pwc-archive/papers-with-abstracts huggingface dataset:
Governing Equation Discovery from Data Based on Differential Invariants
Authors: Lexiang Hu, Yikang Li, Zhouchen Lin
Date: 2025-05-24 00:00:00
Tasks: Equation Discovery

The explicit governing equation is one of the simplest and most intuitive forms for characterizing physical laws. However, directly discovering partial differential equations (PDEs) from data poses significant challenges, primarily in determining relevant terms from a vast search space. Symmetry, as a crucial prior knowledge in scientific fields, has been widely applied in tasks such as designing equivariant networks and guiding neural PDE solvers. In this paper, we propose a pipeline for governing equation discovery based on differential invariants, which can losslessly reduce the search space of existing equation discovery methods while strictly adhering to symmetry. Specifically, we compute the set of differential invariants corresponding to the infinitesimal generators of the symmetry group and select them as the relevant terms for equation discovery. Taking DI-SINDy (SINDy based on Differential Invariants) as an example, we demonstrate that its success rate and accuracy in PDE discovery surpass those of other symmetry-informed governing equation discovery methods across a series of PDEs.
Distribution-Aware Mobility-Assisted Decentralized Federated Learning
Authors: Md Farhamdur Reza, Reza Jahani, Richeng Jin, Huaiyu Dai
Date: 2025-05-24 00:00:00
Tasks: Federated Learning, Navigate

Decentralized federated learning (DFL) has attracted significant attention due to its scalability and independence from a central server. In practice, some participating clients can be mobile, yet the impact of user mobility on DFL performance remains largely unexplored, despite its potential to facilitate communication and model convergence. In this work, we demonstrate that introducing a small fraction of mobile clients, even with random movement, can significantly improve the accuracy of DFL by facilitating information flow. To further enhance performance, we propose novel distribution-aware mobility patterns, where mobile clients strategically navigate the network, leveraging knowledge of data distributions and static client locations. The proposed moving strategies mitigate the impact of data heterogeneity and boost learning convergence. Extensive experiments validate the effectiveness of induced mobility in DFL and demonstrate the superiority of our proposed mobility patterns over random movement.
RefLoRA: Refactored Low-Rank Adaptation for Efficient Fine-Tuning of Large Models
Authors: Yilang Zhang, Bingcong Li, Georgios B. Giannakis
Date: 2025-05-24 00:00:00
Tasks: Natural Language Understanding

Low-Rank Adaptation (LoRA) lowers the computational and memory overhead of fine-tuning large models by updating a low-dimensional subspace of the pre-trained weight matrix. Albeit efficient, LoRA exhibits suboptimal convergence and noticeable performance degradation, due to inconsistent and imbalanced weight updates induced by its nonunique low-rank factorizations. To overcome these limitations, this article identifies the optimal low-rank factorization per step that minimizes an upper bound on the loss. The resultant refactored low-rank adaptation (RefLoRA) method promotes a flatter loss landscape, along with consistent and balanced weight updates, thus speeding up stable convergence. Extensive experiments evaluate RefLoRA on natural language understanding, and commonsense reasoning tasks with popular large language models including DeBERTaV3, LLaMA-7B, LLaMA2-7B and LLaMA3-8B. The numerical tests corroborate that RefLoRA converges faster, outperforms various benchmarks, and enjoys negligible computational overhead compared to state-of-the-art LoRA variants.
Partition Generative Modeling: Masked Modeling Without Masks
Authors: Justin Deschenaux, Lan Tran, Caglar Gulcehre
Date: 2025-05-24 00:00:00
Tasks: Computational Efficiency, Language Modeling, Language Modelling

We introduce ``Partition Generative Models'' (PGMs), a novel approach to masked generative modeling (MGMs), particularly effective for masked diffusion language modeling (MDLMs). PGM divides tokens into two distinct groups and employs sparse attention patterns to prevent cross-group information exchange. Hence, the model is trained to predict tokens in one group based solely on information from the other group. This partitioning strategy eliminates the need for MASK tokens entirely. While traditional MGMs inefficiently process MASK tokens during generation, PGMs achieve greater computational efficiency by operating exclusively on unmasked tokens. Our experiments on OpenWebText with a context length of 1024 tokens demonstrate that PGMs deliver at least 5x improvements in both latency and throughput compared to MDLM when using the same number of sampling steps, while generating samples with better generative perplexity than MDLM. Finally, we show that PGMs can be distilled with Self-Distillation Through Time (SDTT), a method originally devised for MDLM, in order to achieve further inference gains.
KerZOO: Kernel Function Informed Zeroth-Order Optimization for Accurate and Accelerated LLM Fine-Tuning
Authors: Zhendong Mi, Qitao Tan, Xiaodong Yu, Zining Zhu, Geng Yuan, Shaoyi Huang
Date: 2025-05-24 00:00:00
Tasks: GPU, parameter-efficient fine-tuning

Large language models (LLMs) have demonstrated impressive capabilities across numerous NLP tasks. Nevertheless, conventional first-order fine-tuning techniques impose heavy memory demands, creating practical obstacles to real-world applications. Zeroth-order (ZO) optimization has recently emerged as a promising memory-efficient alternative, as it circumvents the need for backpropagation by estimating gradients solely through forward passes--making it particularly suitable for resource-limited environments. Despite its efficiency, ZO optimization suffers from gradient estimation bias, which significantly hinders convergence speed. To address this, we analytically identify and characterize the lower-order bias introduced during ZO-based gradient estimation in LLM fine-tuning. Motivated by tools in mathematical physics, we introduce a kernel-function-based ZO framework aimed at mitigating this bias and improving optimization stability. KerZOO achieves comparable or superior performance to existing ZO baselines in both full-parameter and parameter-efficient fine-tuning settings of LLMs, while significantly reducing the number of iterations required to reach convergence. For example, KerZOO reduces total GPU training hours by as much as 74% and 44% on WSC and MultiRC datasets in fine-tuning OPT-2.7B model and can exceed the MeZO baseline by 2.9% and 2.6% in accuracy. We show that the kernel function is an effective avenue for reducing estimation bias in ZO methods.
Conformal Prediction for Uncertainty Estimation in Drug-Target Interaction Prediction
Authors: Morteza Rakhshaninejad, Mira Jurgens, Nicolas Dewolf, Willem Waegeman
Date: 2025-05-24 00:00:00
Tasks: Clustering, Conformal Prediction, Drug Discovery, Prediction

Accurate drug-target interaction (DTI) prediction with machine learning models is essential for drug discovery. Such models should also provide a credible representation of their uncertainty, but applying classical marginal conformal prediction (CP) in DTI prediction often overlooks variability across drug and protein subgroups. In this work, we analyze three cluster-conditioned CP methods for DTI prediction, and compare them with marginal and group-conditioned CP. Clusterings are obtained via nonconformity scores, feature similarity, and nearest neighbors, respectively. Experiments on the KIBA dataset using four data-splitting strategies show that nonconformity-based clustering yields the tightest intervals and most reliable subgroup coverage, especially in random and fully unseen drug-protein splits. Group-conditioned CP works well when one entity is familiar, but residual-driven clustering provides robust uncertainty estimates even in sparse or novel scenarios. These results highlight the potential of cluster-based CP for improving DTI prediction under uncertainty.
PromptWise: Online Learning for Cost-Aware Prompt Assignment in Generative Models
Authors: Xiaoyan Hu, Lauren Pick, Ho-fung Leung, Farzan Farnia
Date: 2025-05-24 00:00:00
Tasks: Code Generation, Model Selection

The rapid advancement of generative AI models has provided users with numerous options to address their prompts. When selecting a generative AI model for a given prompt, users should consider not only the performance of the chosen model but also its associated service cost. The principle guiding such consideration is to select the least expensive model among the available satisfactory options. However, existing model-selection approaches typically prioritize performance, overlooking pricing differences between models. In this paper, we introduce PromptWise, an online learning framework designed to assign a sequence of prompts to a group of large language models (LLMs) in a cost-effective manner. PromptWise strategically queries cheaper models first, progressing to more expensive options only if the lower-cost models fail to adequately address a given prompt. Through numerical experiments, we demonstrate PromptWise's effectiveness across various tasks, including puzzles of varying complexity and code generation/translation tasks. The results highlight that PromptWise consistently outperforms cost-unaware baseline methods, emphasizing that directly assigning prompts to the most expensive models can lead to higher costs and potentially lower average performance.
Behavior Injection: Preparing Language Models for Reinforcement Learning
Authors: Zhepeng Cen, Yihang Yao, William Han, Zuxin Liu, Ding Zhao
Date: 2025-05-25 00:00:00
Tasks: Data Augmentation, reinforcement-learning, Reinforcement Learning

Reinforcement fine-tuning (RFT) has emerged as a powerful post-training technique to incentivize the reasoning ability of large language models (LLMs). However, LLMs can respond very inconsistently to RFT: some show substantial performance gains, while others plateau or even degrade. To understand this divergence, we analyze the per-step influence of the RL objective and identify two key conditions for effective post-training: (1) RL-informative rollout accuracy, and (2) strong data co-influence, which quantifies how much the training data affects performance on other samples. Guided by these insights, we propose behavior injection, a task-agnostic data-augmentation scheme applied prior to RL. Behavior injection enriches the supervised finetuning (SFT) data by seeding exploratory and exploitative behaviors, effectively making the model more RL-ready. We evaluate our method across two reasoning benchmarks with multiple base models. The results demonstrate that our theoretically motivated augmentation can significantly increases the performance gain from RFT over the pre-RL model.
Graph-Based Operator Learning from Limited Data on Irregular Domains
Authors: Yile Li, Shandian Zhe
Date: 2025-05-25 00:00:00
Tasks: Operator learning

Operator learning seeks to approximate mappings from input functions to output solutions, particularly in the context of partial differential equations (PDEs). While recent advances such as DeepONet and Fourier Neural Operator (FNO) have demonstrated strong performance, they often rely on regular grid discretizations, limiting their applicability to complex or irregular domains. In this work, we propose a Graph-based Operator Learning with Attention (GOLA) framework that addresses this limitation by constructing graphs from irregularly sampled spatial points and leveraging attention-enhanced Graph Neural Netwoks (GNNs) to model spatial dependencies with global information. To improve the expressive capacity, we introduce a Fourier-based encoder that projects input functions into a frequency space using learnable complex coefficients, allowing for flexible embeddings even with sparse or nonuniform samples. We evaluated our approach across a range of 2D PDEs, including Darcy Flow, Advection, Eikonal, and Nonlinear Diffusion, under varying sampling densities. Our method consistently outperforms baselines, particularly in data-scarce regimes, demonstrating strong generalization and efficiency on irregular domains.
Online Knowledge Distillation with Reward Guidance
Authors: Chen Jia
Date: 2025-05-25 00:00:00
Tasks: Imitation Learning, Knowledge Distillation

This work studies knowledge distillation (KD) for large language models (LLMs) through preference optimization. We propose a reward-guided imitation learning framework for sequential KD, formulating a min-max optimization problem between the policy and reward model (RM) to minimize the performance gap between the student and teacher policies. Specifically, the reward optimization is constrained to achieve near-optimality within a confidence set for preference alignment. For preference data construction, we explore both offline and online preference-based KD. Additionally, we reformulate the RM using the $Q$-value function and extend the framework to white-box KD, where the teacher policy's predicted probabilities are accessible. Theoretical analysis and empirical results demonstrate the effectiveness of the proposed framework.
Protein Design with Dynamic Protein Vocabulary
Authors: Nuowei Liu, Jiahao Kuang, Yanting Liu, Changzhi Sun, Tao Ji, Yuanbin Wu, Man Lan
Date: 2025-05-25 00:00:00
Tasks: Protein Design, Protein Language Model

Protein design is a fundamental challenge in biotechnology, aiming to design novel sequences with specific functions within the vast space of possible proteins. Recent advances in deep generative models have enabled function-based protein design from textual descriptions, yet struggle with structural plausibility. Inspired by classical protein design methods that leverage natural protein structures, we explore whether incorporating fragments from natural proteins can enhance foldability in generative models. Our empirical results show that even random incorporation of fragments improves foldability. Building on this insight, we introduce ProDVa, a novel protein design approach that integrates a text encoder for functional descriptions, a protein language model for designing proteins, and a fragment encoder to dynamically retrieve protein fragments based on textual functional descriptions. Experimental results demonstrate that our approach effectively designs protein sequences that are both functionally aligned and structurally plausible. Compared to state-of-the-art models, ProDVa achieves comparable function alignment using less than 0.04% of the training data, while designing significantly more well-folded proteins, with the proportion of proteins having pLDDT above 70 increasing by 7.38% and those with PAE below 10 increasing by 9.6%.
GraSS: Scalable Influence Function with Sparse Gradient Compression
Authors: Pingbang Hu, Joseph Melkonian, Weijing Tang, Han Zhao, Jiaqi W. Ma
Date: 2025-05-25 00:00:00

Gradient-based data attribution methods, such as influence functions, are critical for understanding the impact of individual training samples without requiring repeated model retraining. However, their scalability is often limited by the high computational and memory costs associated with per-sample gradient computation. In this work, we propose GraSS, a novel gradient compression algorithm and its variants FactGraSS for linear layers specifically, that explicitly leverage the inherent sparsity of per-sample gradients to achieve sub-linear space and time complexity. Extensive experiments demonstrate the effectiveness of our approach, achieving substantial speedups while preserving data influence fidelity. In particular, FactGraSS achieves up to 165% faster throughput on billion-scale models compared to the previous state-of-the-art baselines. Our code is publicly available at https://github.com/TRAIS-Lab/GraSS.
GhostPrompt: Jailbreaking Text-to-image Generative Models based on Dynamic Optimization
Authors: Zixuan Chen, Hao Lin, Ke Xu, Xinghao Jiang, Tanfeng Sun
Date: 2025-05-25 00:00:00
Tasks: Large Language Model, Red Teaming

Text-to-image (T2I) generation models can inadvertently produce not-safe-for-work (NSFW) content, prompting the integration of text and image safety filters. Recent advances employ large language models (LLMs) for semantic-level detection, rendering traditional token-level perturbation attacks largely ineffective. However, our evaluation shows that existing jailbreak methods are ineffective against these modern filters. We introduce GhostPrompt, the first automated jailbreak framework that combines dynamic prompt optimization with multimodal feedback. It consists of two key components: (i) Dynamic Optimization, an iterative process that guides a large language model (LLM) using feedback from text safety filters and CLIP similarity scores to generate semantically aligned adversarial prompts; and (ii) Adaptive Safety Indicator Injection, which formulates the injection of benign visual cues as a reinforcement learning problem to bypass image-level filters. GhostPrompt achieves state-of-the-art performance, increasing the ShieldLM-7B bypass rate from 12.5\% (Sneakyprompt) to 99.0\%, improving CLIP score from 0.2637 to 0.2762, and reducing the time cost by $4.2 \times$. Moreover, it generalizes to unseen filters including GPT-4.1 and successfully jailbreaks DALLE 3 to generate NSFW images in our evaluation, revealing systemic vulnerabilities in current multimodal defenses. To support further research on AI safety and red-teaming, we will release code and adversarial prompts under a controlled-access protocol.
FedSKC: Federated Learning with Non-IID Data via Structural Knowledge Collaboration
Authors: Huan Wang, Haoran Li, Huaming Chen, Jun Yan, Lijuan Wang, Jiahua Shi, Shiping Chen, Jun Shen
Date: 2025-05-25 00:00:00
Tasks: Contrastive Learning, Edge-computing, Federated Learning, Privacy Preserving

With the advancement of edge computing, federated learning (FL) displays a bright promise as a privacy-preserving collaborative learning paradigm. However, one major challenge for FL is the data heterogeneity issue, which refers to the biased labeling preferences among multiple clients, negatively impacting convergence and model performance. Most previous FL methods attempt to tackle the data heterogeneity issue locally or globally, neglecting underlying class-wise structure information contained in each client. In this paper, we first study how data heterogeneity affects the divergence of the model and decompose it into local, global, and sampling drift sub-problems. To explore the potential of using intra-client class-wise structural knowledge in handling these drifts, we thus propose Federated Learning with Structural Knowledge Collaboration (FedSKC). The key idea of FedSKC is to extract and transfer domain preferences from inter-client data distributions, offering diverse class-relevant knowledge and a fair convergent signal. FedSKC comprises three components: i) local contrastive learning, to prevent weight divergence resulting from local training; ii) global discrepancy aggregation, which addresses the parameter deviation between the server and clients; iii) global period review, correcting for the sampling drift introduced by the server randomly selecting devices. We have theoretically analyzed FedSKC under non-convex objectives and empirically validated its superiority through extensive experimental results.
Automatic and Structure-Aware Sparsification of Hybrid Neural ODEs
Authors: Bob Junyi Zou, Lu Tian
Date: 2025-05-25 00:00:00
Tasks: Inductive Bias

Hybrid neural ordinary differential equations (neural ODEs) integrate mechanistic models with neural ODEs, offering strong inductive bias and flexibility, and are particularly advantageous in data-scarce healthcare settings. However, excessive latent states and interactions from mechanistic models can lead to training inefficiency and over-fitting, limiting practical effectiveness of hybrid neural ODEs. In response, we propose a new hybrid pipeline for automatic state selection and structure optimization in mechanistic neural ODEs, combining domain-informed graph modifications with data-driven regularization to sparsify the model for improving predictive performance and stability while retaining mechanistic plausibility. Experiments on synthetic and real-world data show improved predictive performance and robustness with desired sparsity, establishing an effective solution for hybrid model reduction in healthcare applications.
Semi-pessimistic Reinforcement Learning
Authors: Jin Zhu, Xin Zhou, Jiaang Yao, Gholamali Aminian, Omar Rivasplata, Simon Little, Lexin Li, Chengchun Shi
Date: 2025-05-25 00:00:00
Tasks: reinforcement-learning, Reinforcement Learning, Reinforcement Learning (RL)

Offline reinforcement learning (RL) aims to learn an optimal policy from pre-collected data. However, it faces challenges of distributional shift, where the learned policy may encounter unseen scenarios not covered in the offline data. Additionally, numerous applications suffer from a scarcity of labeled reward data. Relying on labeled data alone often leads to a narrow state-action distribution, further amplifying the distributional shift, and resulting in suboptimal policy learning. To address these issues, we first recognize that the volume of unlabeled data is typically substantially larger than that of labeled data. We then propose a semi-pessimistic RL method to effectively leverage abundant unlabeled data. Our approach offers several advantages. It considerably simplifies the learning process, as it seeks a lower bound of the reward function, rather than that of the Q-function or state transition function. It is highly flexible, and can be integrated with a range of model-free and model-based RL algorithms. It enjoys the guaranteed improvement when utilizing vast unlabeled data, but requires much less restrictive conditions. We compare our method with a number of alternative solutions, both analytically and numerically, and demonstrate its clear competitiveness. We further illustrate with an application to adaptive deep brain stimulation for Parkinson's disease.
Faithful Group Shapley Value
Authors: Kiljae Lee, Ziqi Liu, Weijing Tang, Yuan Zhang
Date: 2025-05-25 00:00:00
Tasks: Computational Efficiency, Data Valuation

Data Shapley is an important tool for data valuation, which quantifies the contribution of individual data points to machine learning models. In practice, group-level data valuation is desirable when data providers contribute data in batch. However, we identify that existing group-level extensions of Data Shapley are vulnerable to shell company attacks, where strategic group splitting can unfairly inflate valuations. We propose Faithful Group Shapley Value (FGSV) that uniquely defends against such attacks. Building on original mathematical insights, we develop a provably fast and accurate approximation algorithm for computing FGSV. Empirical experiments demonstrate that our algorithm significantly outperforms state-of-the-art methods in computational efficiency and approximation accuracy, while ensuring faithful group-level valuation.
Querying Kernel Methods Suffices for Reconstructing their Training Data
Authors: Daniel Barzilai, Yuval Margalit, Eitan Gronich, Gilad Yehudai, Meirav Galun, Ronen Basri
Date: 2025-05-25 00:00:00
Tasks: Density Estimation, Memorization

Over-parameterized models have raised concerns about their potential to memorize training data, even when achieving strong generalization. The privacy implications of such memorization are generally unclear, particularly in scenarios where only model outputs are accessible. We study this question in the context of kernel methods, and demonstrate both empirically and theoretically that querying kernel models at various points suffices to reconstruct their training data, even without access to model parameters. Our results hold for a range of kernel methods, including kernel regression, support vector machines, and kernel density estimation. Our hope is that this work can illuminate potential privacy concerns for such models.