pwc-archive/papers-with-abstracts huggingface dataset:
Known Unknowns: Out-of-Distribution Property Prediction in Materials and Molecules
Authors: Nofit Segal, Aviv Netanyahu, Kevin P. Greenman, Pulkit Agrawal, Rafael Gomez-Bombarelli
Date: 2025-02-09 00:00:00
Tasks: Known Unknowns, Property Prediction

Discovery of high-performance materials and molecules requires identifying extremes with property values that fall outside the known distribution. Therefore, the ability to extrapolate to out-of-distribution (OOD) property values is critical for both solid-state materials and molecular design. Our objective is to train predictor models that extrapolate zero-shot to higher ranges than in the training data, given the chemical compositions of solids or molecular graphs and their property values. We propose using a transductive approach to OOD property prediction, achieving improvements in prediction accuracy. In particular, the True Positive Rate (TPR) of OOD classification of materials and molecules improved by 3x and 2.5x, respectively, and precision improved by 2x and 1.5x compared to non-transductive baselines. Our method leverages analogical input-target relations in the training and test sets, enabling generalization beyond the training target support, and can be applied to any other material and molecular tasks.
Towards Autonomous Experimentation: Bayesian Optimization over Problem Formulation Space for Accelerated Alloy Development
Authors: Danial Khatamsaz, Joseph Wagner, Brent Vela, Raymundo Arroyave, Douglas L. Allaire
Date: 2025-02-09 00:00:00
Tasks: Attribute, Bayesian Optimization

Accelerated discovery in materials science demands autonomous systems capable of dynamically formulating and solving design problems. In this work, we introduce a novel framework that leverages Bayesian optimization over a problem formulation space to identify optimal design formulations in line with decision-maker preferences. By mapping various design scenarios to a multi attribute utility function, our approach enables the system to balance conflicting objectives such as ductility, yield strength, density, and solidification range without requiring an exact problem definition at the outset. We demonstrate the efficacy of our method through an in silico case study on a Mo-Nb-Ti-V-W alloy system targeted for gas turbine engine blade applications. The framework converges on a sweet spot that satisfies critical performance thresholds, illustrating that integrating problem formulation discovery into the autonomous design loop can significantly streamline the experimental process. Future work will incorporate human feedback to further enhance the adaptability of the system in real-world experimental settings.
Agentic AI Systems Applied to tasks in Financial Services: Modeling and model risk management crews
Authors: Izunna Okpala, Ashkan Golgoon, Arjun Ravi Kannan
Date: 2025-02-08 00:00:00
Tasks: Decision Making, Feature Engineering, Fraud Detection, Management, Model Selection

The advent of large language models has ushered in a new era of agentic systems, where artificial intelligence programs exhibit remarkable autonomous decision-making capabilities across diverse domains. This paper explores agentic system workflows in the financial services industry. In particular, we build agentic crews with human-in-the-loop module that can effectively collaborate to perform complex modeling and model risk management (MRM) tasks. The modeling crew consists of a judge agent and multiple agents who perform specific tasks such as exploratory data analysis, feature engineering, model selection/hyperparameter tuning, model training, model evaluation, and writing documentation. The MRM crew consists of a judge agent along with specialized agents who perform tasks such as checking compliance of modeling documentation, model replication, conceptual soundness, analysis of outcomes, and writing documentation. We demonstrate the effectiveness and robustness of modeling and MRM crews by presenting a series of numerical examples applied to credit card fraud detection, credit card approval, and portfolio credit risk modeling datasets.
A Deep Learning Framework Integrating CNN and BiLSTM for Financial Systemic Risk Analysis and Prediction
Authors: Yu Cheng, Zhen Xu, Yuan Chen, YuHan Wang, Zhenghao Lin, Jinsong Liu
Date: 2025-02-07 00:00:00
Tasks: Time Series

This study proposes a deep learning model based on the combination of convolutional neural network (CNN) and bidirectional long short-term memory network (BiLSTM) for discriminant analysis of financial systemic risk. The model first uses CNN to extract local patterns of multidimensional features of financial markets, and then models the bidirectional dependency of time series through BiLSTM, to comprehensively characterize the changing laws of systemic risk in spatial features and temporal dynamics. The experiment is based on real financial data sets. The results show that the model is significantly superior to traditional single models (such as BiLSTM, CNN, Transformer, and TCN) in terms of accuracy, recall, and F1 score. The F1-score reaches 0.88, showing extremely high discriminant ability. This shows that the joint strategy of combining CNN and BiLSTM can not only fully capture the complex patterns of market data but also effectively deal with the long-term dependency problem in time series data. In addition, this study also explores the robustness of the model in dealing with data noise and processing high-dimensional data, providing strong support for intelligent financial risk management. In the future, the research will further optimize the model structure, introduce methods such as reinforcement learning and multimodal data analysis, and improve the efficiency and generalization ability of the model to cope with a more complex financial environment.
Multiview Point Cloud Registration Based on Minimum Potential Energy for Free-Form Blade Measurement
Authors: Zijie Wu, Yaonan Wang, Yang Mo, Qing Zhu, He Xie, Haotian Wu, Mingtao Feng, Ajmal Mian
Date: 2025-02-11 00:00:00
Tasks: Form, Point Cloud Registration

Point cloud registration is an essential step for free-form blade reconstruction in industrial measurement. Nonetheless, measuring defects of the 3D acquisition system unavoidably result in noisy and incomplete point cloud data, which renders efficient and accurate registration challenging. In this paper, we propose a novel global registration method that is based on the minimum potential energy (MPE) method to address these problems. The basic strategy is that the objective function is defined as the minimum potential energy optimization function of the physical registration system. The function distributes more weight to the majority of inlier points and less weight to the noise and outliers, which essentially reduces the influence of perturbations in the mathematical formulation. We decompose the solution into a globally optimal approximation procedure and a fine registration process with the trimmed iterative closest point algorithm to boost convergence. The approximation procedure consists of two main steps. First, according to the construction of the force traction operator, we can simply compute the position of the potential energy minimum. Second, to find the MPE point, we propose a new theory that employs two flags to observe the status of the registration procedure. We demonstrate the performance of the proposed algorithm on four types of blades. The proposed method outperforms the other global methods in terms of both accuracy and noise resistance.
Efficient Sparsification of Simplicial Complexes via Local Densities of States
Authors: Anton Savostianov, Michael T. Schaub, Nicola Guglielmi, Francesco Tudisco
Date: 2025-02-11 00:00:00
Tasks: Topological Data Analysis

Simplicial complexes (SCs), a generalization of graph models for relational data that account for higher-order relations between data items, have become a popular abstraction for analyzing complex data using tools from topological data analysis or topological signal processing. However, the analysis of many real-world datasets leads to dense SCs with a large number of higher-order interactions. Unfortunately, analyzing such large SCs often has a prohibitive cost in terms of computation time and memory consumption. The sparsification of such complexes, i.e., the approximation of an original SC with a sparser simplicial complex with only a log-linear number of high-order simplices while maintaining a spectrum close to the original SC, is of broad interest. In this work, we develop a novel method for a probabilistic sparsifaction of SCs. At its core lies the efficient computation of sparsifying sampling probability through local densities of states as functional descriptors of the spectral information. To avoid pathological structures in the spectrum of the corresponding Hodge Laplacian operators, we suggest a "kernel-ignoring" decomposition for approximating the sampling probability; additionally, we exploit error estimates to show asymptotically prevailing algorithmic complexity of the developed method. The performance of the framework is demonstrated on the family of Vietoris--Rips filtered simplicial complexes.
Scalable k-Means Clustering for Large k via Seeded Approximate Nearest-Neighbor Search
Authors: Jack Spalding-Jamieson, Eliot Wong Robson, Da Wei Zheng
Date: 2025-02-10 00:00:00

For very large values of $k$, we consider methods for fast $k$-means clustering of massive datasets with $10^7\sim10^9$ points in high-dimensions ($d\geq100$). All current practical methods for this problem have runtimes at least $\Omega(k^2)$. We find that initialization routines are not a bottleneck for this case. Instead, it is critical to improve the speed of Lloyd's local-search algorithm, particularly the step that reassigns points to their closest center. Attempting to improve this step naturally leads us to leverage approximate nearest-neighbor search methods, although this alone is not enough to be practical. Instead, we propose a family of problems we call "Seeded Approximate Nearest-Neighbor Search", for which we propose "Seeded Search-Graph" methods as a solution.
Auditing Prompt Caching in Language Model APIs
Authors: Chenchen Gu, Xiang Lisa Li, Rohith Kuditipudi, Percy Liang, Tatsunori Hashimoto
Date: 2025-02-11 00:00:00
Tasks: Decoder, Language Modeling, Language Modelling, model

Prompt caching in large language models (LLMs) results in data-dependent timing variations: cached prompts are processed faster than non-cached prompts. These timing differences introduce the risk of side-channel timing attacks. For example, if the cache is shared across users, an attacker could identify cached prompts from fast API response times to learn information about other users' prompts. Because prompt caching may cause privacy leakage, transparency around the caching policies of API providers is important. To this end, we develop and conduct statistical audits to detect prompt caching in real-world LLM API providers. We detect global cache sharing across users in seven API providers, including OpenAI, resulting in potential privacy leakage about users' prompts. Timing variations due to prompt caching can also result in leakage of information about model architecture. Namely, we find evidence that OpenAI's embedding model is a decoder-only Transformer, which was previously not publicly known.
Scalable Fingerprinting of Large Language Models
Authors: Anshul Nasery, Jonathan Hayase, Creston Brooks, Peiyao Sheng, Himanshu Tyagi, Pramod Viswanath, Sewoong Oh
Date: 2025-02-11 00:00:00

Model fingerprinting has emerged as a powerful tool for model owners to identify their shared model given API access. However, to lower false discovery rate, fight fingerprint leakage, and defend against coalitions of model users attempting to bypass detection, we argue that {\em scalability} is critical, i.e., scaling up the number of fingerprints one can embed into a model. Hence, we pose scalability as a crucial requirement for fingerprinting schemes. We experiment with fingerprint design at a scale significantly larger than previously considered, and introduce a new method, dubbed Perinucleus sampling, to generate scalable, persistent, and harmless fingerprints. We demonstrate that this scheme can add 24,576 fingerprints to a Llama-3.1-8B model -- two orders of magnitude more than existing schemes -- without degrading the model's utility. Our inserted fingerprints persist even after supervised fine-tuning on standard post-training data. We further address security risks for fingerprinting, and theoretically and empirically show how a scalable fingerprinting scheme like ours can mitigate these risks.
Private Low-Rank Approximation for Covariance Matrices, Dyson Brownian Motion, and Eigenvalue-Gap Bounds for Gaussian Perturbations
Authors: Oren Mangoubi, Nisheeth K. Vishnoi
Date: 2025-02-11 00:00:00

We consider the problem of approximating a $d \times d$ covariance matrix $M$ with a rank-$k$ matrix under $(\varepsilon,\delta)$-differential privacy. We present and analyze a complex variant of the Gaussian mechanism and obtain upper bounds on the Frobenius norm of the difference between the matrix output by this mechanism and the best rank-$k$ approximation to $M$. Our analysis provides improvements over previous bounds, particularly when the spectrum of $M$ satisfies natural structural assumptions. The novel insight is to view the addition of Gaussian noise to a matrix as a continuous-time matrix Brownian motion. This viewpoint allows us to track the evolution of eigenvalues and eigenvectors of the matrix, which are governed by stochastic differential equations discovered by Dyson. These equations enable us to upper bound the Frobenius distance between the best rank-$k$ approximation of $M$ and that of a Gaussian perturbation of $M$ as an integral that involves inverse eigenvalue gaps of the stochastically evolving matrix, as opposed to a sum of perturbation bounds obtained via Davis-Kahan-type theorems. Subsequently, again using the Dyson Brownian motion viewpoint, we show that the eigenvalues of the matrix $M$ perturbed by Gaussian noise have large gaps with high probability. These results also contribute to the analysis of low-rank approximations under average-case perturbations, and to an understanding of eigenvalue gaps for random matrices, both of which may be of independent interest.
RoMA: Robust Malware Attribution via Byte-level Adversarial Training with Global Perturbations and Adversarial Consistency Regularization
Authors: Yuxia Sun, Huihong Chen, Jingcai Guo, Aoxiang Sun, Zhetao Li, Haolin Liu
Date: 2025-02-11 00:00:00
Tasks: Adversarial Robustness, Malware Detection

Attributing APT (Advanced Persistent Threat) malware to their respective groups is crucial for threat intelligence and cybersecurity. However, APT adversaries often conceal their identities, rendering attribution inherently adversarial. Existing machine learning-based attribution models, while effective, remain highly vulnerable to adversarial attacks. For example, the state-of-the-art byte-level model MalConv sees its accuracy drop from over 90% to below 2% under PGD (projected gradient descent) attacks. Existing gradient-based adversarial training techniques for malware detection or image processing were applied to malware attribution in this study, revealing that both robustness and training efficiency require significant improvement. To address this, we propose RoMA, a novel single-step adversarial training approach that integrates global perturbations to generate enhanced adversarial samples and employs adversarial consistency regularization to improve representation quality and resilience. A novel APT malware dataset named AMG18, with diverse samples and realistic class imbalances, is introduced for evaluation. Extensive experiments show that RoMA significantly outperforms seven competing methods in both adversarial robustness (e.g., achieving over 80% robust accuracy-more than twice that of the next-best method under PGD attacks) and training efficiency (e.g., more than twice as fast as the second-best method in terms of accuracy), while maintaining superior standard accuracy in non-adversarial scenarios.
AiRacleX: Automated Detection of Price Oracle Manipulations via LLM-Driven Knowledge Mining and Prompt Generation
Authors: Bo Gao, YuAn Wang, Qingsong Wei, Yong liu, Rick Siow Mong Goh, David Lo
Date: 2025-02-10 00:00:00

Decentralized finance (DeFi) applications depend on accurate price oracles to ensure secure transactions, yet these oracles are highly vulnerable to manipulation, enabling attackers to exploit smart contract vulnerabilities for unfair asset valuation and financial gain. Detecting such manipulations traditionally relies on the manual effort of experienced experts, presenting significant challenges. In this paper, we propose a novel LLM-driven framework that automates the detection of price oracle manipulations by leveraging the complementary strengths of different LLM models (LLMs). Our approach begins with domain-specific knowledge extraction, where an LLM model synthesizes precise insights about price oracle vulnerabilities from top-tier academic papers, eliminating the need for profound expertise from developers or auditors. This knowledge forms the foundation for a second LLM model to generate structured, context-aware chain of thought prompts, which guide a third LLM model in accurately identifying manipulation patterns in smart contracts. We validate the effectiveness of framework through experiments on 60 known vulnerabilities from 46 real-world DeFi attacks or projects spanning 2021 to 2023. The best performing combination of LLMs (Haiku-Haiku-4o-mini) identified by AiRacleX demonstrate a 2.58-times improvement in recall (0.667 vs 0.259) compared to the state-of-the-art tool GPTScan, while maintaining comparable precision. Furthermore, our framework demonstrates the feasibility of replacing commercial models with open-source alternatives, enhancing privacy and security for developers.
A Study on the Importance of Features in Detecting Advanced Persistent Threats Using Machine Learning
Authors: Ehsan Hallaji, Roozbeh Razavi-Far, Mehrdad Saif
Date: 2025-02-11 00:00:00
Tasks: feature selection

Advanced Persistent Threats (APTs) pose a significant security risk to organizations and industries. These attacks often lead to severe data breaches and compromise the system for a long time. Mitigating these sophisticated attacks is highly challenging due to the stealthy and persistent nature of APTs. Machine learning models are often employed to tackle this challenge by bringing automation and scalability to APT detection. Nevertheless, these intelligent methods are data-driven, and thus, highly affected by the quality and relevance of input data. This paper aims to analyze measurements considered when recording network traffic and conclude which features contribute more to detecting APT samples. To do this, we study the features associated with various APT cases and determine their importance using a machine learning framework. To ensure the generalization of our findings, several feature selection techniques are employed and paired with different classifiers to evaluate their effectiveness. Our findings provide insights into how APT detection can be enhanced in real-world scenarios.
SAFE: Self-Supervised Anomaly Detection Framework for Intrusion Detection
Authors: Elvin Li, Zhengli Shang, Onat Gungor, Tajana Rosing
Date: 2025-02-10 00:00:00
Tasks: Anomaly Detection, Intrusion Detection, Network Intrusion Detection, Self-Supervised Anomaly Detection, Self-Supervised Learning, Supervised Anomaly Detection

The proliferation of IoT devices has significantly increased network vulnerabilities, creating an urgent need for effective Intrusion Detection Systems (IDS). Machine Learning-based IDS (ML-IDS) offer advanced detection capabilities but rely on labeled attack data, which limits their ability to identify unknown threats. Self-Supervised Learning (SSL) presents a promising solution by using only normal data to detect patterns and anomalies. This paper introduces SAFE, a novel framework that transforms tabular network intrusion data into an image-like format, enabling Masked Autoencoders (MAEs) to learn robust representations of network behavior. The features extracted by the MAEs are then incorporated into a lightweight novelty detector, enhancing the effectiveness of anomaly detection. Experimental results demonstrate that SAFE outperforms the state-of-the-art anomaly detection method, Scale Learning-based Deep Anomaly Detection method (SLAD), by up to 26.2% and surpasses the state-of-the-art SSL-based network intrusion detection approach, Anomal-E, by up to 23.5% in F1-score.
LLMs in Software Security: A Survey of Vulnerability Detection Techniques and Insights
Authors: Ze Sheng, Zhicheng Chen, Shuning Gu, Heqing Huang, Guofei Gu, Jeff Huang
Date: 2025-02-10 00:00:00
Tasks: Data Integration, Vulnerability Detection

Large Language Models (LLMs) are emerging as transformative tools for software vulnerability detection, addressing critical challenges in the security domain. Traditional methods, such as static and dynamic analysis, often falter due to inefficiencies, high false positive rates, and the growing complexity of modern software systems. By leveraging their ability to analyze code structures, identify patterns, and generate repair sugges- tions, LLMs, exemplified by models like GPT, BERT, and CodeBERT, present a novel and scalable approach to mitigating vulnerabilities. This paper provides a detailed survey of LLMs in vulnerability detection. It examines key aspects, including model architectures, application methods, target languages, fine-tuning strategies, datasets, and evaluation metrics. We also analyze the scope of current research problems, highlighting the strengths and weaknesses of existing approaches. Further, we address challenges such as cross-language vulnerability detection, multimodal data integration, and repository-level analysis. Based on these findings, we propose solutions for issues like dataset scalability, model interpretability, and applications in low-resource scenarios. Our contributions are threefold: (1) a systematic review of how LLMs are applied in vulnerability detection; (2) an analysis of shared patterns and differences across studies, with a unified framework for understanding the field; and (3) a summary of key challenges and future research directions. This work provides valuable insights for advancing LLM-based vulnerability detection. We also maintain and regularly update latest selected paper on https://github.com/OwenSanzas/LLM-For-Vulnerability-Detection