OpenRaiser/Intern-Atlas huggingface dataset:
34 Examples of LLM Applications in Materials Science and Chemistry: Towards Automation, Assistants, Agents, and Accelerated Scientific Discovery
Venue: arXiv cs.LG 2025
Year: 2025

Large Language Models (LLMs) are reshaping many aspects of materials science and chemistry research, enabling advances in molecular property prediction, materials design, scientific automation, knowledge extraction, and more. Recent developments demonstrate that the latest class of models are able to integrate structured and unstructured data, assist in hypothesis generation, and streamline research workflows. To explore the frontier of LLM capabilities across the research lifecycle, we review applications of LLMs through 34 total projects developed during the second annual Large Language Model Hackathon for Applications in Materials Science and Chemistry, a global hybrid event. These projects spanned seven key research areas: (1) molecular and material property prediction, (2) molecular and material design, (3) automation and novel interfaces, (4) scientific communication and education, (5) research data management and automation, (6) hypothesis generation and evaluation, and (7) knowledge extraction and reasoning from the scientific literature. Collectively, these applications illustrate how LLMs serve as versatile predictive models, platforms for rapid prototyping of domain-specific tools, and much more. In particular, improvements in both open source and proprietary LLM performance through the addition of reasoning, additional training data, and new techniques have expanded effectiveness, particularly in low-data environments and interdisciplinary research. As LLMs continue to improve, their integration into scientific workflows presents both new opportunities and new challenges, requiring ongoing exploration, continued refinement, and further research to address reliability, interpretability, and reproducibility.
Teaching Models to Understand (but not Generate) High-risk Data
Venue: arXiv cs.CL 2025
Year: 2025

Language model developers typically filter out high-risk content -- such as toxic or copyrighted text -- from their pre-training data to prevent models from generating similar outputs. However, removing such data altogether limits models' ability to recognize and appropriately respond to harmful or sensitive content. In this paper, we introduce Selective Loss to Understand but Not Generate (SLUNG), a pre-training paradigm through which models learn to understand high-risk data without learning to generate it. Instead of uniformly applying the next-token prediction loss, SLUNG selectively avoids incentivizing the generation of high-risk tokens while ensuring they remain within the model's context window. As the model learns to predict low-risk tokens that follow high-risk ones, it is forced to understand the high-risk content. Through our experiments, we show that SLUNG consistently improves models' understanding of high-risk data (e.g., ability to recognize toxic content) without increasing its generation (e.g., toxicity of model responses). Overall, our SLUNG paradigm enables models to benefit from high-risk text that would otherwise be filtered out.
An Empirical Study on the Impact of Gender Diversity on Code Quality in AI Systems
Venue: arXiv cs.SE 2025
Year: 2025

The rapid advancement of AI systems necessitates high-quality, sustainable code to ensure reliability and mitigate risks such as bias and technical debt. However, the underrepresentation of women in software engineering raises concerns about homogeneity in AI development. Studying gender diversity in AI systems is crucial, as diverse perspectives are essential for improving system robustness, reducing bias, and enhancing overall code quality. While prior research has demonstrated the benefits of diversity in general software teams, its specific impact on the code quality of AI systems remains unexplored. This study addresses this gap by examining how gender diversity within AI teams influences project popularity, code quality, and individual contributions. Our study makes three key contributions. First, we analyzed the relationship between team diversity and repository popularity, revealing that diverse AI repositories not only differ significantly from non-diverse ones but also achieve higher popularity and greater community engagement. Second, we explored the effect of diversity on the overall code quality of AI systems and found that diverse repositories tend to have superior code quality compared to non-diverse ones. Finally, our analysis of individual contributions revealed that although female contributors contribute to a smaller proportion of the total code, their contributions demonstrate consistently higher quality than those of their male counterparts. These findings highlight the need to remove barriers to female participation in AI development, as greater diversity can improve the overall quality of AI systems.
Is AI currently capable of identifying wild oysters? A comparison of human annotators against the AI model, ODYSSEE
Venue: arXiv cs.AI 2025
Year: 2025

Oysters are ecologically and commercially important species that require frequent monitoring to track population demographics (e.g. abundance, growth, mortality). Current methods of monitoring oyster reefs often require destructive sampling methods and extensive manual effort. Therefore, they are suboptimal for small-scale or sensitive environments. A recent alternative, the ODYSSEE model, was developed to use deep learning techniques to identify live oysters using video or images taken in the field of oyster reefs to assess abundance. The validity of this model in identifying live oysters on a reef was compared to expert and non-expert annotators. In addition, we identified potential sources of prediction error. Although the model can make inferences significantly faster than expert and non-expert annotators (39.6 s, $2.34 \pm 0.61$ h, $4.50 \pm 1.46$ h, respectively), the model overpredicted the number of live oysters, achieving lower accuracy (63\%) in identifying live oysters compared to experts (74\%) and non-experts (75\%) alike. Image quality was an important factor in determining the accuracy of the model and the annotators. Better quality images improved human accuracy and worsened model accuracy. Although ODYSSEE was not sufficiently accurate, we anticipate that future training on higher-quality images, utilizing additional live imagery, and incorporating additional annotation training classes will greatly improve the model's predictive power based on the results of this analysis. Future research should address methods that improve the detection of living vs. dead oysters.
Adversarial Sample Generation for Anomaly Detection in Industrial Control Systems
Venue: arXiv cs.CR 2025
Year: 2025

Machine learning (ML)-based intrusion detection systems (IDS) are vulnerable to adversarial attacks. It is crucial for an IDS to learn to recognize adversarial examples before malicious entities exploit them. In this paper, we generated adversarial samples using the Jacobian Saliency Map Attack (JSMA). We validate the generalization and scalability of the adversarial samples to tackle a broad range of real attacks on Industrial Control Systems (ICS). We evaluated the impact by assessing multiple attacks generated using the proposed method. The model trained with adversarial samples detected attacks with 95% accuracy on real-world attack data not used during training. The study was conducted using an operational secure water treatment (SWaT) testbed.
Enhancing Glass Defect Detection with Diffusion Models: Addressing Imbalanced Datasets in Manufacturing Quality Control
Venue: arXiv cs.CV 2025
Year: 2025

Visual defect detection in industrial glass manufacturing remains a critical challenge due to the low frequency of defective products, leading to imbalanced datasets that limit the performance of deep learning models and computer vision systems. This paper presents a novel approach using Denoising Diffusion Probabilistic Models (DDPMs) to generate synthetic defective glass product images for data augmentation, effectively addressing class imbalance issues in manufacturing quality control and automated visual inspection. The methodology significantly enhances image classification performance of standard CNN architectures (ResNet50V2, EfficientNetB0, and MobileNetV2) in detecting anomalies by increasing the minority class representation. Experimental results demonstrate substantial improvements in key machine learning metrics, particularly in recall for defective samples across all tested deep neural network architectures while maintaining perfect precision on the validation set. The most dramatic improvement was observed in ResNet50V2's overall classification accuracy, which increased from 78\% to 93\% when trained with the augmented data. This work provides a scalable, cost-effective approach to enhancing automated defect detection in glass manufacturing that can potentially be extended to other industrial quality assurance systems and industries with similar class imbalance challenges.
Characterising Topic Familiarity and Query Specificity Using Eye-Tracking Data
Venue: arXiv cs.IR 2025
Year: 2025

Eye-tracking data has been shown to correlate with a user's knowledge level and query formulation behaviour. While previous work has focused primarily on eye gaze fixations for attention analysis, often requiring additional contextual information, our study investigates the memory-related cognitive dimension by relying solely on pupil dilation and gaze velocity to infer users' topic familiarity and query specificity without needing any contextual information. Using eye-tracking data collected via a lab user study (N=18), we achieved a Macro F1 score of 71.25% for predicting topic familiarity with a Gradient Boosting classifier, and a Macro F1 score of 60.54% with a k-nearest neighbours (KNN) classifier for query specificity. Furthermore, we developed a novel annotation guideline -- specifically tailored for question answering -- to manually classify queries as Specific or Non-specific. This study demonstrates the feasibility of eye-tracking to better understand topic familiarity and query specificity in search.
Edge Large AI Models: Collaborative Deployment and IoT Applications
Venue: arXiv cs.IT 2025
Year: 2025

Large artificial intelligence models (LAMs) emulate human-like problem-solving capabilities across diverse domains, modalities, and tasks. By leveraging the communication and computation resources of geographically distributed edge devices, edge LAMs enable real-time intelligent services at the network edge. Unlike conventional edge AI, which relies on small or moderate-sized models for direct feature-to-prediction mappings, edge LAMs leverage the intricate coordination of modular components to enable context-aware generative tasks and multi-modal inference. We shall propose a collaborative deployment framework for edge LAM by characterizing the LAM intelligent capabilities and limited edge network resources. Specifically, we propose a collaborative training framework over heterogeneous edge networks that adaptively decomposes LAMs according to computation resources, data modalities, and training objectives, reducing communication and computation overheads during the fine-tuning process. Furthermore, we introduce a microservice-based inference framework that virtualizes the functional modules of edge LAMs according to their architectural characteristics, thereby improving resource utilization and reducing inference latency. The developed edge LAM will provide actionable solutions to enable diversified Internet-of-Things (IoT) applications, facilitated by constructing mappings from diverse sensor data to token representations and fine-tuning based on domain knowledge.
An LLM-based Self-Evolving Security Framework for 6G Space-Air-Ground Integrated Networks
Venue: arXiv cs.CR 2025
Year: 2025

Recently emerged 6G space-air-ground integrated networks (SAGINs), which integrate satellites, aerial networks, and terrestrial communications, offer ubiquitous coverage for various mobile applications. However, the highly dynamic, open, and heterogeneous nature of SAGINs poses severe security issues. Forming a defense line of SAGINs suffers from two preliminary challenges: 1) accurately understanding massive unstructured multi-dimensional threat information to generate defense strategies against various malicious attacks, 2) rapidly adapting to potential unknown threats to yield more effective security strategies. To tackle the above two challenges, we propose a novel security framework for SAGINs based on Large Language Models (LLMs), which consists of two key ingredients LLM-6GNG and 6G-INST. Our proposed LLM-6GNG leverages refined chain-of-thought (CoT) reasoning and dynamic multi-agent mechanisms to analyze massive unstructured multi-dimensional threat data and generate comprehensive security strategies, thus addressing the first challenge. Our proposed 6G-INST relies on a novel self-evolving method to automatically update LLM-6GNG, enabling it to accommodate unknown threats under dynamic communication environments, thereby addressing the second challenge. Additionally, we prototype the proposed framework with ns-3, OpenAirInterface (OAI), and software-defined radio (SDR). Experiments on three benchmarks demonstrate the effectiveness of our framework. The results show that our framework produces highly accurate security strategies that remain robust against a variety of unknown attacks. We will release our code to contribute to the community.
InfoVids: Reimagining the Viewer Experience with Alternative Visualization-Presenter Relationships
Venue: arXiv cs.HC 2025
Year: 2025

Traditional data presentations typically separate the presenter and visualization into two separate spaces--the 3D world and a 2D screen--enforcing visualization-centric stories. To create a more human-centric viewing experience, we establish a more equitable relationship between the visualization and the presenter through our InfoVids. These infographics-inspired informational videos are crafted to redefine relationships between the presenter and visualizations. As we design InfoVids, we explore how the use of layout, form, and interactions affects the viewer experience. We compare InfoVids against their baseline 2D `slides' equivalents across 9 metrics with 30 participants and provide practical, long-term insights from an autobiographical perspective. Our mixed methods analyses reveal that this paradigm reduced viewer attention splitting, shifted the focus from the visualization to the presenter, and led to more interactive, natural, and engaging full-body data performances for viewers. Ultimately, InfoVids helped viewers re-imagine traditional dynamics between the presenter and visualizations.
Multiuser Communications Aided by Cross-Linked Movable Antenna Array: Architecture and Optimization
Venue: arXiv cs.IT 2025
Year: 2025

Movable antenna (MA) has been regarded as a promising technology to enhance wireless communication performance by enabling flexible antenna movement. However, the hardware cost of conventional MA systems scales with the number of movable elements due to the need for independently controllable driving components. To reduce hardware cost, we propose in this paper a novel architecture named cross-linked MA (CL-MA) array, which enables the collective movement of multiple antennas in both horizontal and vertical directions. To evaluate the performance benefits of the CL-MA array, we consider an uplink multiuser communication scenario. Specifically, we aim to minimize the total transmit power while satisfying a given minimum rate requirement for each user by jointly optimizing the horizontal and vertical antenna position vectors (APVs), the receive combining at the base station (BS), and the transmit power of users. A globally lower bound on the total transmit power is derived, with closed-form solutions for the APVs obtained under the condition of a single channel path for each user. For the more general case of multiple channel paths, we develop a low-complexity algorithm based on discrete antenna position optimization. Additionally, to further reduce antenna movement overhead, a statistical channel-based antenna position optimization approach is proposed, allowing for unchanged APVs over a long time period. Simulation results demonstrate that the proposed CL-MA schemes significantly outperform conventional fixed-position antenna (FPA) systems and closely approach the theoretical lower bound on the total transmit power. Compared to the instantaneous channel-based CL-MA optimization, the statistical channel-based approach incurs a slight performance loss but achieves significantly lower movement overhead, making it an appealing solution for practical wireless systems.
VLM Q-Learning: Aligning Vision-Language Models for Interactive Decision-Making
Venue: arXiv cs.LG 2025
Year: 2025

Recent research looks to harness the general knowledge and reasoning of large language models (LLMs) into agents that accomplish user-specified goals in interactive environments. Vision-language models (VLMs) extend LLMs to multi-modal data and provide agents with the visual reasoning necessary for new applications in areas such as computer automation. However, agent tasks emphasize skills where accessible open-weight VLMs lag behind their LLM equivalents. For example, VLMs are less capable of following an environment's strict output syntax requirements and are more focused on open-ended question answering. Overcoming these limitations requires supervised fine-tuning (SFT) on task-specific expert demonstrations. Our work approaches these challenges from an offline-to-online reinforcement learning (RL) perspective. RL lets us fine-tune VLMs to agent tasks while learning from the unsuccessful decisions of our own model or more capable (larger) models. We explore an off-policy RL solution that retains the stability and simplicity of the widely used SFT workflow while allowing our agent to self-improve and learn from low-quality datasets. We demonstrate this technique with two open-weight VLMs across three multi-modal agent domains.
CoGenAV: Versatile Audio-Visual Representation Learning via Contrastive-Generative Synchronization
Venue: arXiv cs.SD 2025
Year: 2025

The inherent synchronization between a speaker's lip movements, voice, and the underlying linguistic content offers a rich source of information for improving speech processing tasks, especially in challenging conditions where traditional audio-only systems falter. We introduce CoGenAV, a powerful and data-efficient model designed to learn versatile audio-visual representations applicable across a wide range of speech and audio-visual tasks. CoGenAV is trained by optimizing a dual objective derived from natural audio-visual synchrony, contrastive feature alignment and generative text prediction, using only 223 hours of labeled data from the LRS2 dataset. This contrastive-generative synchronization strategy effectively captures fundamental cross-modal correlations. We showcase the effectiveness and versatility of the learned CoGenAV representations on multiple benchmarks. When utilized for Audio-Visual Speech Recognition (AVSR) on LRS2, these representations contribute to achieving a state-of-the-art Word Error Rate (WER) of 1.27. They also enable strong performance in Visual Speech Recognition (VSR) with a WER of 20.5 on LRS2, and significantly improve performance in noisy environments by over 70%. Furthermore, CoGenAV representations benefit speech reconstruction tasks, boosting performance in Speech Enhancement and Separation, and achieve competitive results in audio-visual synchronization tasks like Active Speaker Detection (ASD). Our model will be open-sourced to facilitate further development and collaboration within both academia and industry.
Transformers for Learning on Noisy and Task-Level Manifolds: Approximation and Generalization Insights
Venue: arXiv cs.LG 2025
Year: 2025

Transformers serve as the foundational architecture for large language and video generation models, such as GPT, BERT, SORA and their successors. Empirical studies have demonstrated that real-world data and learning tasks exhibit low-dimensional structures, along with some noise or measurement error. The performance of transformers tends to depend on the intrinsic dimension of the data/tasks, though theoretical understandings remain largely unexplored for transformers. This work establishes a theoretical foundation by analyzing the performance of transformers for regression tasks involving noisy input data on a manifold. Specifically, the input data are in a tubular neighborhood of a manifold, while the ground truth function depends on the projection of the noisy data onto the manifold. We prove approximation and generalization errors which crucially depend on the intrinsic dimension of the manifold. Our results demonstrate that transformers can leverage low-complexity structures in learning task even when the input data are perturbed by high-dimensional noise. Our novel proof technique constructs representations of basic arithmetic operations by transformers, which may hold independent interest.
Dual-Domain Masked Image Modeling: A Self-Supervised Pretraining Strategy Using Spatial and Frequency Domain Masking for Hyperspectral Data
Venue: arXiv cs.CV 2025
Year: 2025

Hyperspectral images (HSIs) capture rich spectral signatures that reveal vital material properties, offering broad applicability across various domains. However, the scarcity of labeled HSI data limits the full potential of deep learning, especially for transformer-based architectures that require large-scale training. To address this constraint, we propose Spatial-Frequency Masked Image Modeling (SFMIM), a self-supervised pretraining strategy for hyperspectral data that utilizes the large portion of unlabeled data. Our method introduces a novel dual-domain masking mechanism that operates in both spatial and frequency domains. The input HSI cube is initially divided into non-overlapping patches along the spatial dimension, with each patch comprising the entire spectrum of its corresponding spatial location. In spatial masking, we randomly mask selected patches and train the model to reconstruct the masked inputs using the visible patches. Concurrently, in frequency masking, we remove portions of the frequency components of the input spectra and predict the missing frequencies. By learning to reconstruct these masked components, the transformer-based encoder captures higher-order spectral-spatial correlations. We evaluate our approach on three publicly available HSI classification benchmarks and demonstrate that it achieves state-of-the-art performance. Notably, our model shows rapid convergence during fine-tuning, highlighting the efficiency of our pretraining strategy.