pwc-archive/papers-with-abstracts huggingface dataset:
Towards Improved Research Methodologies for Industrial AI: A case study of false call reduction
Authors: Korbinian Pfab, Marcel Rothering
Date: 2025-06-17 00:00:00

Are current artificial intelligence (AI) research methodologies ready to create successful, productive, and profitable AI applications? This work presents a case study on an industrial AI use case called false call reduction for automated optical inspection to demonstrate the shortcomings of current best practices. We identify seven weaknesses prevalent in related peer-reviewed work and experimentally show their consequences. We show that the best-practice methodology would fail for this use case. We argue amongst others for the necessity of requirement-aware metrics to ensure achieving business objectives, clear definitions of success criteria, and a thorough analysis of temporal dynamics in experimental datasets. Our work encourages researchers to critically assess their methodologies for more successful applied AI research.
Automated Decision-Making on Networks with LLMs through Knowledge-Guided Evolution
Authors: Xiaohan Zheng, Lanning Wei, Yong Li, Quanming Yao
Date: 2025-06-17 00:00:00
Tasks: Decision Making, Graph Learning, RAG, Retrieval-augmented Generation

Effective decision-making on networks often relies on learning from graph-structured data, where Graph Neural Networks (GNNs) play a central role, but they take efforts to configure and tune. In this demo, we propose LLMNet, showing how to design GNN automated through Large Language Models. Our system develops a set of agents that construct graph-related knowlege bases and then leverages Retrieval-Augmented Generation (RAG) to support automated configuration and refinement of GNN models through a knowledge-guided evolution process. These agents, equipped with specialized knowledge bases, extract insights into tasks and graph structures by interacting with the knowledge bases. Empirical results show LLMNet excels in twelve datasets across three graph learning tasks, validating its effectiveness of GNN model designing.
Single-Example Learning in a Mixture of GPDMs with Latent Geometries
Authors: Jesse St. Amand, Leonardo Gizzi, Martin A. Giese
Date: 2025-06-17 00:00:00
Tasks: Mixture-of-Experts

We present the Gaussian process dynamical mixture model (GPDMM) and show its utility in single-example learning of human motion data. The Gaussian process dynamical model (GPDM) is a form of the Gaussian process latent variable model (GPLVM), but optimized with a hidden Markov model dynamical prior. The GPDMM combines multiple GPDMs in a probabilistic mixture-of-experts framework, utilizing embedded geometric features to allow for diverse sequences to be encoded in a single latent space, enabling the categorization and generation of each sequence class. GPDMs and our mixture model are particularly advantageous in addressing the challenges of modeling human movement in scenarios where data is limited and model interpretability is vital, such as in patient-specific medical applications like prosthesis control. We score the GPDMM on classification accuracy and generative ability in single-example learning, showcase model variations, and benchmark it against LSTMs, VAEs, and transformers.
SCISSOR: Mitigating Semantic Bias through Cluster-Aware Siamese Networks for Robust Classification
Authors: Shuo Yang, Bardh Prenkaj, Gjergji Kasneci
Date: 2025-06-17 00:00:00
Tasks: Data Augmentation, Robust classification

Shortcut learning undermines model generalization to out-of-distribution data. While the literature attributes shortcuts to biases in superficial features, we show that imbalances in the semantic distribution of sample embeddings induce spurious semantic correlations, compromising model robustness. To address this issue, we propose SCISSOR (Semantic Cluster Intervention for Suppressing ShORtcut), a Siamese network-based debiasing approach that remaps the semantic space by discouraging latent clusters exploited as shortcuts. Unlike prior data-debiasing approaches, SCISSOR eliminates the need for data augmentation and rewriting. We evaluate SCISSOR on 6 models across 4 benchmarks: Chest-XRay and Not-MNIST in computer vision, and GYAFC and Yelp in NLP tasks. Compared to several baselines, SCISSOR reports +5.3 absolute points in F1 score on GYAFC, +7.3 on Yelp, +7.7 on Chest-XRay, and +1 on Not-MNIST. SCISSOR is also highly advantageous for lightweight models with ~9.5% improvement on F1 for ViT on computer vision datasets and ~11.9% for BERT on NLP. Our study redefines the landscape of model generalization by addressing overlooked semantic biases, establishing SCISSOR as a foundational framework for mitigating shortcut learning and fostering more robust, bias-resistant AI systems.
Feasibility-Driven Trust Region Bayesian Optimization
Authors: Paolo Ascia, Elena Raponi, Thomas Bäck, Fabian Duddeck
Date: 2025-06-17 00:00:00
Tasks: Bayesian Optimization

Bayesian optimization is a powerful tool for solving real-world optimization tasks under tight evaluation budgets, making it well-suited for applications involving costly simulations or experiments. However, many of these tasks are also characterized by the presence of expensive constraints whose analytical formulation is unknown and often defined in high-dimensional spaces where feasible regions are small, irregular, and difficult to identify. In such cases, a substantial portion of the optimization budget may be spent just trying to locate the first feasible solution, limiting the effectiveness of existing methods. In this work, we present a Feasibility-Driven Trust Region Bayesian Optimization (FuRBO) algorithm. FuRBO iteratively defines a trust region from which the next candidate solution is selected, using information from both the objective and constraint surrogate models. Our adaptive strategy allows the trust region to shift and resize significantly between iterations, enabling the optimizer to rapidly refocus its search and consistently accelerate the discovery of feasible and good-quality solutions. We empirically demonstrate the effectiveness of FuRBO through extensive testing on the full BBOB-constrained COCO benchmark suite and other physics-inspired benchmarks, comparing it against state-of-the-art baselines for constrained black-box optimization across varying levels of constraint severity and problem dimensionalities ranging from 2 to 60.
Infected Smallville: How Disease Threat Shapes Sociality in LLM Agents
Authors: Soyeon Choi, Kangwook Lee, Oliver Sng, Joshua M. Ackerman
Date: 2025-06-10 00:00:00

How does the threat of infectious disease influence sociality among generative agents? We used generative agent-based modeling (GABM), powered by large language models, to experimentally test hypotheses about the behavioral immune system. Across three simulation runs, generative agents who read news about an infectious disease outbreak showed significantly reduced social engagement compared to agents who received no such news, including lower attendance at a social gathering, fewer visits to third places (e.g., cafe, store, park), and fewer conversations throughout the town. In interview responses, agents explicitly attributed their behavioral changes to disease-avoidance motivations. A validity check further indicated that they could distinguish between infectious and noninfectious diseases, selectively reducing social engagement only when there was a risk of infection. Our findings highlight the potential of GABM as an experimental tool for exploring complex human social dynamics at scale.
A Silent Speech Decoding System from EEG and EMG with Heterogenous Electrode Configurations
Authors: Masakazu Inoue, Motoshige Sato, Kenichi Tomeoka, Nathania Nah, Eri Hatakeyama, Kai Arulkumaran, Ilya Horiguchi, Shuntaro Sasai
Date: 2025-06-16 00:00:00
Tasks: EEG, speech-recognition, Speech Recognition

Silent speech decoding, which performs unvocalized human speech recognition from electroencephalography/electromyography (EEG/EMG), increases accessibility for speech-impaired humans. However, data collection is difficult and performed using varying experimental setups, making it nontrivial to collect a large, homogeneous dataset. In this study we introduce neural networks that can handle EEG/EMG with heterogeneous electrode placements and show strong performance in silent speech decoding via multi-task training on large-scale EEG/EMG datasets. We achieve improved word classification accuracy in both healthy participants (95.3%), and a speech-impaired patient (54.5%), substantially outperforming models trained on single-subject data (70.1% and 13.2%). Moreover, our models also show gains in cross-language calibration performance. This increase in accuracy suggests the feasibility of developing practical silent speech decoding systems, particularly for speech-impaired patients.
Density-aware Walks for Coordinated Campaign Detection
Authors: Atul Anand Gopalakrishnan, Jakir Hossain, Tuğrulcan Elmas, Ahmet Erdem Sarıyüce
Date: 2025-06-16 00:00:00
Tasks: Graph Classification

Coordinated campaigns frequently exploit social media platforms by artificially amplifying topics, making inauthentic trends appear organic, and misleading users into engagement. Distinguishing these coordinated efforts from genuine public discourse remains a significant challenge due to the sophisticated nature of such attacks. Our work focuses on detecting coordinated campaigns by modeling the problem as a graph classification task. We leverage the recently introduced Large Engagement Networks (LEN) dataset, which contains over 300 networks capturing engagement patterns from both fake and authentic trends on Twitter prior to the 2023 Turkish elections. The graphs in LEN were constructed by collecting interactions related to campaigns that stemmed from ephemeral astroturfing. Established graph neural networks (GNNs) struggle to accurately classify campaign graphs, highlighting the challenges posed by LEN due to the large size of its networks. To address this, we introduce a new graph classification method that leverages the density of local network structures. We propose a random weighted walk (RWW) approach in which node transitions are biased by local density measures such as degree, core number, or truss number. These RWWs are encoded using the Skip-gram model, producing density-aware structural embeddings for the nodes. Training message-passing neural networks (MPNNs) on these density-aware embeddings yields superior results compared to the simpler node features available in the dataset, with nearly a 12\% and 5\% improvement in accuracy for binary and multiclass classification, respectively. Our findings demonstrate that incorporating density-aware structural encoding with MPNNs provides a robust framework for identifying coordinated inauthentic behavior on social media networks such as Twitter.
Projecting U.S. coastal storm surge risks and impacts with deep learning
Authors: Julian R. Rice, Karthik Balaguru, Fadia Ticona Rollano, John Wilson, Brent Daniel, David Judi, Ning Sun, L. Ruby Leung
Date: 2025-06-16 00:00:00
Tasks: Deep Learning

Storm surge is one of the deadliest hazards posed by tropical cyclones (TCs), yet assessing its current and future risk is difficult due to the phenomenon's rarity and physical complexity. Recent advances in artificial intelligence applications to natural hazard modeling suggest a new avenue for addressing this problem. We utilize a deep learning storm surge model to efficiently estimate coastal surge risk in the United States from 900,000 synthetic TC events, accounting for projected changes in TC behavior and sea levels. The derived historical 100-year surge (the event with a 1% yearly exceedance probability) agrees well with historical observations and other modeling techniques. When coupled with an inundation model, we find that heightened TC intensities and sea levels by the end of the century result in a 50% increase in population at risk. Key findings include markedly heightened risk in Florida, and critical thresholds identified in Georgia and South Carolina.
Comparison of ConvNeXt and Vision-Language Models for Breast Density Assessment in Screening Mammography
Authors: Yusdivia Molina-Román, David Gómez-Ortiz, Ernestina Menasalvas-Ruiz, José Gerardo Tamez-Peña, Alejandro Santos-Díaz
Date: 2025-06-16 00:00:00
Tasks: breast density classification, Classification, zero-shot-classification, Zero-Shot Learning

Mammographic breast density classification is essential for cancer risk assessment but remains challenging due to subjective interpretation and inter-observer variability. This study compares multimodal and CNN-based methods for automated classification using the BI-RADS system, evaluating BioMedCLIP and ConvNeXt across three learning scenarios: zero-shot classification, linear probing with textual descriptions, and fine-tuning with numerical labels. Results show that zero-shot classification achieved modest performance, while the fine-tuned ConvNeXt model outperformed the BioMedCLIP linear probe. Although linear probing demonstrated potential with pretrained embeddings, it was less effective than full fine-tuning. These findings suggest that despite the promise of multimodal learning, CNN-based models with end-to-end fine-tuning provide stronger performance for specialized medical imaging. The study underscores the need for more detailed textual representations and domain-specific adaptations in future radiology applications.
Evolutionary chemical learning in dimerization networks
Authors: Alexei V. Tkachenko, Bortolo Matteo Mognetti, Sergei Maslov
Date: 2025-06-16 00:00:00

We present a novel framework for chemical learning based on Competitive Dimerization Networks (CDNs) - systems in which multiple molecular species, e.g. proteins or DNA/RNA oligomers, reversibly bind to form dimers. We show that these networks can be trained in vitro through directed evolution, enabling the implementation of complex learning tasks such as multiclass classification without digital hardware or explicit parameter tuning. Each molecular species functions analogously to a neuron, with binding affinities acting as tunable synaptic weights. A training protocol involving mutation, selection, and amplification of DNA-based components allows CDNs to robustly discriminate among noisy input patterns. The resulting classifiers exhibit strong output contrast and high mutual information between input and output, especially when guided by a contrast-enhancing loss function. Comparative analysis with in silico gradient descent training reveals closely correlated performance. These results establish CDNs as a promising platform for analog physical computation, bridging synthetic biology and machine learning, and advancing the development of adaptive, energy-efficient molecular computing systems.
AI-Informed Model Analogs for Subseasonal-to-Seasonal Prediction
Authors: Jacob B. Landsberg, Elizabeth A. Barnes, Matthew Newman
Date: 2025-06-16 00:00:00

Subseasonal-to-seasonal forecasting is crucial for public health, disaster preparedness, and agriculture, and yet it remains a particularly challenging timescale to predict. We explore the use of an interpretable AI-informed model analog forecasting approach, previously employed on longer timescales, to improve S2S predictions. Using an artificial neural network, we learn a mask of weights to optimize analog selection and showcase its versatility across three varied prediction tasks: 1) classification of Week 3-4 Southern California summer temperatures; 2) regional regression of Month 1 midwestern U.S. summer temperatures; and 3) classification of Month 1-2 North Atlantic wintertime upper atmospheric winds. The AI-informed analogs outperform traditional analog forecasting approaches, as well as climatology and persistence baselines, for deterministic and probabilistic skill metrics on both climate model and reanalysis data. We find the analog ensembles built using the AI-informed approach also produce better predictions of temperature extremes and improve representation of forecast uncertainty. Finally, by using an interpretable-AI framework, we analyze the learned masks of weights to better understand S2S sources of predictability.
NeuralPDR: Neural Differential Equations as surrogate models for Photodissociation Regions
Authors: Gijs Vermariën, Thomas G. Bisbas, Serena Viti, Yue Zhao, Xuefei Tang, Rahul Ravichandran
Date: 2025-06-17 00:00:00
Tasks: GPU

Computational astrochemical models are essential for helping us interpret and understand the observations of different astrophysical environments. In the age of high-resolution telescopes such as JWST and ALMA, the substructure of many objects can be resolved, raising the need for astrochemical modeling at these smaller scales, meaning that the simulations of these objects need to include both the physics and chemistry to accurately model the observations. The computational cost of the simulations coupling both the three-dimensional hydrodynamics and chemistry is enormous, creating an opportunity for surrogate models that can effectively substitute the chemical solver. In this work we present surrogate models that can replace the original chemical code, namely Latent Augmented Neural Ordinary Differential Equations. We train these surrogate architectures on three datasets of increasing physical complexity, with the last dataset derived directly from a three-dimensional simulation of a molecular cloud using a Photodissociation Region (PDR) code, 3D-PDR. We show that these surrogate models can provide speedup and reproduce the original observable column density maps of the dataset. This enables the rapid inference of the chemistry (on the GPU), allowing for the faster statistical inference of observations or increasing the resolution in hydrodynamical simulations of astrophysical environments.
Reimagining Target-Aware Molecular Generation through Retrieval-Enhanced Aligned Diffusion
Authors: Dong Xu, Zhangfan Yang, Ka-Chun Wong, Zexuan Zhu, Jiangqiang Li, Junkai Ji
Date: 2025-06-17 00:00:00
Tasks: Drug Design, Drug Discovery, Protein Structure Prediction, Retrieval, Retrieval-augmented Generation, valid

Breakthroughs in high-accuracy protein structure prediction, such as AlphaFold, have established receptor-based molecule design as a critical driver for rapid early-phase drug discovery. However, most approaches still struggle to balance pocket-specific geometric fit with strict valence and synthetic constraints. To resolve this trade-off, a Retrieval-Enhanced Aligned Diffusion termed READ is introduced, which is the first to merge molecular Retrieval-Augmented Generation with an SE(3)-equivariant diffusion model. Specifically, a contrastively pre-trained encoder aligns atom-level representations during training, then retrieves graph embeddings of pocket-matched scaffolds to guide each reverse-diffusion step at inference. This single mechanism can inject real-world chemical priors exactly where needed, producing valid, diverse, and shape-complementary ligands. Experimental results demonstrate that READ can achieve very competitive performance in CBGBench, surpassing state-of-the-art generative models and even native ligands. That suggests retrieval and diffusion can be co-optimized for faster, more reliable structure-based drug design.
The Perception of Phase Intercept Distortion and its Application in Data Augmentation
Authors: Venkatakrishnan Vaidyanathapuram Krishnan, Nathaniel Condit-Schultz
Date: 2025-06-17 00:00:00
Tasks: Data Augmentation

Phase distortion refers to the alteration of the phase relationships between frequencies in a signal, which can be perceptible. In this paper, we discuss a special case of phase distortion known as phase-intercept distortion, which is created by a frequency-independent phase shift. We hypothesize that, though this form of distortion changes a signal's waveform significantly, the distortion is imperceptible. Human-subject experiment results are reported which are consistent with this hypothesis. Furthermore, we discuss how the imperceptibility of phase-intercept distortion can be useful for machine learning, specifically for data augmentation. We conducted multiple experiments using phase-intercept distortion as a novel approach to data augmentation, and obtained improved results for audio machine learning tasks.
GAdaBoost: An Efficient and Robust AdaBoost Algorithm Based on Granular-Ball Structure
Authors: Qin Xie, Qinghua Zhang, Shuyin Xia, Xinran Zhou, Guoyin Wang
Date: 2025-06-03 00:00:00
Tasks: Diversity

Adaptive Boosting (AdaBoost) faces significant challenges posed by label noise, especially in multiclass classification tasks. Existing methods either lack mechanisms to handle label noise effectively or suffer from high computational costs due to redundant data usage. Inspired by granular computing, this paper proposes granular adaptive boosting (GAdaBoost), a novel two-stage framework comprising a data granulation stage and an adaptive boosting stage, to enhance efficiency and robustness under noisy conditions. To validate its feasibility, an extension of SAMME, termed GAdaBoost.SA, is proposed. Specifically, first, a granular-ball generation method is designed to compress data while preserving diversity and mitigating label noise. Second, the granular ball-based SAMME algorithm focuses on granular balls rather than individual samples, improving efficiency and reducing sensitivity to noise. Experimental results on some noisy datasets show that the proposed approach achieves superior robustness and efficiency compared with existing methods, demonstrating that this work effectively extends AdaBoost and SAMME.
Mini-Game Lifetime Value Prediction in WeChat
Authors: Aochuan Chen, Yifan Niu, Ziqi Gao, Yujie Sun, Shoujun Liu, Gong Chen, Yang Liu, Jia Li
Date: 2025-05-21 00:00:00
Tasks: Graph Representation Learning, Prediction, Representation Learning, Value prediction

The LifeTime Value (LTV) prediction, which endeavors to forecast the cumulative purchase contribution of a user to a particular item, remains a vital challenge that advertisers are keen to resolve. A precise LTV prediction system enhances the alignment of user interests with meticulously designed advertisements, thereby generating substantial profits for advertisers. Nonetheless, this issue is complicated by the paucity of data typically observed in real-world advertising scenarios. The purchase rate among registered users is often as critically low as 0.1%, resulting in a dataset where the majority of users make only several purchases. Consequently, there is insufficient supervisory signal for effectively training the LTV prediction model. An additional challenge emerges from the interdependencies among tasks with high correlation. It is a common practice to estimate a user's contribution to a game over a specified temporal interval. Varying the lengths of these intervals corresponds to distinct predictive tasks, which are highly correlated. For instance, predictions over a 7-day period are heavily reliant on forecasts made over a 3-day period, where exceptional cases can adversely affect the accuracy of both tasks. In order to comprehensively address the aforementioned challenges, we introduce an innovative framework denoted as Graph-Represented Pareto-Optimal LifeTime Value prediction (GRePO-LTV). Graph representation learning is initially employed to address the issue of data scarcity. Subsequently, Pareto-Optimization is utilized to manage the interdependence of prediction tasks.