pwc-archive/papers-with-abstracts huggingface dataset:
CE-U: Cross Entropy Unlearning
Authors: Bo Yang
Date: 2025-03-03 00:00:00
Tasks: reinforcement-learning, Reinforcement Learning

Large language models (LLMs) inadvertently memorize sensitive data from their massive pretraining corpora \cite{jang2022knowledge}. In this work, we propose CE-U (Cross Entropy Unlearning), a novel loss function designed specifically for unlearning tasks. CE-U addresses fundamental limitations of gradient ascent approaches which suffer from instability due to vanishing gradients when model confidence is high and gradient exploding when confidence is low. We also unify standard cross entropy supervision and cross entropy unlearning into a single framework. Notably, on the TOFU benchmark for unlearning \cite{maini2024tofu}, CE-U achieves state-of-the-art results on LLaMA2-7B with 1\% and 5\% forgetting, even without the use of any extra reference model or additional positive samples. Our theoretical analysis further reveals that the gradient instability issues also exist in popular reinforcement learning algorithms like DPO and GRPO, as they include a gradient ascent component. This suggests that applying CE-U principles to reinforcement learning could be a promising direction for improving stability and convergence.
Enhancing Network Security Management in Water Systems using FM-based Attack Attribution
Authors: Aleksandar Avdalovic, Joseph Khoury, Ahmad Taha, Elias Bou-Harb
Date: 2025-03-03 00:00:00
Tasks: Feature Importance, Management

Water systems are vital components of modern infrastructure, yet they are increasingly susceptible to sophisticated cyber attacks with potentially dire consequences on public health and safety. While state-of-the-art machine learning techniques effectively detect anomalies, contemporary model-agnostic attack attribution methods using LIME, SHAP, and LEMNA are deemed impractical for large-scale, interdependent water systems. This is due to the intricate interconnectivity and dynamic interactions that define these complex environments. Such methods primarily emphasize individual feature importance while falling short of addressing the crucial sensor-actuator interactions in water systems, which limits their effectiveness in identifying root cause attacks. To this end, we propose a novel model-agnostic Factorization Machines (FM)-based approach that capitalizes on water system sensor-actuator interactions to provide granular explanations and attributions for cyber attacks. For instance, an anomaly in an actuator pump activity can be attributed to a top root cause attack candidates, a list of water pressure sensors, which is derived from the underlying linear and quadratic effects captured by our approach. We validate our method using two real-world water system specific datasets, SWaT and WADI, demonstrating its superior performance over traditional attribution methods. In multi-feature cyber attack scenarios involving intricate sensor-actuator interactions, our FM-based attack attribution method effectively ranks attack root causes, achieving approximately 20% average improvement over SHAP and LEMNA.
Gaussian Process Surrogate Models for Efficient Estimation of Structural Response Distributions and Order Statistics
Authors: Vegard Flovik, Sebastian Winter, Christian Agrell
Date: 2025-03-03 00:00:00
Tasks: valid

Engineering disciplines often rely on extensive simulations to ensure that structures are designed to withstand harsh conditions while avoiding over-engineering for unlikely scenarios. Assessments such as Serviceability Limit State (SLS) involve evaluating weather events, including estimating loads not expected to be exceeded more than a specified number of times (e.g., 100) throughout the structure's design lifetime. Although physics-based simulations provide robust and detailed insights, they are computationally expensive, making it challenging to generate statistically valid representations of a wide range of weather conditions. To address these challenges, we propose an approach using Gaussian Process (GP) surrogate models trained on a limited set of simulation outputs to directly generate the structural response distribution. We apply this method to an SLS assessment for estimating the order statistics \(Y_{100}\), representing the 100th highest response, of a structure exposed to 25 years of historical weather observations. Our results indicate that the GP surrogate models provide comparable results to full simulations but at a fraction of the computational cost.
Prior-Fitted Networks Scale to Larger Datasets When Treated as Weak Learners
Authors: Yuxin Wang, Botian Jiang, Yiran Guo, Quan Gan, David Wipf, Xuanjing Huang, Xipeng Qiu
Date: 2025-03-03 00:00:00
Tasks: AutoML, tabular-classification

Prior-Fitted Networks (PFNs) have recently been proposed to efficiently perform tabular classification tasks. Although they achieve good performance on small datasets, they encounter limitations with larger datasets. These limitations include significant memory consumption and increased computational complexity, primarily due to the impracticality of incorporating all training samples as inputs within these networks. To address these challenges, we investigate the fitting assumption for PFNs and input samples. Building on this understanding, we propose \textit{BoostPFN} designed to enhance the performance of these networks, especially for large-scale datasets. We also theoretically validate the convergence of BoostPFN and our empirical results demonstrate that the BoostPFN method can outperform standard PFNs with the same size of training samples in large datasets and achieve a significant acceleration in training times compared to other established baselines in the field, including widely-used Gradient Boosting Decision Trees (GBDTs), deep learning methods and AutoML systems. High performance is maintained for up to 50x of the pre-training size of PFNs, substantially extending the limit of training samples. Through this work, we address the challenges of efficiently handling large datasets via PFN-based models, paving the way for faster and more effective tabular data classification training and prediction process. Code is available at Github.
OIPR: Evaluation for Time-series Anomaly Detection Inspired by Operator Interest
Authors: Yuhan Jing, Jingyu Wang, Lei Zhang, Haifeng Sun, Bo He, Zirui Zhuang, Chengsen Wang, Qi Qi, Jianxin Liao
Date: 2025-03-03 00:00:00
Tasks: Anomaly Detection, Time Series, Time Series Anomaly Detection

With the growing adoption of time-series anomaly detection (TAD) technology, numerous studies have employed deep learning-based detectors for analyzing time-series data in the fields of Internet services, industrial systems, and sensors. The selection and optimization of anomaly detectors strongly rely on the availability of an effective performance evaluation method for TAD. Since anomalies in time-series data often manifest as a sequence of points, conventional metrics that solely consider the detection of individual point are inadequate. Existing evaluation methods for TAD typically employ point-based or event-based metrics to capture the temporal context. However, point-based metrics tend to overestimate detectors that excel only in detecting long anomalies, while event-based metrics are susceptible to being misled by fragmented detection results. To address these limitations, we propose OIPR, a novel set of TAD evaluation metrics. It models the process of operators receiving detector alarms and handling faults, utilizing area under the operator interest curve to evaluate the performance of TAD algorithms. Furthermore, we build a special scenario dataset to compare the characteristics of different evaluation methods. Through experiments conducted on the special scenario dataset and five real-world datasets, we demonstrate the remarkable performance of OIPR in extreme and complex scenarios. It achieves a balance between point and event perspectives, overcoming their primary limitations and offering applicability to broader situations.
Regularization-based Framework for Quantization-, Fault- and Variability-Aware Training
Authors: Anmol Biswas, Raghav Singhal, Sivakumar Elangovan, Shreyas Sabnis, Udayan Ganguly
Date: 2025-03-03 00:00:00
Tasks: Quantization

Efficient inference is critical for deploying deep learning models on edge AI devices. Low-bit quantization (e.g., 3- and 4-bit) with fixed-point arithmetic improves efficiency, while low-power memory technologies like analog nonvolatile memory enable further gains. However, these methods introduce non-ideal hardware behavior, including bit faults and device-to-device variability. We propose a regularization-based quantization-aware training (QAT) framework that supports fixed, learnable step-size, and learnable non-uniform quantization, achieving competitive results on CIFAR-10 and ImageNet. Our method also extends to Spiking Neural Networks (SNNs), demonstrating strong performance on 4-bit networks on CIFAR10-DVS and N-Caltech 101. Beyond quantization, our framework enables fault and variability-aware fine-tuning, mitigating stuck-at faults (fixed weight bits) and device resistance variability. Compared to prior fault-aware training, our approach significantly improves performance recovery under upto 20% bit-fault rate and 40% device-to-device variability. Our results establish a generalizable framework for quantization and robustness-aware training, enhancing efficiency and reliability in low-power, non-ideal hardware.
MAB-Based Channel Scheduling for Asynchronous Federated Learning in Non-Stationary Environments
Authors: Zhiyin Li, Yubo Yang, Tao Yang, Xiaofeng Wu, Ziyu Guo, Bo Hu
Date: 2025-03-03 00:00:00
Tasks: Fairness, Federated Learning, Scheduling

Federated learning enables distributed model training across clients under central coordination without raw data exchange. However, in wireless implementations, frequent parameter updates between the server and clients create significant communication overhead. While existing research assumes known channel state information (CSI) or stationary distributions, practical wireless channels exhibit non-stationary characteristics due to channel fading, user mobility, and hostile attacks. The unavailability of CSI and time-varying statistics can cause unpredictable transmission failures, exacerbating client staleness and affecting model convergence. To address these challenges, we propose an asynchronous federated learning scheduling framework for non-stationary channel environments to reduce staleness while promoting fair and efficient communication and aggregation.We focus on two channel scenarios: extremely non-stationary and piecewise stationary. Age of Information (AoI) quantifies client staleness under non-stationary conditions. Through a rigorous convergence analysis, we explore how AoI and per-round client participation affect learning performance. The scheduling problem is modeled within a multi-armed bandit (MAB) framework, and we derive the theoretical lower bounds on AoI regret. Based on these findings, we develop scheduling strategies for both scenarios using the GLR-CUCB and M-exp3 algorithms, also deriving their respective upper bounds on AoI regret. To address imbalanced client updates, we introduce an adaptive allocation strategy that incorporates marginal utility and fairness. Simulations demonstrate that our algorithm reduces AoI regret growth, accelerates federated learning convergence, and promotes fairer aggregation.
DeRS: Towards Extremely Efficient Upcycled Mixture-of-Experts Models
Authors: Yongqi Huang, Peng Ye, Chenyu Huang, JianJian Cao, Lin Zhang, Baopu Li, Gang Yu, Tao Chen
Date: 2025-03-03 00:00:00
Proceeding: CVPR 2025 1
Tasks: Mixture-of-Experts, Quantization

Upcycled Mixture-of-Experts (MoE) models have shown great potential in various tasks by converting the original Feed-Forward Network (FFN) layers in pre-trained dense models into MoE layers. However, these models still suffer from significant parameter inefficiency due to the introduction of multiple experts. In this work, we propose a novel DeRS (Decompose, Replace, and Synthesis) paradigm to overcome this shortcoming, which is motivated by our observations about the unique redundancy mechanisms of upcycled MoE experts. Specifically, DeRS decomposes the experts into one expert-shared base weight and multiple expert-specific delta weights, and subsequently represents these delta weights in lightweight forms. Our proposed DeRS paradigm can be applied to enhance parameter efficiency in two different scenarios, including: 1) DeRS Compression for inference stage, using sparsification or quantization to compress vanilla upcycled MoE models; and 2) DeRS Upcycling for training stage, employing lightweight sparse or low-rank matrixes to efficiently upcycle dense models into MoE models. Extensive experiments across three different tasks show that the proposed methods can achieve extreme parameter efficiency while maintaining the performance for both training and compression of upcycled MoE models.
How simple can you go? An off-the-shelf transformer approach to molecular dynamics
Authors: Max Eissler, Tim Korjakow, Stefan Ganscha, Oliver T. Unke, Klaus-Robert Müller, Stefan Gugler
Date: 2025-03-03 00:00:00

Most current neural networks for molecular dynamics (MD) include physical inductive biases, resulting in specialized and complex architectures. This is in contrast to most other machine learning domains, where specialist approaches are increasingly replaced by general-purpose architectures trained on vast datasets. In line with this trend, several recent studies have questioned the necessity of architectural features commonly found in MD models, such as built-in rotational equivariance or energy conservation. In this work, we contribute to the ongoing discussion by evaluating the performance of an MD model with as few specialized architectural features as possible. We present a recipe for MD using an Edge Transformer, an ``off-the-shelf'' transformer architecture that has been minimally modified for the MD domain, termed MD-ET. Our model implements neither built-in equivariance nor energy conservation. We use a simple supervised pre-training scheme on $\sim$30 million molecular structures from the QCML database. Using this ``off-the-shelf'' approach, we show state-of-the-art results on several benchmarks after fine-tuning for a small number of steps. Additionally, we examine the effects of being only approximately equivariant and energy conserving for MD simulations, proposing a novel method for distinguishing the errors resulting from non-equivariance from other sources of inaccuracies like numerical rounding errors. While our model exhibits runaway energy increases on larger structures, we show approximately energy-conserving NVE simulations for a range of small structures.
Trajectory-Class-Aware Multi-Agent Reinforcement Learning
Authors: Hyungho Na, Kwanghyeon Lee, Sumin Lee, Il-Chul Moon
Date: 2025-03-03 00:00:00
Tasks: Multi-agent Reinforcement Learning, reinforcement-learning, Reinforcement Learning, Starcraft, Starcraft II, Trajectory Clustering

In the context of multi-agent reinforcement learning, generalization is a challenge to solve various tasks that may require different joint policies or coordination without relying on policies specialized for each task. We refer to this type of problem as a multi-task, and we train agents to be versatile in this multi-task setting through a single training process. To address this challenge, we introduce TRajectory-class-Aware Multi-Agent reinforcement learning (TRAMA). In TRAMA, agents recognize a task type by identifying the class of trajectories they are experiencing through partial observations, and the agents use this trajectory awareness or prediction as additional information for action policy. To this end, we introduce three primary objectives in TRAMA: (a) constructing a quantized latent space to generate trajectory embeddings that reflect key similarities among them; (b) conducting trajectory clustering using these trajectory embeddings; and (c) building a trajectory-class-aware policy. Specifically for (c), we introduce a trajectory-class predictor that performs agent-wise predictions on the trajectory class; and we design a trajectory-class representation model for each trajectory class. Each agent takes actions based on this trajectory-class representation along with its partial observation for task-aware execution. The proposed method is evaluated on various tasks, including multi-task problems built upon StarCraft II. Empirical results show further performance improvements over state-of-the-art baselines.
Improving Plasticity in Non-stationary Reinforcement Learning with Evidential Proximal Policy Optimization
Authors: Abdullah Akgül, Gulcin Baykal, Manuel Haußmann, Melih Kandemir
Date: 2025-03-03 00:00:00
Tasks: continuous-control, Continuous Control, reinforcement-learning, Reinforcement Learning

On-policy reinforcement learning algorithms use the most recently learned policy to interact with the environment and update it using the latest gathered trajectories, making them well-suited for adapting to non-stationary environments where dynamics change over time. However, previous studies show that they struggle to maintain plasticity$\unicode{x2013}$the ability of neural networks to adjust their synaptic connections$\unicode{x2013}$with overfitting identified as the primary cause. To address this, we present the first application of evidential learning in an on-policy reinforcement learning setting: $\textit{Evidential Proximal Policy Optimization (EPPO)}$. EPPO incorporates all sources of error in the critic network's approximation$\unicode{x2013}$i.e., the baseline function in advantage calculation$\unicode{x2013}$by modeling the epistemic and aleatoric uncertainty contributions to the approximation's total variance. We achieve this by using an evidential neural network, which serves as a regularizer to prevent overfitting. The resulting probabilistic interpretation of the advantage function enables optimistic exploration, thus maintaining the plasticity. Through experiments on non-stationary continuous control tasks, where the environment dynamics change at regular intervals, we demonstrate that EPPO outperforms state-of-the-art on-policy reinforcement learning variants in both task-specific and overall return.
KurTail : Kurtosis-based LLM Quantization
Authors: Mohammad Sadegh Akhondzadeh, Aleksandar Bojchevski, Evangelos Eleftheriou, Martino Dazzi
Date: 2025-03-03 00:00:00
Tasks: GPU, Language Modeling, Language Modelling, Large Language Model, MMLU, Quantization

One of the challenges of quantizing a large language model (LLM) is the presence of outliers. Outliers often make uniform quantization schemes less effective, particularly in extreme cases such as 4-bit quantization. We introduce KurTail, a new post-training quantization (PTQ) scheme that leverages Kurtosis-based rotation to mitigate outliers in the activations of LLMs. Our method optimizes Kurtosis as a measure of tailedness. This approach enables the quantization of weights, activations, and the KV cache in 4 bits. We utilize layer-wise optimization, ensuring memory efficiency. KurTail outperforms existing quantization methods, offering a 13.3\% boost in MMLU accuracy and a 15.5\% drop in Wiki perplexity compared to QuaRot. It also outperforms SpinQuant with a 2.6\% MMLU gain and reduces perplexity by 2.9\%, all while reducing the training cost. For comparison, learning the rotation using SpinQuant for Llama3-70B requires at least four NVIDIA H100 80GB GPUs, whereas our method requires only a single GPU, making it a more accessible solution for consumer GPU.
InversionGNN: A Dual Path Network for Multi-Property Molecular Optimization
Authors: Yifan Niu, Ziqi Gao, Tingyang Xu, Yang Liu, Yatao Bian, Yu Rong, Junzhou Huang, Jia Li
Date: 2025-03-03 00:00:00
Tasks: Drug Discovery, Graph Neural Network, Property Prediction

Exploring chemical space to find novel molecules that simultaneously satisfy multiple properties is crucial in drug discovery. However, existing methods often struggle with trading off multiple properties due to the conflicting or correlated nature of chemical properties. To tackle this issue, we introduce InversionGNN framework, an effective yet sample-efficient dual-path graph neural network (GNN) for multi-objective drug discovery. In the direct prediction path of InversionGNN, we train the model for multi-property prediction to acquire knowledge of the optimal combination of functional groups. Then the learned chemical knowledge helps the inversion generation path to generate molecules with required properties. In order to decode the complex knowledge of multiple properties in the inversion path, we propose a gradient-based Pareto search method to balance conflicting properties and generate Pareto optimal molecules. Additionally, InversionGNN is able to search the full Pareto front approximately in discrete chemical space. Comprehensive experimental evaluations show that InversionGNN is both effective and sample-efficient in various discrete multi-objective settings including drug discovery.
What's Behind PPO's Collapse in Long-CoT? Value Optimization Holds the Secret
Authors: Yufeng Yuan, Yu Yue, Ruofei Zhu, Tiantian Fan, Lin Yan
Date: 2025-03-03 00:00:00
Tasks: Math, Reinforcement Learning (RL)

Reinforcement learning (RL) is pivotal for enabling large language models (LLMs) to generate long chains of thought (CoT) for complex tasks like math and reasoning. However, Proximal Policy Optimization (PPO), effective in many RL scenarios, fails in long CoT tasks. This paper identifies that value initialization bias and reward signal decay are the root causes of PPO's failure. We propose Value-Calibrated PPO (VC-PPO) to address these issues. In VC-PPO, the value model is pretrained to tackle initialization bias, and the Generalized Advantage Estimation (GAE) computation is decoupled between the actor and critic to mitigate reward signal decay. Experiments on the American Invitational Mathematics Examination (AIME) show that VC-PPO significantly boosts PPO performance. Ablation studies show that techniques in VC-PPO are essential in enhancing PPO for long CoT tasks.
R2VF: A Two-Step Regularization Algorithm to Cluster Categories in GLMs
Authors: Yuval Ben Dror
Date: 2025-03-03 00:00:00
Tasks: Clustering

Over recent decades, extensive research has aimed to overcome the restrictive underlying assumptions required for a Generalized Linear Model to generate accurate and meaningful predictions. These efforts include regularizing coefficients, selecting features, and clustering ordinal categories, among other approaches. Despite these advances, efficiently clustering nominal categories in GLMs without incurring high computational costs remains a challenge. This paper introduces Ranking to Variable Fusion (R2VF), a two-step method designed to efficiently fuse nominal and ordinal categories in GLMs. By first transforming nominal features into an ordinal framework via regularized regression and then applying variable fusion, R2VF strikes a balance between model complexity and interpretability. We demonstrate the effectiveness of R2VF through comparisons with other methods, highlighting its performance in addressing overfitting and identifying an appropriate set of covariates.