pwc-archive/papers-with-abstracts huggingface dataset:
Generalizability through Explainability: Countering Overfitting with Counterfactual Examples
Authors: Flavio Giorgi, Fabiano Veglianti, Fabrizio Silvestri, Gabriele Tolomei
Date: 2025-02-13 00:00:00
Tasks: counterfactual, Data Augmentation, valid

Overfitting is a well-known issue in machine learning that occurs when a model struggles to generalize its predictions to new, unseen data beyond the scope of its training set. Traditional techniques to mitigate overfitting include early stopping, data augmentation, and regularization. In this work, we demonstrate that the degree of overfitting of a trained model is correlated with the ability to generate counterfactual examples. The higher the overfitting, the easier it will be to find a valid counterfactual example for a randomly chosen input data point. Therefore, we introduce CF-Reg, a novel regularization term in the training loss that controls overfitting by ensuring enough margin between each instance and its corresponding counterfactual. Experiments conducted across multiple datasets and models show that our counterfactual regularizer generally outperforms existing regularization techniques.
Understanding High-Dimensional Bayesian Optimization
Authors: Leonard Papenmeier, Matthias Poloczek, Luigi Nardi
Date: 2025-02-13 00:00:00
Tasks: Bayesian Optimization

Recent work reported that simple Bayesian optimization methods perform well for high-dimensional real-world tasks, seemingly contradicting prior work and tribal knowledge. This paper investigates the 'why'. We identify fundamental challenges that arise in high-dimensional Bayesian optimization and explain why recent methods succeed. Our analysis shows that vanishing gradients caused by Gaussian process initialization schemes play a major role in the failures of high-dimensional Bayesian optimization and that methods that promote local search behaviors are better suited for the task. We find that maximum likelihood estimation of Gaussian process length scales suffices for state-of-the-art performance. Based on this, we propose a simple variant of maximum likelihood estimation called MSR that leverages these findings to achieve state-of-the-art performance on a comprehensive set of real-world applications. We also present targeted experiments to illustrate and confirm our findings.
Neuro-Symbolic Contrastive Learning for Cross-domain Inference
Authors: Mingyue Liu, Ryo Ueda, Zhen Wan, Katsumi Inoue, Chris G. Willcocks
Date: 2025-02-13 00:00:00
Tasks: Contrastive Learning, Inductive logic programming, Natural Language Inference

Pre-trained language models (PLMs) have made significant advances in natural language inference (NLI) tasks, however their sensitivity to textual perturbations and dependence on large datasets indicate an over-reliance on shallow heuristics. In contrast, inductive logic programming (ILP) excels at inferring logical relationships across diverse, sparse and limited datasets, but its discrete nature requires the inputs to be precisely specified, which limits their application. This paper proposes a bridge between the two approaches: neuro-symbolic contrastive learning. This allows for smooth and differentiable optimisation that improves logical accuracy across an otherwise discrete, noisy, and sparse topological space of logical functions. We show that abstract logical relationships can be effectively embedded within a neuro-symbolic paradigm, by representing data as logic programs and sets of logic rules. The embedding space captures highly varied textual information with similar semantic logical relations, but can also separate similar textual relations that have dissimilar logical relations. Experimental results demonstrate that our approach significantly improves the inference capabilities of the models in terms of generalisation and reasoning.
You Do Not Fully Utilize Transformer's Representation Capacity
Authors: Gleb Gerasimov, Yaroslav Aksenov, Nikita Balagansky, Viacheslav Sinii, Daniil Gavrilov
Date: 2025-02-13 00:00:00

In contrast to RNNs, which compress previous tokens into a single hidden state, Transformers can attend to all previous tokens directly. However, standard Transformers only use representations from the immediately preceding layer. In this paper, we show that this design choice causes representation collapse and leads to suboptimal performance. To address this issue, we introduce Layer-Integrated Memory (LIMe), a simple yet powerful approach that preserves the model's overall memory footprint while expanding its representational capacity by allowing access to hidden states from earlier layers. Through extensive experiments across various architectures and different lookup mechanisms, we demonstrate consistent performance improvements on a wide range of tasks. Moreover, our analysis of the learned representation dynamics and our exploration of depthwise circuits reveal how LIMe integrates information across layers, pointing to promising directions for future research.
On the Importance of Embedding Norms in Self-Supervised Learning
Authors: Andrew Draganov, Sharvaree Vadgama, Sebastian Damrich, Jan Niklas Böhm, Lucas Maes, Dmitry Kobak, Erik Bekkers
Date: 2025-02-13 00:00:00
Tasks: Self-Supervised Learning

Self-supervised learning (SSL) allows training data representations without a supervised signal and has become an important paradigm in machine learning. Most SSL methods employ the cosine similarity between embedding vectors and hence effectively embed data on a hypersphere. While this seemingly implies that embedding norms cannot play any role in SSL, a few recent works have suggested that embedding norms have properties related to network convergence and confidence. In this paper, we resolve this apparent contradiction and systematically establish the embedding norm's role in SSL training. Using theoretical analysis, simulations, and experiments, we show that embedding norms (i) govern SSL convergence rates and (ii) encode network confidence, with smaller norms corresponding to unexpected samples. Additionally, we show that manipulating embedding norms can have large effects on convergence speed. Our findings demonstrate that SSL embedding norms are integral to understanding and optimizing network behavior.
AnomalyGFM: Graph Foundation Model for Zero/Few-shot Anomaly Detection
Authors: Hezhe Qiao, Chaoxi Niu, Ling Chen, Guansong Pang
Date: 2025-02-13 00:00:00
Tasks: Anomaly Detection, Graph Anomaly Detection

Graph anomaly detection (GAD) aims to identify abnormal nodes that differ from the majority of the nodes in a graph, which has been attracting significant attention in recent years. Existing generalist graph models have achieved remarkable success in different graph tasks but struggle to generalize to the GAD task. This limitation arises from their difficulty in learning generalized knowledge for capturing the inherently infrequent, irregular and heterogeneous abnormality patterns in graphs from different domains. To address this challenge, we propose AnomalyGFM, a GAD-oriented graph foundation model that supports zero-shot inference and few-shot prompt tuning for GAD in diverse graph datasets. One key insight is that graph-agnostic representations for normal and abnormal classes are required to support effective zero/few-shot GAD across different graphs. Motivated by this, AnomalyGFM is pre-trained to align data-independent, learnable normal and abnormal class prototypes with node representation residuals (i.e., representation deviation of a node from its neighbors). The residual features essentially project the node information into a unified feature space where we can effectively measure the abnormality of nodes from different graphs in a consistent way. This provides a driving force for the learning of graph-agnostic, discriminative prototypes for the normal and abnormal classes, which can be used to enable zero-shot GAD on new graphs, including very large-scale graphs. If there are few-shot labeled normal nodes available in the new graphs, AnomalyGFM can further support prompt tuning to leverage these nodes for better adaptation. Comprehensive experiments on 11 widely-used GAD datasets with real anomalies, demonstrate that AnomalyGFM significantly outperforms state-of-the-art competing methods under both zero- and few-shot GAD settings.
LiSA: Leveraging Link Recommender to Attack Graph Neural Networks via Subgraph Injection
Authors: Wenlun Zhang, Enyan Dai, Kentaro Yoshioka
Date: 2025-02-13 00:00:00
Tasks: Node Classification

Graph Neural Networks (GNNs) have demonstrated remarkable proficiency in modeling data with graph structures, yet recent research reveals their susceptibility to adversarial attacks. Traditional attack methodologies, which rely on manipulating the original graph or adding links to artificially created nodes, often prove impractical in real-world settings. This paper introduces a novel adversarial scenario involving the injection of an isolated subgraph to deceive both the link recommender and the node classifier within a GNN system. Specifically, the link recommender is mislead to propose links between targeted victim nodes and the subgraph, encouraging users to unintentionally establish connections and that would degrade the node classification accuracy, thereby facilitating a successful attack. To address this, we present the LiSA framework, which employs a dual surrogate model and bi-level optimization to simultaneously meet two adversarial objectives. Extensive experiments on real-world datasets demonstrate the effectiveness of our method.
An Uncertainty Principle for Linear Recurrent Neural Networks
Authors: Alexandre François, Antonio Orvieto, Francis Bach
Date: 2025-02-13 00:00:00
Tasks: Long-range modeling

We consider linear recurrent neural networks, which have become a key building block of sequence modeling due to their ability for stable and effective long-range modeling. In this paper, we aim at characterizing this ability on a simple but core copy task, whose goal is to build a linear filter of order $S$ that approximates the filter that looks $K$ time steps in the past (which we refer to as the shift-$K$ filter), where $K$ is larger than $S$. Using classical signal models and quadratic cost, we fully characterize the problem by providing lower bounds of approximation, as well as explicit filters that achieve this lower bound up to constants. The optimal performance highlights an uncertainty principle: the optimal filter has to average values around the $K$-th time step in the past with a range~(width) that is proportional to $K/S$.
When do neural networks learn world models?
Authors: Tianren Zhang, GuanYu Chen, Feng Chen
Date: 2025-02-13 00:00:00
Tasks: Out-of-Distribution Generalization, Self-Supervised Learning

Humans develop world models that capture the underlying generation process of data. Whether neural networks can learn similar world models remains an open problem. In this work, we provide the first theoretical results for this problem, showing that in a multi-task setting, models with a low-degree bias provably recover latent data-generating variables under mild assumptions -- even if proxy tasks involve complex, non-linear functions of the latents. However, such recovery is also sensitive to model architecture. Our analysis leverages Boolean models of task solutions via the Fourier-Walsh transform and introduces new techniques for analyzing invertible Boolean transforms, which may be of independent interest. We illustrate the algorithmic implications of our results and connect them to related research areas, including self-supervised learning, out-of-distribution generalization, and the linear representation hypothesis in large language models.
Convex Is Back: Solving Belief MDPs With Convexity-Informed Deep Reinforcement Learning
Authors: Daniel Koutas, Daniel Hettegger, Kostas G. Papakonstantinou, Daniel Straub
Date: 2025-02-13 00:00:00
Tasks: Deep Reinforcement Learning

We present a novel method for Deep Reinforcement Learning (DRL), incorporating the convex property of the value function over the belief space in Partially Observable Markov Decision Processes (POMDPs). We introduce hard- and soft-enforced convexity as two different approaches, and compare their performance against standard DRL on two well-known POMDP environments, namely the Tiger and FieldVisionRockSample problems. Our findings show that including the convexity feature can substantially increase performance of the agents, as well as increase robustness over the hyperparameter space, especially when testing on out-of-distribution domains. The source code for this work can be found at https://github.com/Dakout/Convex_DRL.
SigGate: Enhancing Recurrent Neural Networks with Signature-Based Gating Mechanisms
Authors: Rémi Genet, Hugo Inzirillo
Date: 2025-02-13 00:00:00
Tasks: Time Series Analysis

In this paper, we propose a novel approach that enhances recurrent neural networks (RNNs) by incorporating path signatures into their gating mechanisms. Our method modifies both Long Short-Term Memory (LSTM) and Gated Recurrent Unit (GRU) architectures by replacing their forget and reset gates, respectively, with learnable path signatures. These signatures, which capture the geometric features of the entire path history, provide a richer context for controlling information flow through the network's memory. This modification allows the networks to make memory decisions based on the full historical context rather than just the current input and state. Through experimental studies, we demonstrate that our Signature-LSTM (SigLSTM) and Signature-GRU (SigGRU) models outperform their traditional counterparts across various sequential learning tasks. By leveraging path signatures in recurrent architectures, this method offers new opportunities to enhance performance in time series analysis and forecasting applications.
Bayesian Optimization for Simultaneous Selection of Machine Learning Algorithms and Hyperparameters on Shared Latent Space
Authors: Kazuki Ishikawa, Ryota Ozaki, Yohei Kanzaki, Ichiro Takeuchi, Masayuki Karasuyama
Date: 2025-02-13 00:00:00
Tasks: Bayesian Optimization

Selecting the optimal combination of a machine learning (ML) algorithm and its hyper-parameters is crucial for the development of high-performance ML systems. However, since the combination of ML algorithms and hyper-parameters is enormous, the exhaustive validation requires a significant amount of time. Many existing studies use Bayesian optimization (BO) for accelerating the search. On the other hand, a significant difficulty is that, in general, there exists a different hyper-parameter space for each one of candidate ML algorithms. BO-based approaches typically build a surrogate model independently for each hyper-parameter space, by which sufficient observations are required for all candidate ML algorithms. In this study, our proposed method embeds different hyper-parameter spaces into a shared latent space, in which a surrogate multi-task model for BO is estimated. This approach can share information of observations from different ML algorithms by which efficient optimization is expected with a smaller number of total observations. We further propose the pre-training of the latent space embedding with an adversarial regularization, and a ranking model for selecting an effective pre-trained embedding for a given target dataset. Our empirical study demonstrates effectiveness of the proposed method through datasets from OpenML.
Graph Diffusion Network for Drug-Gene Prediction
Authors: Jiayang Wu, Wensheng Gan, Philip S. Yu
Date: 2025-02-13 00:00:00
Tasks: Contrastive Learning, Graph Learning, Prediction

Predicting drug-gene associations is crucial for drug development and disease treatment. While graph neural networks (GNN) have shown effectiveness in this task, they face challenges with data sparsity and efficient contrastive learning implementation. We introduce a graph diffusion network for drug-gene prediction (GDNDGP), a framework that addresses these limitations through two key innovations. First, it employs meta-path-based homogeneous graph learning to capture drug-drug and gene-gene relationships, ensuring similar entities share embedding spaces. Second, it incorporates a parallel diffusion network that generates hard negative samples during training, eliminating the need for exhaustive negative sample retrieval. Our model achieves superior performance on the DGIdb 4.0 dataset and demonstrates strong generalization capability on tripartite drug-gene-disease networks. Results show significant improvements over existing methods in drug-gene prediction tasks, particularly in handling complex heterogeneous relationships. The source code is publicly available at https://github.com/csjywu1/GDNDGP.
This looks like what? Challenges and Future Research Directions for Part-Prototype Models
Authors: Khawla Elhadri, Tomasz Michalski, Adam Wróbel, Jörg Schlötterer, Bartosz Zieliński, Christin Seifert
Date: 2025-02-13 00:00:00
Tasks: Explainable artificial intelligence, Explainable Artificial Intelligence (XAI), Survey

The growing interest in eXplainable Artificial Intelligence (XAI) has prompted research into models with built-in interpretability, the most prominent of which are part-prototype models. Part-Prototype Models (PPMs) make decisions by comparing an input image to a set of learned prototypes, providing human-understandable explanations in the form of ``this looks like that''. Despite their inherent interpretability, PPMS are not yet considered a valuable alternative to post-hoc models. In this survey, we investigate the reasons for this and provide directions for future research. We analyze papers from 2019 to 2024, and derive a taxonomy of the challenges that current PPMS face. Our analysis shows that the open challenges are quite diverse. The main concern is the quality and quantity of prototypes. Other concerns are the lack of generalization to a variety of tasks and contexts, and general methodological issues, including non-standardized evaluation. We provide ideas for future research in five broad directions: improving predictive performance, developing novel architectures grounded in theory, establishing frameworks for human-AI collaboration, aligning models with humans, and establishing metrics and benchmarks for evaluation. We hope that this survey will stimulate research and promote intrinsically interpretable models for application domains. Our list of surveyed papers is available at https://github.com/aix-group/ppm-survey.
Neural Spatiotemporal Point Processes: Trends and Challenges
Authors: Sumantrak Mukherjee, Mouad Elhamdi, George Mohler, David A. Selby, Yao Xie, Sebastian Vollmer, Gerrit Grossmann
Date: 2025-02-13 00:00:00
Tasks: Point Processes

Spatiotemporal point processes (STPPs) are probabilistic models for events occurring in continuous space and time. Real-world event data often exhibit intricate dependencies and heterogeneous dynamics. By incorporating modern deep learning techniques, STPPs can model these complexities more effectively than traditional approaches. Consequently, the fusion of neural methods with STPPs has become an active and rapidly evolving research area. In this review, we categorize existing approaches, unify key design choices, and explain the challenges of working with this data modality. We further highlight emerging trends and diverse application domains. Finally, we identify open challenges and gaps in the literature.
The Accuracy Cost of Weakness: A Theoretical Analysis of Fixed-Segment Weak Labeling for Events in Time
Authors: John Martinsson, Olof Mogren, Tuomas Virtanen, Maria Sandsten
Date: 2025-02-13 00:00:00

Accurate labels are critical for deriving robust machine learning models. Labels are used to train supervised learning models and to evaluate most machine learning paradigms. In this paper, we model the accuracy and cost of a common weak labeling process where annotators assign presence or absence labels to fixed-length data segments for a given event class. The annotator labels a segment as "present" if it sufficiently covers an event from that class, e.g., a birdsong sound event in audio data. We analyze how the segment length affects the label accuracy and the required number of annotations, and compare this fixed-length labeling approach with an oracle method that uses the true event activations to construct the segments. Furthermore, we quantify the gap between these methods and verify that in most realistic scenarios the oracle method is better than the fixed-length labeling method in both accuracy and cost. Our findings provide a theoretical justification for adaptive weak labeling strategies that mimic the oracle process, and a foundation for optimizing weak labeling processes in sequence labeling tasks.
Simple Path Structural Encoding for Graph Transformers
Authors: Louis Airale, Antonio Longa, Mattia Rigon, Andrea Passerini, Roberto Passerone
Date: 2025-02-13 00:00:00
Tasks: Graph Learning

Graph transformers extend global self-attention to graph-structured data, achieving notable success in graph learning. Recently, random walk structural encoding (RWSE) has been found to further enhance their predictive power by encoding both structural and positional information into the edge representation. However, RWSE cannot always distinguish between edges that belong to different local graph patterns, which reduces its ability to capture the full structural complexity of graphs. This work introduces Simple Path Structural Encoding (SPSE), a novel method that utilizes simple path counts for edge encoding. We show theoretically and experimentally that SPSE overcomes the limitations of RWSE, providing a richer representation of graph structures, particularly for capturing local cyclic patterns. To make SPSE computationally tractable, we propose an efficient approximate algorithm for simple path counting. SPSE demonstrates significant performance improvements over RWSE on various benchmarks, including molecular and long-range graph datasets, achieving statistically significant gains in discriminative tasks. These results pose SPSE as a powerful edge encoding alternative for enhancing the expressivity of graph transformers.
Mitigating multiple single-event upsets during deep neural network inference using fault-aware training
Authors: Toon Vinck, Naïn Jonckers, Gert Dekkers, Jeffrey Prinzie, Peter Karsmakers
Date: 2025-02-13 00:00:00

Deep neural networks (DNNs) are increasingly used in safety-critical applications. Reliable fault analysis and mitigation are essential to ensure their functionality in harsh environments that contain high radiation levels. This study analyses the impact of multiple single-bit single-event upsets in DNNs by performing fault injection at the level of a DNN model. Additionally, a fault aware training (FAT) methodology is proposed that improves the DNNs' robustness to faults without any modification to the hardware. Experimental results show that the FAT methodology improves the tolerance to faults up to a factor 3.
LoRA Training Provably Converges to a Low-Rank Global Minimum or It Fails Loudly (But it Probably Won't Fail)
Authors: Junsu Kim, Jaeyeon Kim, Ernest K. Ryu
Date: 2025-02-13 00:00:00

Low-rank adaptation (LoRA) has become a standard approach for fine-tuning large foundation models. However, our theoretical understanding of LoRA remains limited as prior analyses of LoRA's training dynamics either rely on linearization arguments or consider highly simplified setups. In this work, we analyze the LoRA loss landscape without such restrictive assumptions. We define two regimes: a ``special regime'', which includes idealized setups where linearization arguments hold, and a ``generic regime'' representing more realistic setups where linearization arguments do not hold. In the generic regime, we show that LoRA training converges to a global minimizer with low rank and small magnitude, or a qualitatively distinct solution with high rank and large magnitude. Finally, we argue that the zero-initialization and weight decay in LoRA training induce an implicit bias toward the low-rank, small-magnitude region of the parameter space -- where global minima lie -- thus shedding light on why LoRA training usually succeeds in finding global minima.