pwc-archive/papers-with-abstracts huggingface dataset:
Evaluating Loss Functions for Graph Neural Networks: Towards Pretraining and Generalization
Authors: Khushnood Abbas, Ruizhe Hou, Zhou Wengang, Dong Shi, Niu Ling, Satyaki Nan, Alireza Abbasi
Date: 2025-06-17 00:00:00

Graph Neural Networks (GNNs) became useful for learning on non-Euclidean data. However, their best performance depends on choosing the right model architecture and the training objective, also called the loss function. Researchers have studied these parts separately, but a large-scale evaluation has not looked at how GNN models and many loss functions work together across different tasks. To fix this, we ran a thorough study - it included seven well-known GNN architectures. We also used a large group of 30 single plus mixed loss functions. The study looked at both inductive and transductive settings. Our evaluation spanned three distinct real-world datasets, assessing performance in both inductive and transductive settings using 21 comprehensive evaluation metrics. From these extensive results (detailed in supplementary information 1 \& 2), we meticulously analyzed the top ten model-loss combinations for each metric based on their average rank. Our findings reveal that, especially for the inductive case: 1) Hybrid loss functions generally yield superior and more robust performance compared to single loss functions, indicating the benefit of multi-objective optimization. 2) The GIN architecture always showed the highest-level average performance, especially with Cross-Entropy loss. 3) Although some combinations had overall lower average ranks, models such as GAT, particularly with certain hybrid losses, demonstrated incredible specialized strengths, maximizing the most top-1 results among the individual metrics, emphasizing subtle strengths for particular task demands. 4) On the other hand, the MPNN architecture typically lagged behind the scenarios it was tested against.
Leveraging Predictive Equivalence in Decision Trees
Authors: Hayden McTavish, Zachery Boner, Jon Donnelly, Margo Seltzer, Cynthia Rudin
Date: 2025-06-17 00:00:00
Tasks: Interpretable Machine Learning, Missing Values, Model Selection

Decision trees are widely used for interpretable machine learning due to their clearly structured reasoning process. However, this structure belies a challenge we refer to as predictive equivalence: a given tree's decision boundary can be represented by many different decision trees. The presence of models with identical decision boundaries but different evaluation processes makes model selection challenging. The models will have different variable importance and behave differently in the presence of missing values, but most optimization procedures will arbitrarily choose one such model to return. We present a boolean logical representation of decision trees that does not exhibit predictive equivalence and is faithful to the underlying decision boundary. We apply our representation to several downstream machine learning tasks. Using our representation, we show that decision trees are surprisingly robust to test-time missingness of feature values; we address predictive equivalence's impact on quantifying variable importance; and we present an algorithm to optimize the cost of reaching predictions.
Common Benchmarks Undervalue the Generalization Power of Programmatic Policies
Authors: Amirhossein Rajabpour, Kiarash Aghakasiri, Sandra Zilles, Levi H. S. Lelis
Date: 2025-06-17 00:00:00
Tasks: Sequential Decision Making

Algorithms for learning programmatic representations for sequential decision-making problems are often evaluated on out-of-distribution (OOD) problems, with the common conclusion that programmatic policies generalize better than neural policies on OOD problems. In this position paper, we argue that commonly used benchmarks undervalue the generalization capabilities of programmatic representations. We analyze the experiments of four papers from the literature and show that neural policies, which were shown not to generalize, can generalize as effectively as programmatic policies on OOD problems. This is achieved with simple changes in the neural policies training pipeline. Namely, we show that simpler neural architectures with the same type of sparse observation used with programmatic policies can help attain OOD generalization. Another modification we have shown to be effective is the use of reward functions that allow for safer policies (e.g., agents that drive slowly can generalize better). Also, we argue for creating benchmark problems highlighting concepts needed for OOD generalization that may challenge neural policies but align with programmatic representations, such as tasks requiring algorithmic constructs like stacks.
Structured and Informed Probabilistic Modeling with the Thermodynamic Kolmogorov-Arnold Model
Authors: Prithvi Raj
Date: 2025-06-17 00:00:00
Tasks: Diversity

We adapt the Kolmogorov-Arnold Representation Theorem to generative modeling by reinterpreting its inner functions as a Markov Kernel between probability spaces via inverse transform sampling. We present a generative model that is interpretable, easy to design, and efficient. Our approach couples a Kolmogorov-Arnold Network generator with independent energy-based priors, trained via Maximum Likelihood. Inverse sampling enables fast inference, while prior knowledge can be incorporated before training to better align priors with posteriors, thereby improving learning efficiency and sample quality. The learned prior is also recoverable and visualizable post-training, offering an empirical Bayes perspective. To address inflexibility and mitigate prior-posterior mismatch, we introduce scalable extensions based on mixture distributions and Langevin Monte Carlo methods, admitting a trade-off between flexibility and training efficiency. Our contributions connect classical representation theorems with modern probabilistic modeling, while balancing training stability, inference speed, and the quality and diversity of generations.
A Variational Information Theoretic Approach to Out-of-Distribution Detection
Authors: Sudeepta Mondal, Zhuolin Jiang, Ganesh Sundaramoorthi
Date: 2025-06-17 00:00:00
Tasks: Out-of-Distribution Detection, Out of Distribution (OOD) Detection

We present a theory for the construction of out-of-distribution (OOD) detection features for neural networks. We introduce random features for OOD through a novel information-theoretic loss functional consisting of two terms, the first based on the KL divergence separates resulting in-distribution (ID) and OOD feature distributions and the second term is the Information Bottleneck, which favors compressed features that retain the OOD information. We formulate a variational procedure to optimize the loss and obtain OOD features. Based on assumptions on OOD distributions, one can recover properties of existing OOD features, i.e., shaping functions. Furthermore, we show that our theory can predict a new shaping function that out-performs existing ones on OOD benchmarks. Our theory provides a general framework for constructing a variety of new features with clear explainability.
Can Large Language Models Improve Spectral Graph Neural Networks?
Authors: Kangkang Lu, Yanhua Yu, Zhiyong Huang, Tat-Seng Chua
Date: 2025-06-17 00:00:00

Spectral Graph Neural Networks (SGNNs) have attracted significant attention due to their ability to approximate arbitrary filters. They typically rely on supervision from downstream tasks to adaptively learn appropriate filters. However, under label-scarce conditions, SGNNs may learn suboptimal filters, leading to degraded performance. Meanwhile, the remarkable success of Large Language Models (LLMs) has inspired growing interest in exploring their potential within the GNN domain. This naturally raises an important question: \textit{Can LLMs help overcome the limitations of SGNNs and enhance their performance?} In this paper, we propose a novel approach that leverages LLMs to estimate the homophily of a given graph. The estimated homophily is then used to adaptively guide the design of polynomial spectral filters, thereby improving the expressiveness and adaptability of SGNNs across diverse graph structures. Specifically, we introduce a lightweight pipeline in which the LLM generates homophily-aware priors, which are injected into the filter coefficients to better align with the underlying graph topology. Extensive experiments on benchmark datasets demonstrate that our LLM-driven SGNN framework consistently outperforms existing baselines under both homophilic and heterophilic settings, with minimal computational and monetary overhead.
RL-Obfuscation: Can Language Models Learn to Evade Latent-Space Monitors?
Authors: Rohan Gupta, Erik Jenner
Date: 2025-06-17 00:00:00

Latent-space monitors aim to detect undesirable behaviours in large language models by leveraging internal model representations rather than relying solely on black-box outputs. These methods have shown promise in identifying behaviours such as deception and unsafe completions, but a critical open question remains: can LLMs learn to evade such monitors? To study this, we introduce RL-Obfuscation, in which LLMs are finetuned via reinforcement learning to bypass latent-space monitors while maintaining coherent generations. We apply RL-Obfuscation to LLMs ranging from 7B to 14B parameters and evaluate evasion success against a suite of monitors. We find that token-level latent-space monitors are highly vulnerable to this attack. More holistic monitors, such as max-pooling or attention-based probes, remain robust. Moreover, we show that adversarial policies trained to evade a single static monitor generalise to unseen monitors of the same type. Finally, we study how the policy learned by RL bypasses these monitors and find that the model can also learn to repurpose tokens to mean something different internally.
Towards Robust Learning to Optimize with Theoretical Guarantees
Authors: Qingyu Song, Wei Lin, Juncheng Wang, Hong Xu
Date: 2025-06-17 00:00:00
Proceeding: CVPR 2024 1

Learning to optimize (L2O) is an emerging technique to solve mathematical optimization problems with learning-based methods. Although with great success in many real-world scenarios such as wireless communications, computer networks, and electronic design, existing L2O works lack theoretical demonstration of their performance and robustness in out-of-distribution (OOD) scenarios. We address this gap by providing comprehensive proofs. First, we prove a sufficient condition for a robust L2O model with homogeneous convergence rates over all In-Distribution (InD) instances. We assume an L2O model achieves robustness for an InD scenario. Based on our proposed methodology of aligning OOD problems to InD problems, we also demonstrate that the L2O model's convergence rate in OOD scenarios will deteriorate by an equation of the L2O model's input features. Moreover, we propose an L2O model with a concise gradient-only feature construction and a novel gradient-based history modeling method. Numerical simulation demonstrates that our proposed model outperforms the state-of-the-art baseline in both InD and OOD scenarios and achieves up to 10 $\times$ convergence speedup. The code of our method can be found from https://github.com/NetX-lab/GoMathL2O-Official.
Unsupervised Skill Discovery through Skill Regions Differentiation
Authors: Ting Xiao, Jiakun Zheng, Rushuai Yang, Kang Xu, Qiaosheng Zhang, Peng Liu, Chenjia Bai
Date: 2025-06-17 00:00:00
Tasks: Density Estimation, Reinforcement Learning (RL), Unsupervised Reinforcement Learning

Unsupervised Reinforcement Learning (RL) aims to discover diverse behaviors that can accelerate the learning of downstream tasks. Previous methods typically focus on entropy-based exploration or empowerment-driven skill learning. However, entropy-based exploration struggles in large-scale state spaces (e.g., images), and empowerment-based methods with Mutual Information (MI) estimations have limitations in state exploration. To address these challenges, we propose a novel skill discovery objective that maximizes the deviation of the state density of one skill from the explored regions of other skills, encouraging inter-skill state diversity similar to the initial MI objective. For state-density estimation, we construct a novel conditional autoencoder with soft modularization for different skill policies in high-dimensional space. Meanwhile, to incentivize intra-skill exploration, we formulate an intrinsic reward based on the learned autoencoder that resembles count-based exploration in a compact latent space. Through extensive experiments in challenging state and image-based tasks, we find our method learns meaningful skills and achieves superior performance in various downstream tasks.
MoORE: SVD-based Model MoE-ization for Conflict- and Oblivion-Resistant Multi-Task Adaptation
Authors: Shen Yuan, Yin Zheng, Taifeng Wang, Binbin Liu, Hongteng Xu
Date: 2025-06-17 00:00:00

Adapting large-scale foundation models in multi-task scenarios often suffers from task conflict and oblivion. To mitigate such issues, we propose a novel ''model MoE-ization'' strategy that leads to a conflict- and oblivion-resistant multi-task adaptation method. Given a weight matrix of a pre-trained model, our method applies SVD to it and introduces a learnable router to adjust its singular values based on tasks and samples. Accordingly, the weight matrix becomes a Mixture of Orthogonal Rank-one Experts (MoORE), in which each expert corresponds to the outer product of a left singular vector and the corresponding right one. We can improve the model capacity by imposing a learnable orthogonal transform on the right singular vectors. Unlike low-rank adaptation (LoRA) and its MoE-driven variants, MoORE guarantees the experts' orthogonality and maintains the column space of the original weight matrix. These two properties make the adapted model resistant to the conflicts among the new tasks and the oblivion of its original tasks, respectively. Experiments on various datasets demonstrate that MoORE outperforms existing multi-task adaptation methods consistently, showing its superiority in terms of conflict- and oblivion-resistance. The code of the experiments is available at https://github.com/DaShenZi721/MoORE.
A General Framework for Off-Policy Learning with Partially-Observed Reward
Authors: Rikiya Takehi, Masahiro Asami, Kosuke Kawakami, Yuta Saito
Date: 2025-06-17 00:00:00
Tasks: Multi-Armed Bandits

Off-policy learning (OPL) in contextual bandits aims to learn a decision-making policy that maximizes the target rewards by using only historical interaction data collected under previously developed policies. Unfortunately, when rewards are only partially observed, the effectiveness of OPL degrades severely. Well-known examples of such partial rewards include explicit ratings in content recommendations, conversion signals on e-commerce platforms that are partial due to delay, and the issue of censoring in medical problems. One possible solution to deal with such partial rewards is to use secondary rewards, such as dwelling time, clicks, and medical indicators, which are more densely observed. However, relying solely on such secondary rewards can also lead to poor policy learning since they may not align with the target reward. Thus, this work studies a new and general problem of OPL where the goal is to learn a policy that maximizes the expected target reward by leveraging densely observed secondary rewards as supplemental data. We then propose a new method called Hybrid Policy Optimization for Partially-Observed Reward (HyPeR), which effectively uses the secondary rewards in addition to the partially-observed target reward to achieve effective OPL despite the challenging scenario. We also discuss a case where we aim to optimize not only the expected target reward but also the expected secondary rewards to some extent; counter-intuitively, we will show that leveraging the two objectives is in fact advantageous also for the optimization of only the target reward. Along with statistical analysis of our proposed methods, empirical evaluations on both synthetic and real-world data show that HyPeR outperforms existing methods in various scenarios.
Detecting immune cells with label-free two-photon autofluorescence and deep learning
Authors: Lucas Kreiss, Amey Chaware, Maryam Roohian, Sarah Lemire, Oana-Maria Thoma, Birgitta Carlé, Maximilian Waldner, Sebastian Schürmann, Oliver Friedrich, Roarke Horstmeyer
Date: 2025-06-17 00:00:00
Tasks: Binary Classification, Classification, FAD, Multi-class Classification, Specificity

Label-free imaging has gained broad interest because of its potential to omit elaborate staining procedures which is especially relevant for in vivo use. Label-free multiphoton microscopy (MPM), for instance, exploits two-photon excitation of natural autofluorescence (AF) from native, metabolic proteins, making it ideal for in vivo endomicroscopy. Deep learning (DL) models have been widely used in other optical imaging technologies to predict specific target annotations and thereby digitally augment the specificity of these label-free images. However, this computational specificity has only rarely been implemented for MPM. In this work, we used a data set of label-free MPM images from a series of different immune cell types (5,075 individual cells for binary classification in mixed samples and 3,424 cells for a multi-class classification task) and trained a convolutional neural network (CNN) to classify cell types based on this label-free AF as input. A low-complexity squeezeNet architecture was able to achieve reliable immune cell classification results (0.89 ROC-AUC, 0.95 PR-AUC, for binary classification in mixed samples; 0.689 F1 score, 0.697 precision, 0.748 recall, and 0.683 MCC for six-class classification in isolated samples). Perturbation tests confirmed that the model is not confused by extracellular environment and that both input AF channels (NADH and FAD) are about equally important to the classification. In the future, such predictive DL models could directly detect specific immune cells in unstained images and thus, computationally improve the specificity of label-free MPM which would have great potential for in vivo endomicroscopy.
Dataset distillation for memorized data: Soft labels can leak held-out teacher knowledge
Authors: Freya Behrens, Lenka Zdeborová
Date: 2025-06-17 00:00:00
Tasks: Dataset Distillation, Memorization

Dataset distillation aims to compress training data into fewer examples via a teacher, from which a student can learn effectively. While its success is often attributed to structure in the data, modern neural networks also memorize specific facts, but if and how such memorized information is can transferred in distillation settings remains less understood. In this work, we show that students trained on soft labels from teachers can achieve non-trivial accuracy on held-out memorized data they never directly observed. This effect persists on structured data when the teacher has not generalized.To analyze it in isolation, we consider finite random i.i.d. datasets where generalization is a priori impossible and a successful teacher fit implies pure memorization. Still, students can learn non-trivial information about the held-out data, in some cases up to perfect accuracy. In those settings, enough soft labels are available to recover the teacher functionally - the student matches the teacher's predictions on all possible inputs, including the held-out memorized data. We show that these phenomena strongly depend on the temperature with which the logits are smoothed, but persist across varying network capacities, architectures and dataset compositions.
A Model-Mediated Stacked Ensemble Approach for Depression Prediction Among Professionals
Authors: Md. Mortuza Ahmmed, Abdullah Al Noman, Mahin Montasir Afif, K. M. Tahsin Kabir, Md. Mostafizur Rahman, Mufti Mahmud
Date: 2025-06-17 00:00:00
Tasks: Ensemble Learning

Depression is a significant mental health concern, particularly in professional environments where work-related stress, financial pressure, and lifestyle imbalances contribute to deteriorating well-being. Despite increasing awareness, researchers and practitioners face critical challenges in developing accurate and generalizable predictive models for mental health disorders. Traditional classification approaches often struggle with the complexity of depression, as it is influenced by multifaceted, interdependent factors, including occupational stress, sleep patterns, and job satisfaction. This study addresses these challenges by proposing a stacking-based ensemble learning approach to improve the predictive accuracy of depression classification among professionals. The Depression Professional Dataset has been collected from Kaggle. The dataset comprises demographic, occupational, and lifestyle attributes that influence mental well-being. Our stacking model integrates multiple base learners with a logistic regression-mediated model, effectively capturing diverse learning patterns. The experimental results demonstrate that the proposed model achieves high predictive performance, with an accuracy of 99.64% on training data and 98.75% on testing data, with precision, recall, and F1-score all exceeding 98%. These findings highlight the effectiveness of ensemble learning in mental health analytics and underscore its potential for early detection and intervention strategies.
Zeroth-Order Optimization is Secretly Single-Step Policy Optimization
Authors: Junbin Qiu, Zhengpeng Xie, Xiangda Yan, Yongjie Yang, Yao Shu
Date: 2025-06-17 00:00:00
Tasks: Reinforcement Learning (RL)

Zeroth-Order Optimization (ZOO) provides powerful tools for optimizing functions where explicit gradients are unavailable or expensive to compute. However, the underlying mechanisms of popular ZOO methods, particularly those employing randomized finite differences, and their connection to other optimization paradigms like Reinforcement Learning (RL) are not fully elucidated. This paper establishes a fundamental and previously unrecognized connection: ZOO with finite differences is equivalent to a specific instance of single-step Policy Optimization (PO). We formally unveil that the implicitly smoothed objective function optimized by common ZOO algorithms is identical to a single-step PO objective. Furthermore, we show that widely used ZOO gradient estimators, are mathematically equivalent to the REINFORCE gradient estimator with a specific baseline function, revealing the variance-reducing mechanism in ZOO from a PO perspective.Built on this unified framework, we propose ZoAR (Zeroth-Order Optimization with Averaged Baseline and Query Reuse), a novel ZOO algorithm incorporating PO-inspired variance reduction techniques: an averaged baseline from recent evaluations and query reuse analogous to experience replay. Our theoretical analysis further substantiates these techniques reduce variance and enhance convergence. Extensive empirical studies validate our theory and demonstrate that ZoAR significantly outperforms other methods in terms of convergence speed and final performance. Overall, our work provides a new theoretical lens for understanding ZOO and offers practical algorithmic improvements derived from its connection to PO.