OpenRaiser/Intern-Atlas huggingface dataset:
Interpretable Deep Learning for Polar Mechanistic Reaction Prediction
Venue: arXiv cs.LG 2025
Year: 2025

Accurately predicting chemical reactions is essential for driving innovation in synthetic chemistry, with broad applications in medicine, manufacturing, and agriculture. At the same time, reaction prediction is a complex problem which can be both time-consuming and resource-intensive for chemists to solve. Deep learning methods offer an appealing solution by enabling high-throughput reaction prediction. However, many existing models are trained on the US Patent Office dataset and treat reactions as overall transformations: mapping reactants directly to products with limited interpretability or mechanistic insight. To address this, we introduce PMechRP (Polar Mechanistic Reaction Predictor), a system that trains machine learning models on the PMechDB dataset, which represents reactions as polar elementary steps that capture electron flow and mechanistic detail. To further expand model coverage and improve generalization, we augment PMechDB with a diverse set of combinatorially generated reactions. We train and compare a range of machine learning models, including transformer-based, graph-based, and two-step siamese architectures. Our best-performing approach was a hybrid model, which combines a 5-ensemble of Chemformer models with a two-step Siamese framework to leverage the accuracy of transformer architectures, while filtering away "alchemical" products using the two-step network predictions. For evaluation, we use a test split of the PMechDB dataset and additionally curate a human benchmark dataset consisting of complete mechanistic pathways extracted from an organic chemistry textbook. Our hybrid model achieves a top-10 accuracy of 94.9% on the PMechDB test set and a target recovery rate of 84.9% on the pathway dataset.
A Framework for Testing and Adapting REST APIs as LLM Tools
Venue: arXiv cs.SE 2025
Year: 2025

Large Language Models (LLMs) are increasingly used to build autonomous agents that perform complex tasks with external tools, often exposed through APIs in enterprise systems. Direct use of these APIs is difficult due to the complex input schema and verbose responses. Current benchmarks overlook these challenges, leaving a gap in assessing API readiness for agent-driven automation. We present a testing framework that systematically evaluates enterprise APIs when wrapped as Python tools for LLM-based agents. The framework generates data-aware test cases, translates them into natural language instructions, and evaluates whether agents can correctly invoke the tool, handle their inputs, and process its responses. We apply the framework to generate over 2400 test cases across different domains and develop a taxonomy of common errors, including input misinterpretation, output failures, and schema mismatches. We further classify errors to support debugging and tool refinement. Our framework provides a systematic approach to enabling enterprise APIs as reliable tools for agent-based applications.
State-Aware IoT Scheduling Using Deep Q-Networks and Edge-Based Coordination
Venue: arXiv cs.NI 2025
Year: 2025

This paper addresses the challenge of energy efficiency management faced by intelligent IoT devices in complex application environments. A novel optimization method is proposed, combining Deep Q-Network (DQN) with an edge collaboration mechanism. The method builds a state-action-reward interaction model and introduces edge nodes as intermediaries for state aggregation and policy scheduling. This enables dynamic resource coordination and task allocation among multiple devices. During the modeling process, device status, task load, and network resources are jointly incorporated into the state space. The DQN is used to approximate and learn the optimal scheduling strategy. To enhance the model's ability to perceive inter-device relationships, a collaborative graph structure is introduced to model the multi-device environment and assist in decision optimization. Experiments are conducted using real-world IoT data collected from the FastBee platform. Several comparative and validation tests are performed, including energy efficiency comparisons across different scheduling strategies, robustness analysis under varying task loads, and evaluation of state dimension impacts on policy convergence speed. The results show that the proposed method outperforms existing baseline approaches in terms of average energy consumption, processing latency, and resource utilization. This confirms its effectiveness and practicality in intelligent IoT scenarios.
A Comprehensive Survey in LLM(-Agent) Full Stack Safety: Data, Training and Deployment
Venue: arXiv cs.CR 2025
Year: 2025

The remarkable success of Large Language Models (LLMs) has illuminated a promising pathway toward achieving Artificial General Intelligence for both academic and industrial communities, owing to their unprecedented performance across various applications. As LLMs continue to gain prominence in both research and commercial domains, their security and safety implications have become a growing concern, not only for researchers and corporations but also for every nation. Currently, existing surveys on LLM safety primarily focus on specific stages of the LLM lifecycle, e.g., deployment phase or fine-tuning phase, lacking a comprehensive understanding of the entire "lifechain" of LLMs. To address this gap, this paper introduces, for the first time, the concept of "full-stack" safety to systematically consider safety issues throughout the entire process of LLM training, deployment, and eventual commercialization. Compared to the off-the-shelf LLM safety surveys, our work demonstrates several distinctive advantages: (I) Comprehensive Perspective. We define the complete LLM lifecycle as encompassing data preparation, pre-training, post-training, deployment and final commercialization. To our knowledge, this represents the first safety survey to encompass the entire lifecycle of LLMs. (II) Extensive Literature Support. Our research is grounded in an exhaustive review of over 800+ papers, ensuring comprehensive coverage and systematic organization of security issues within a more holistic understanding. (III) Unique Insights. Through systematic literature analysis, we have developed reliable roadmaps and perspectives for each chapter. Our work identifies promising research directions, including safety in data generation, alignment techniques, model editing, and LLM-based agent systems. These insights provide valuable guidance for researchers pursuing future work in this field.
Exploring Next Token Prediction in Theory of Mind (ToM) Tasks: Comparative Experiments with GPT-2 and LLaMA-2 AI Models
Venue: arXiv cs.CL 2025
Year: 2025

Language models have made significant progress in generating coherent text and predicting next tokens based on input prompts. This study compares the next-token prediction performance of two well-known models: OpenAI's GPT-2 and Meta's Llama-2-7b-chat-hf on Theory of Mind (ToM) tasks. To evaluate their capabilities, we built a dataset from 10 short stories sourced from the Explore ToM Dataset. We enhanced these stories by programmatically inserting additional sentences (infills) using GPT-4, creating variations that introduce different levels of contextual complexity. This setup enables analysis of how increasing context affects model performance. We tested both models under four temperature settings (0.01, 0.5, 1.0, 2.0) and evaluated their ability to predict the next token across three reasoning levels. Zero-order reasoning involves tracking the state, either current (ground truth) or past (memory). First-order reasoning concerns understanding another's mental state (e.g., "Does Anne know the apple is salted?"). Second-order reasoning adds recursion (e.g., "Does Anne think that Charles knows the apple is salted?"). Our results show that adding more infill sentences slightly reduces prediction accuracy, as added context increases complexity and ambiguity. Llama-2 consistently outperforms GPT-2 in prediction accuracy, especially at lower temperatures, demonstrating greater confidence in selecting the most probable token. As reasoning complexity rises, model responses diverge more. Notably, GPT-2 and Llama-2 display greater variability in predictions during first- and second-order reasoning tasks. These findings illustrate how model architecture, temperature, and contextual complexity influence next-token prediction, contributing to a better understanding of the strengths and limitations of current language models.
HS-Mamba: Full-Field Interaction Multi-Groups Mamba for Hyperspectral Image Classification
Venue: arXiv cs.CV 2025
Year: 2025

Hyperspectral image (HSI) classification has been one of the hot topics in remote sensing fields. Recently, the Mamba architecture based on selective state-space models (S6) has demonstrated great advantages in long sequence modeling. However, the unique properties of hyperspectral data, such as high dimensionality and feature inlining, pose challenges to the application of Mamba to HSI classification. To compensate for these shortcomings, we propose an full-field interaction multi-groups Mamba framework (HS-Mamba), which adopts a strategy different from pixel-patch based or whole-image based, but combines the advantages of both. The patches cut from the whole image are sent to multi-groups Mamba, combined with positional information to perceive local inline features in the spatial and spectral domains, and the whole image is sent to a lightweight attention module to enhance the global feature representation ability. Specifically, HS-Mamba consists of a dual-channel spatial-spectral encoder (DCSS-encoder) module and a lightweight global inline attention (LGI-Att) branch. The DCSS-encoder module uses multiple groups of Mamba to decouple and model the local features of dual-channel sequences with non-overlapping patches. The LGI-Att branch uses a lightweight compressed and extended attention module to perceive the global features of the spatial and spectral domains of the unsegmented whole image. By fusing local and global features, high-precision classification of hyperspectral images is achieved. Extensive experiments demonstrate the superiority of the proposed HS-Mamba, outperforming state-of-the-art methods on four benchmark HSI datasets.
RadioDiff-$k^2$: Helmholtz Equation Informed Generative Diffusion Model for Multi-Path Aware Radio Map Construction
Venue: arXiv cs.LG 2025
Year: 2025

In this paper, we propose a novel physics-informed generative learning approach, named RadioDiff-$k^2$, for accurate and efficient multipath-aware radio map (RM) construction. As future wireless communication evolves towards environment-aware paradigms, the accurate construction of RMs becomes crucial yet highly challenging. Conventional electromagnetic (EM)-based methods, such as full-wave solvers and ray-tracing approaches, exhibit substantial computational overhead and limited adaptability to dynamic scenarios. Although existing neural network (NN) approaches have efficient inferencing speed, they lack sufficient consideration of the underlying physics of EM wave propagation, limiting their effectiveness in accurately modeling critical EM singularities induced by complex multipath environments. To address these fundamental limitations, we propose a novel physics-inspired RM construction method guided explicitly by the Helmholtz equation, which inherently governs EM wave propagation. Specifically, based on the analysis of partial differential equations (PDEs), we theoretically establish a direct correspondence between EM singularities, which correspond to the critical spatial features influencing wireless propagation, and regions defined by negative wave numbers in the Helmholtz equation. We then design an innovative dual diffusion model (DM)-based large artificial intelligence framework comprising one DM dedicated to accurately inferring EM singularities and another DM responsible for reconstructing the complete RM using these singularities along with environmental contextual information. Experimental results demonstrate that the proposed RadioDiff-$k^2$ framework achieves state-of-the-art (SOTA) performance in both image-level RM construction and localization tasks, while maintaining inference latency within a few hundred milliseconds.
FaceInsight: A Multimodal Large Language Model for Face Perception
Venue: arXiv cs.CV 2025
Year: 2025

Recent advances in multimodal large language models (MLLMs) have demonstrated strong capabilities in understanding general visual content. However, these general-domain MLLMs perform poorly in face perception tasks, often producing inaccurate or misleading responses to face-specific queries. To address this gap, we propose FaceInsight, the versatile face perception MLLM that provides fine-grained facial information. Our approach introduces visual-textual alignment of facial knowledge to model both uncertain dependencies and deterministic relationships among facial information, mitigating the limitations of language-driven reasoning. Additionally, we incorporate face segmentation maps as an auxiliary perceptual modality, enriching the visual input with localized structural cues to enhance semantic understanding. Comprehensive experiments and analyses across three face perception tasks demonstrate that FaceInsight consistently outperforms nine compared MLLMs under both training-free and fine-tuned settings.
Cequel: Cost-Effective Querying of Large Language Models for Text Clustering
Venue: arXiv cs.CL 2025
Year: 2025

Text clustering aims to automatically partition a collection of documents into coherent groups based on their linguistic features. In the literature, this task is formulated either as metric clustering over pre-trained text embeddings or as graph clustering based on pairwise similarities derived from an oracle, e.g., a large machine learning model. Recent advances in large language models (LLMs) have significantly improved this field by providing high-quality contextualized embeddings and accurate semantic similarity estimates. However, leveraging LLMs at scale introduces substantial computational and financial costs due to the large number of required API queries or inference calls. To address this issue, we propose Cequel, a cost-effective framework that achieves accurate text clustering under a limited budget of LLM queries. At its core, Cequel constructs must-link and cannot-link constraints by selectively querying LLMs on informative text pairs or triplets, identified via our proposed algorithms, EdgeLLM and TriangleLLM. These constraints are then utilized in a weighted constrained clustering algorithm to form high-quality clusters. Specifically, EdgeLLM and TriangleLLM employ carefully designed greedy selection strategies and prompting techniques to identify and extract informative constraints efficiently. Experiments on multiple benchmark datasets demonstrate that Cequel consistently outperforms existing methods in unsupervised text clustering under the same query budget.
An XAI-based Analysis of Shortcut Learning in Neural Networks
Venue: arXiv cs.LG 2025
Year: 2025

Machine learning models tend to learn spurious features - features that strongly correlate with target labels but are not causal. Existing approaches to mitigate models' dependence on spurious features work in some cases, but fail in others. In this paper, we systematically analyze how and where neural networks encode spurious correlations. We introduce the neuron spurious score, an XAI-based diagnostic measure to quantify a neuron's dependence on spurious features. We analyze both convolutional neural networks (CNNs) and vision transformers (ViTs) using architecture-specific methods. Our results show that spurious features are partially disentangled, but the degree of disentanglement varies across model architectures. Furthermore, we find that the assumptions behind existing mitigation methods are incomplete. Our results lay the groundwork for the development of novel methods to mitigate spurious correlations and make AI models safer to use in practice.
Distributed Compression for Computation and Bounds on the Optimal Rate
Venue: arXiv cs.IT 2025
Year: 2025

We address the problem of distributed computation of arbitrary functions of two correlated sources $X_1$ and $X_2$, residing in two distributed source nodes, respectively. We exploit the structure of a computation task by coding source characteristic graphs (and multiple instances using the $n$-fold OR product of this graph with itself). For regular graphs and general graphs, we establish bounds on the optimal rate -- characterized by the chromatic entropy for the $n$-fold graph products -- that allows a receiver for asymptotically lossless computation of arbitrary functions over finite fields. For the special class of cycle graphs (i.e., $2$-regular graphs), we establish an exact characterization of chromatic numbers and derive bounds on the required rates. Next, focusing on the more general class of $d$-regular graphs, we establish connections between $d$-regular graphs and expansion rates for $n$-fold graph powers using graph spectra. Finally, for general graphs, we leverage the Gershgorin Circle Theorem (GCT) to provide a characterization of the spectra, which allows us to build new bounds on the optimal rate. Our codes leverage the spectra of the computation and provide a graph expansion-based characterization to efficiently/succinctly capture the computation structure, providing new insights into the problem of distributed computation of arbitrary functions.
Implementing Rational Choice Functions with LLMs and Measuring their Alignment with User Preferences
Venue: arXiv cs.AI 2025
Year: 2025

As large language models (LLMs) become integral to intelligent user interfaces (IUIs), their role as decision-making agents raises critical concerns about alignment. Although extensive research has addressed issues such as factuality, bias, and toxicity, comparatively little attention has been paid to measuring alignment to preferences, i.e., the relative desirability of different alternatives, a concept used in decision making, economics, and social choice theory. However, a reliable decision-making agent makes choices that align well with user preferences. In this paper, we generalize existing methods that exploit LLMs for ranking alternative outcomes by addressing alignment with the broader and more flexible concept of user preferences, which includes both strict preferences and indifference among alternatives. To this end, we put forward design principles for using LLMs to implement rational choice functions, and provide the necessary tools to measure preference satisfaction. We demonstrate the applicability of our approach through an empirical study in a practical application of an IUI in the automotive domain.
Riemannian Neural Geodesic Interpolant
Venue: arXiv cs.LG 2025
Year: 2025

Stochastic interpolants are efficient generative models that bridge two arbitrary probability density functions in finite time, enabling flexible generation from the source to the target distribution or vice versa. These models are primarily developed in Euclidean space, and are therefore limited in their application to many distribution learning problems defined on Riemannian manifolds in real-world scenarios. In this work, we introduce the Riemannian Neural Geodesic Interpolant (RNGI) model, which interpolates between two probability densities on a Riemannian manifold along the stochastic geodesics, and then samples from one endpoint as the final state using the continuous flow originating from the other endpoint. We prove that the temporal marginal density of RNGI solves a transport equation on the Riemannian manifold. After training the model's the neural velocity and score fields, we propose the Embedding Stochastic Differential Equation (E-SDE) algorithm for stochastic sampling of RNGI. E-SDE significantly improves the sampling quality by reducing the accumulated error caused by the excessive intrinsic discretization of Riemannian Brownian motion in the classical Geodesic Random Walk (GRW) algorithm. We also provide theoretical bounds on the generative bias measured in terms of KL-divergence. Finally, we demonstrate the effectiveness of the proposed RNGI and E-SDE through experiments conducted on both collected and synthetic distributions on S2 and SO(3).
RRC Signaling Storm Detection in O-RAN
Venue: arXiv cs.CR 2025
Year: 2025

The Open Radio Access Network (O-RAN) marks a significant shift in the mobile network industry. By transforming a traditionally vertically integrated architecture into an open, data-driven one, O-RAN promises to enhance operational flexibility and drive innovation. In this paper, we harness O-RAN's openness to address one critical threat to 5G availability: signaling storms caused by abuse of the Radio Resource Control (RRC) protocol. Such attacks occur when a flood of RRC messages from one or multiple User Equipments (UEs) deplete resources at a 5G base station (gNB), leading to service degradation. We provide a reference implementation of an RRC signaling storm attack, using the OpenAirInterface (OAI) platform to evaluate its impact on a gNB. We supplement the experimental results with a theoretical model to extend the findings for different load conditions. To mitigate RRC signaling storms, we develop a threshold-based detection technique that relies on RRC layer features to distinguish between malicious activity and legitimate high network load conditions. Leveraging O-RAN capabilities, our detection method is deployed as an external Application (xApp). Performance evaluation shows attacks can be detected within 90ms, providing a mitigation window of 60ms before gNB unavailability, with an overhead of 1.2% and 0% CPU and memory consumption, respectively.
GADS: A Super Lightweight Model for Head Pose Estimation
Venue: arXiv cs.CV 2025
Year: 2025

In human-computer interaction, head pose estimation profoundly influences application functionality. Although utilizing facial landmarks is valuable for this purpose, existing landmark-based methods prioritize precision over simplicity and model size, limiting their deployment on edge devices and in compute-poor environments. To bridge this gap, we propose \textbf{Grouped Attention Deep Sets (GADS)}, a novel architecture based on the Deep Set framework. By grouping landmarks into regions and employing small Deep Set layers, we reduce computational complexity. Our multihead attention mechanism extracts and combines inter-group information, resulting in a model that is $7.5\times$ smaller and executes $25\times$ faster than the current lightest state-of-the-art model. Notably, our method achieves an impressive reduction, being $4321\times$ smaller than the best-performing model. We introduce vanilla GADS and Hybrid-GADS (landmarks + RGB) and evaluate our models on three benchmark datasets -- AFLW2000, BIWI, and 300W-LP. We envision our architecture as a robust baseline for resource-constrained head pose estimation methods.