pwc-archive/papers-with-abstracts huggingface dataset:
Preference-Based Gradient Estimation for ML-Guided Approximate Combinatorial Optimization
Authors: Arman Mielke, Uwe Bauknecht, Thilo Strauss, Mathias Niepert
Date: 2025-02-26 00:00:00
Tasks: Combinatorial Optimization

Combinatorial optimization (CO) problems arise across a broad spectrum of domains, including medicine, logistics, and manufacturing. While exact solutions are often computationally infeasible, many practical applications require high-quality solutions within a given time budget. To address this, we propose a learning-based approach that enhances existing non-learned approximation algorithms for CO. Specifically, we parameterize these approximation algorithms and train graph neural networks (GNNs) to predict parameter values that yield near-optimal solutions. Our method is trained end-to-end in a self-supervised fashion, using a novel gradient estimation scheme that treats the approximation algorithm as a black box. This approach combines the strengths of learning and traditional algorithms: the GNN learns from data to guide the algorithm toward better solutions, while the approximation algorithm ensures feasibility. We validate our method on two well-known combinatorial optimization problems: the travelling salesman problem (TSP) and the minimum k-cut problem. Our results demonstrate that the proposed approach is competitive with state-of-the-art learned CO solvers.
Continuous Simplicial Neural Networks
Authors: Aref Einizade, Dorina Thanou, Fragkiskos D. Malliaros, Jhony H. Giraldo
Date: 2025-03-17 00:00:00
Tasks: Trajectory Prediction

Simplicial complexes provide a powerful framework for modeling high-order interactions in structured data, making them particularly suitable for applications such as trajectory prediction and mesh processing. However, existing simplicial neural networks (SNNs), whether convolutional or attention-based, rely primarily on discrete filtering techniques, which can be restrictive. In contrast, partial differential equations (PDEs) on simplicial complexes offer a principled approach to capture continuous dynamics in such structures. In this work, we introduce continuous simplicial neural network (COSIMO), a novel SNN architecture derived from PDEs on simplicial complexes. We provide theoretical and experimental justifications of COSIMO's stability under simplicial perturbations. Furthermore, we investigate the over-smoothing phenomenon, a common issue in geometric deep learning, demonstrating that COSIMO offers better control over this effect than discrete SNNs. Our experiments on real-world datasets demonstrate that COSIMO achieves competitive performance compared to state-of-the-art SNNs in complex and noisy environments.
DeCaFlow: A Deconfounding Causal Generative Model
Authors: Alejandro Almodóvar, Adrián Javaloy, Juan Parras, Santiago Zazo, Isabel Valera
Date: 2025-03-19 00:00:00
Tasks: Causal Inference, counterfactual, model

We introduce DeCaFlow, a deconfounding causal generative model. Training once per dataset using just observational data and the underlying causal graph, DeCaFlow enables accurate causal inference on continuous variables under the presence of hidden confounders. Specifically, we extend previous results on causal estimation under hidden confounding to show that a single instance of DeCaFlow provides correct estimates for all causal queries identifiable with do-calculus, leveraging proxy variables to adjust for the causal effects when do-calculus alone is insufficient. Moreover, we show that counterfactual queries are identifiable as long as their interventional counterparts are identifiable, and thus are also correctly estimated by DeCaFlow. Our empirical results on diverse settings (including the Ecoli70 dataset, with 3 independent hidden confounders, tens of observed variables and hundreds of causal queries) show that DeCaFlow outperforms existing approaches, while demonstrating its out-of-the-box applicability to any given causal graph. An implementation can be found in https://github.com/aalmodovares/DeCaFlow
STaRFormer: Semi-Supervised Task-Informed Representation Learning via Dynamic Attention-Based Regional Masking for Sequential Data
Authors: Maxmilian Forstenhäusler, Daniel Külzer, Christos Anagnostopoulos, Shameem Puthiya Parambath, Natascha Weber
Date: 2025-04-14 00:00:00
Tasks: Contrastive Learning, Representation Learning

Accurate predictions using sequential spatiotemporal data are crucial for various applications. Utilizing real-world data, we aim to learn the intent of a smart device user within confined areas of a vehicle's surroundings. However, in real-world scenarios, environmental factors and sensor limitations result in non-stationary and irregularly sampled data, posing significant challenges. To address these issues, we developed a Transformer-based approach, STaRFormer, which serves as a universal framework for sequential modeling. STaRFormer employs a novel, dynamic attention-based regional masking scheme combined with semi-supervised contrastive learning to enhance task-specific latent representations. Comprehensive experiments on 15 datasets varying in types (including non-stationary and irregularly sampled), domains, sequence lengths, training samples, and applications, demonstrate the efficacy and practicality of STaRFormer. We achieve notable improvements over state-of-the-art approaches. Code and data will be made available.
BackSlash: Rate Constrained Optimized Training of Large Language Models
Authors: Jun Wu, Jiangtao Wen, Yuxing Han
Date: 2025-04-23 00:00:00

The rapid advancement of large-language models (LLMs) has driven extensive research into parameter compression after training has been completed, yet compression during the training phase remains largely unexplored. In this work, we introduce Rate-Constrained Training (BackSlash), a novel training-time compression approach based on rate-distortion optimization (RDO). BackSlash enables a flexible trade-off between model accuracy and complexity, significantly reducing parameter redundancy while preserving performance. Experiments in various architectures and tasks demonstrate that BackSlash can reduce memory usage by 60% - 90% without accuracy loss and provides significant compression gain compared to compression after training. Moreover, BackSlash proves to be highly versatile: it enhances generalization with small Lagrange multipliers, improves model robustness to pruning (maintaining accuracy even at 80% pruning rates), and enables network simplification for accelerated inference on edge devices.
RDI: An adversarial robustness evaluation metric for deep neural networks based on model statistical features
Authors: Jialei Song, Xingquan Zuo, Feiyang Wang, Hai Huang, Tianle Zhang
Date: 2025-04-16 00:00:00
Tasks: Adversarial Robustness, Computational Efficiency

Deep neural networks (DNNs) are highly susceptible to adversarial samples, raising concerns about their reliability in safety-critical tasks. Currently, methods of evaluating adversarial robustness are primarily categorized into attack-based and certified robustness evaluation approaches. The former not only relies on specific attack algorithms but also is highly time-consuming, while the latter due to its analytical nature, is typically difficult to implement for large and complex models. A few studies evaluate model robustness based on the model's decision boundary, but they suffer from low evaluation accuracy. To address the aforementioned issues, we propose a novel adversarial robustness evaluation metric, Robustness Difference Index (RDI), which is based on model statistical features. RDI draws inspiration from clustering evaluation by analyzing the intra-class and inter-class distances of feature vectors separated by the decision boundary to quantify model robustness. It is attack-independent and has high computational efficiency. Experiments show that, RDI demonstrates a stronger correlation with the gold-standard adversarial robustness metric of attack success rate (ASR). The average computation time of RDI is only 1/30 of the evaluation method based on the PGD attack. Our open-source code is available at: https://github.com/BUPTAIOC/RDI.
Handling Label Noise via Instance-Level Difficulty Modeling and Dynamic Optimization
Authors: Kuan Zhang, Chengliang Chai, Jingzhe Xu, Chi Zhang, Ye Yuan, Guoren Wang, Lei Cao
Date: 2025-05-01 00:00:00

Recent studies indicate that deep neural networks degrade in generalization performance under noisy supervision. Existing methods focus on isolating clean subsets or correcting noisy labels, facing limitations such as high computational costs, heavy hyperparameter tuning process, and coarse-grained optimization. To address these challenges, we propose a novel two-stage noisy learning framework that enables instance-level optimization through a dynamically weighted loss function, avoiding hyperparameter tuning. To obtain stable and accurate information about noise modeling, we introduce a simple yet effective metric, termed wrong event, which dynamically models the cleanliness and difficulty of individual samples while maintaining computational costs. Our framework first collects wrong event information and builds a strong base model. Then we perform noise-robust training on the base model, using a probabilistic model to handle the wrong event information of samples. Experiments on five synthetic and real-world LNL benchmarks demonstrate our method surpasses state-of-the-art methods in performance, achieves a nearly 75% reduction in computational time and improves model scalability.
A Physics-preserved Transfer Learning Method for Differential Equations
Authors: Hao-Ran Yang, Chuan-Xian Ren
Date: 2025-05-02 00:00:00
Tasks: Transfer Learning

While data-driven methods such as neural operator have achieved great success in solving differential equations (DEs), they suffer from domain shift problems caused by different learning environments (with data bias or equation changes), which can be alleviated by transfer learning (TL). However, existing TL methods adopted in DEs problems lack either generalizability in general DEs problems or physics preservation during training. In this work, we focus on a general transfer learning method that adaptively correct the domain shift and preserve physical information. Mathematically, we characterize the data domain as product distribution and the essential problems as distribution bias and operator bias. A Physics-preserved Optimal Tensor Transport (POTT) method that simultaneously admits generalizability to common DEs and physics preservation of specific problem is proposed to adapt the data-driven model to target domain utilizing the push-forward distribution induced by the POTT map. Extensive experiments demonstrate the superior performance, generalizability and physics preservation of the proposed POTT method.
Cluster-Aware Multi-Round Update for Wireless Federated Learning in Heterogeneous Environments
Authors: Pengcheng Sun, Erwu Liu, Wei Ni, Kanglei Yu, Rui Wang, Abbas Jamalipour
Date: 2025-05-06 00:00:00
Tasks: Federated Learning

The aggregation efficiency and accuracy of wireless Federated Learning (FL) are significantly affected by resource constraints, especially in heterogeneous environments where devices exhibit distinct data distributions and communication capabilities. This paper proposes a clustering strategy that leverages prior knowledge similarity to group devices with similar data and communication characteristics, mitigating performance degradation from heterogeneity. On this basis, a novel Cluster- Aware Multi-round Update (CAMU) strategy is proposed, which treats clusters as the basic units and adjusts the local update frequency based on the clustered contribution threshold, effectively reducing update bias and enhancing aggregation accuracy. The theoretical convergence of the CAMU strategy is rigorously validated. Meanwhile, based on the convergence upper bound, the local update frequency and transmission power of each cluster are jointly optimized to achieve an optimal balance between computation and communication resources under constrained conditions, significantly improving the convergence efficiency of FL. Experimental results demonstrate that the proposed method effectively improves the model performance of FL in heterogeneous environments and achieves a better balance between communication cost and computational load under limited resources.
RAP: Runtime-Adaptive Pruning for LLM Inference
Authors: Huanrong Liu, Chunlin Tian, Xuyang Wei, Jiaheng Dai, Qin Liu, Tianqi Wei, QingBiao Li, Li Li
Date: 2025-05-22 00:00:00
Tasks: Reinforcement Learning (RL)

Large language models (LLMs) excel at language understanding and generation, but their enormous computational and memory requirements hinder deployment. Compression offers a potential solution to mitigate these constraints. However, most existing methods rely on fixed heuristics and thus fail to adapt to runtime memory variations or heterogeneous KV-cache demands arising from diverse user requests. To address these limitations, we propose RAP, an elastic pruning framework driven by reinforcement learning (RL) that dynamically adjusts compression strategies in a runtime-aware manner. Specifically, RAP dynamically tracks the evolving ratio between model parameters and KV-cache across practical execution. Recognizing that FFNs house most parameters, whereas parameter -light attention layers dominate KV-cache formation, the RL agent retains only those components that maximize utility within the current memory budget, conditioned on instantaneous workload and device state. Extensive experiments results demonstrate that RAP outperforms state-of-the-art baselines, marking the first time to jointly consider model weights and KV-cache on the fly.
Outcome-based Reinforcement Learning to Predict the Future
Authors: Benjamin Turtel, Danny Franklin, Kris Skotheim, Luke Hewitt, Philipp Schoenegger
Date: 2025-05-23 00:00:00
Tasks: Holdout Set, Math, reinforcement-learning, Reinforcement Learning

Reinforcement learning with verifiable rewards (RLVR) has boosted math and coding in large language models, yet there has been little effort to extend RLVR into messier, real-world domains like forecasting. One sticking point is that outcome-based reinforcement learning for forecasting must learn from binary, delayed, and noisy rewards, a regime where standard fine-tuning is brittle. We show that outcome-only online RL on a 14B model can match frontier-scale accuracy and surpass it in calibration and hypothetical prediction market betting by adapting two leading algorithms, Group-Relative Policy Optimisation (GRPO) and ReMax, to the forecasting setting. Our adaptations remove per-question variance scaling in GRPO, apply baseline-subtracted advantages in ReMax, hydrate training with 100k temporally consistent synthetic questions, and introduce lightweight guard-rails that penalise gibberish, non-English responses and missing rationales, enabling a single stable pass over 110k events. Scaling ReMax to 110k questions and ensembling seven predictions yields a 14B model that matches frontier baseline o1 on accuracy on our holdout set (Brier = 0.193, p = 0.23) while beating it in calibration (ECE = 0.042, p < 0.001). A simple trading rule turns this calibration edge into \$127 of hypothetical profit versus \$92 for o1 (p = 0.037). This demonstrates that refined RLVR methods can convert small-scale LLMs into potentially economically valuable forecasting tools, with implications for scaling this to larger models.
Strictly Constrained Generative Modeling via Split Augmented Langevin Sampling
Authors: Matthieu Blanke, Yongquan Qu, Sara Shamekh, Pierre Gentine
Date: 2025-05-23 00:00:00

Deep generative models hold great promise for representing complex physical systems, but their deployment is currently limited by the lack of guarantees on the physical plausibility of the generated outputs. Ensuring that known physical constraints are enforced is therefore critical when applying generative models to scientific and engineering problems. We address this limitation by developing a principled framework for sampling from a target distribution while rigorously satisfying physical constraints. Leveraging the variational formulation of Langevin dynamics, we propose Split Augmented Langevin (SAL), a novel primal-dual sampling algorithm that enforces constraints progressively through variable splitting, with convergence guarantees. While the method is developed theoretically for Langevin dynamics, we demonstrate its effective applicability to diffusion models. In particular, we use constrained diffusion models to generate physical fields satisfying energy and mass conservation laws. We apply our method to diffusion-based data assimilation on a complex physical system, where enforcing physical constraints substantially improves both forecast accuracy and the preservation of critical conserved quantities. We also demonstrate the potential of SAL for challenging feasibility problems in optimal control.
Change Point Detection in the Frequency Domain with Statistical Reliability
Authors: Akifumi Yamada, Tomohiro Shiraishi, Shuichi Nishino, Teruyuki Katsuoka, Kouichi Taji, Ichiro Takeuchi
Date: 2025-02-05 00:00:00
Tasks: Change Point Detection, valid

Effective condition monitoring in complex systems requires identifying change points (CPs) in the frequency domain, as the structural changes often arise across multiple frequencies. This paper extends recent advancements in statistically significant CP detection, based on Selective Inference (SI), to the frequency domain. The proposed SI method quantifies the statistical significance of detected CPs in the frequency domain using $p$-values, ensuring that the detected changes reflect genuine structural shifts in the target system. We address two major technical challenges to achieve this. First, we extend the existing SI framework to the frequency domain by appropriately utilizing the properties of discrete Fourier transform (DFT). Second, we develop an SI method that provides valid $p$-values for CPs where changes occur across multiple frequencies. Experimental results demonstrate that the proposed method reliably identifies genuine CPs with strong statistical guarantees, enabling more accurate root-cause analysis in the frequency domain of complex systems.
Advertising in AI systems: Society must be vigilant
Authors: Menghua Wu, Yujia Bao
Date: 2025-05-23 00:00:00

AI systems have increasingly become our gateways to the Internet. We argue that just as advertising has driven the monetization of web search and social media, so too will commercial incentives shape the content served by AI. Unlike traditional media, however, the outputs of these systems are dynamic, personalized, and lack clear provenance -- raising concerns for transparency and regulation. In this paper, we envision how commercial content could be delivered through generative AI-based systems. Based on the requirements of key stakeholders -- advertisers, consumers, and platforms -- we propose design principles for commercially-influenced AI systems. We then outline high-level strategies for end users to identify and mitigate commercial biases from model outputs. Finally, we conclude with open questions and a call to action towards these goals.
Chemical classification program synthesis using generative artificial intelligence
Authors: Christopher J. Mungall, Adnan Malik, Daniel R. Korn, Justin T. Reese, Noel M. O'Boyle, Noel, Janna Hastings
Date: 2025-05-24 00:00:00
Tasks: Classification, Drug Discovery, Program Synthesis

Accurately classifying chemical structures is essential for cheminformatics and bioinformatics, including tasks such as identifying bioactive compounds of interest, screening molecules for toxicity to humans, finding non-organic compounds with desirable material properties, or organizing large chemical libraries for drug discovery or environmental monitoring. However, manual classification is labor-intensive and difficult to scale to large chemical databases. Existing automated approaches either rely on manually constructed classification rules, or the use of deep learning methods that lack explainability. This work presents an approach that uses generative artificial intelligence to automatically write chemical classifier programs for classes in the Chemical Entities of Biological Interest (ChEBI) database. These programs can be used for efficient deterministic run-time classification of SMILES structures, with natural language explanations. The programs themselves constitute an explainable computable ontological model of chemical class nomenclature, which we call the ChEBI Chemical Class Program Ontology (C3PO). We validated our approach against the ChEBI database, and compared our results against state of the art deep learning models. We also demonstrate the use of C3PO to classify out-of-distribution examples taken from metabolomics repositories and natural product databases. We also demonstrate the potential use of our approach to find systematic classification errors in existing chemical databases, and show how an ensemble artificial intelligence approach combining generated ontologies, automated literature search, and multimodal vision models can be used to pinpoint potential errors requiring expert validation
Retrieval Augmented Decision-Making: A Requirements-Driven, Multi-Criteria Framework for Structured Decision Support
Authors: Hongjia Wu, Hongxin Zhang, Wei Chen, Jiazhi Xia
Date: 2025-05-24 00:00:00
Tasks: Decision Making, Retrieval, Retrieval-augmented Generation

Various industries have produced a large number of documents such as industrial plans, technical guidelines, and regulations that are structurally complex and content-wise fragmented. This poses significant challenges for experts and decision-makers in terms of retrieval and understanding. Although existing LLM-based Retrieval-Augmented Generation methods can provide context-related suggestions, they lack quantitative weighting and traceable reasoning paths, making it difficult to offer multi-level and transparent decision support. To address this issue, this paper proposes the RAD method, which integrates Multi-Criteria Decision Making with the semantic understanding capabilities of LLMs. The method automatically extracts key criteria from industry documents, builds a weighted hierarchical decision model, and generates structured reports under model guidance. The RAD framework introduces explicit weight assignment and reasoning chains in decision generation to ensure accuracy, completeness, and traceability. Experiments show that in various decision-making tasks, the decision reports generated by RAD significantly outperform existing methods in terms of detail, rationality, and structure, demonstrating its application value and potential in complex decision support scenarios.