innovatively combines a decomposition operator with a look-ahead operator to adeptly manage representation complexities, while complemented by a Top-$k$ filter operator that refines exploration efficiency. Different from existing approaches limited to clusters of $10$ or fewer physical machines (PMs), CVD-RL extends its applicability to environments encompassing up to $50$ PMs. Furthermore, the CVD-RL framework demonstrates generalization capabilities that surpass contemporary SOTA methodologies across a variety of scenarios in empirical studies. This breakthrough not only showcases the framework's exceptional scalability and performance but also represents a significant leap in the application of RL for VMS within complex, large-scale cloud infrastructures. The code is available at https://anonymous.4open.science/r/marl4sche-D0FE.
Performance Heterogeneity in Graph Neural Networks: Lessons for Architecture Design and Preprocessing
Authors: Lukas Fesser, Melanie Weber
Date: 2025-03-01 00:00:00
Tasks: Drug Discovery, Graph Classification

Graph Neural Networks have emerged as the most popular architecture for graph-level learning, including graph classification and regression tasks, which frequently arise in areas such as biochemistry and drug discovery. Achieving good performance in practice requires careful model design. Due to gaps in our understanding of the relationship between model and data characteristics, this often requires manual architecture and hyperparameter tuning. This is particularly pronounced in graph-level tasks, due to much higher variation in the input data than in node-level tasks. To work towards closing these gaps, we begin with a systematic analysis of individual performance in graph-level tasks. Our results establish significant performance heterogeneity in both message-passing and transformer-based architectures. We then investigate the interplay of model and data characteristics as drivers of the observed heterogeneity. Our results suggest that graph topology alone cannot explain heterogeneity. Using the Tree Mover's Distance, which jointly evaluates topological and feature information, we establish a link between class-distance ratios and performance heterogeneity in graph classification. These insights motivate model and data preprocessing choices that account for heterogeneity between graphs. We propose a selective rewiring approach, which only targets graphs whose individual performance benefits from rewiring. We further show that the optimal network depth depends on the graph's spectrum, which motivates a heuristic for choosing the number of GNN layers. Our experiments demonstrate the utility of both design choices in practice.
Heatwave increases nighttime light intensity in hyperdense cities of the Global South: A double machine learning study
Authors: Ramit Debnath, Taran Chandel, Fengyuan Han, Ronita Bardhan
Date: 2025-03-01 00:00:00

Heatwaves, intensified by climate change and rapid urbanisation, pose significant threats to urban systems, particularly in the Global South, where adaptive capacity is constrained. This study investigates the relationship between heatwaves and nighttime light (NTL) radiance, a proxy of nighttime economic activity, in four hyperdense cities: Delhi, Guangzhou, Cairo, and Sao Paulo. We hypothesised that heatwaves increase nighttime activity. Using a double machine learning (DML) framework, we analysed data from 2013 to 2019 to quantify the impact of heatwaves on NTL while controlling for local climatic confounders. Results revealed a statistically significant increase in NTL intensity during heatwaves, with Cairo, Delhi, and Guangzhou showing elevated NTL on the third day, while S\~ao Paulo exhibits a delayed response on the fourth day. Sensitivity analyses confirmed the robustness of these findings, indicating that prolonged heat stress prompts urban populations to shift activities to night. Heterogeneous responses across cities highlight the possible influence of urban morphology and adaptive capacity to heatwave impacts. Our findings provide a foundation for policymakers to develop data-driven heat adaptation strategies, ensuring that cities remain liveable and economically resilient in an increasingly warming world.
Channel-Attentive Graph Neural Networks
Authors: Tuğrul Hasan Karabulut, İnci M. Baytaş
Date: 2025-03-01 00:00:00
Tasks: Representation Learning

Graph Neural Networks (GNNs) set the state-of-the-art in representation learning for graph-structured data. They are used in many domains, from online social networks to complex molecules. Most GNNs leverage the message-passing paradigm and achieve strong performances on various tasks. However, the message-passing mechanism used in most models suffers from over-smoothing as a GNN's depth increases. The over-smoothing degrades GNN's performance due to the increased similarity between the representations of unrelated nodes. This study proposes an adaptive channel-wise message-passing approach to alleviate the over-smoothing. The proposed model, Channel-Attentive GNN, learns how to attend to neighboring nodes and their feature channels. Thus, much diverse information can be transferred between nodes during message-passing. Experiments with widely used benchmark datasets show that the proposed model is more resistant to over-smoothing than baselines and achieves state-of-the-art performances for various graphs with strong heterophily. Our code is at https://github.com/ALLab-Boun/CHAT-GNN.
SolidMark: Evaluating Image Memorization in Generative Models
Authors: Nicky Kriplani, Minh Pham, Gowthami Somepalli, Chinmay Hegde, Niv Cohen
Date: 2025-03-01 00:00:00
Tasks: Memorization

Recent works have shown that diffusion models are able to memorize training images and emit them at generation time. However, the metrics used to evaluate memorization and its mitigation techniques suffer from dataset-dependent biases and struggle to detect whether a given specific image has been memorized or not. This paper begins with a comprehensive exploration of issues surrounding memorization metrics in diffusion models. Then, to mitigate these issues, we introduce $\rm \style{font-variant: small-caps}{SolidMark}$, a novel evaluation method that provides a per-image memorization score. We then re-evaluate existing memorization mitigation techniques. We also show that $\rm \style{font-variant: small-caps}{SolidMark}$ is capable of evaluating fine-grained pixel-level memorization. Finally, we release a variety of models based on $\rm \style{font-variant: small-caps}{SolidMark}$ to facilitate further research for understanding memorization phenomena in generative models. All of our code is available at https://github.com/NickyDCFP/SolidMark.