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CLOUD: A Scalable and Physics-Informed Foundation Model for Crystal Representation Learning

arXiv.org Artificial Intelligence

The prediction of crystal properties is essential for understanding structure-property relationships and accelerating the discovery of functional materials. However, conventional approaches relying on experimental measurements or density functional theory (DFT) calculations are often resource-intensive, limiting their scalability. Machine learning (ML) models offer a promising alternative by learning complex structure-property relationships from data, enabling faster predictions. Yet, existing ML models often rely on labeled data, adopt representations that poorly capture essential structural characteristics, and lack integration with physical principles--factors that limit their generalizability and interpretability. Here, we introduce CLOUD (Crystal Language mOdel for Unified and Differentiable materials modeling), a transformer-based framework trained on a novel Symmetry-Consistent Ordered Parameter Encoding (SCOPE) that encodes crystal symmetry, Wyckoff positions, and composition in a compact, coordinate-free string representation. Pre-trained on over six million crystal structures, CLOUD is fine-tuned on multiple downstream tasks and achieves competitive performance in predicting a wide range of material properties, demonstrating strong scaling performance. Furthermore, as proof of concept of differentiable materials modeling, CLOUD is applied to predict the phonon internal energy and heat capacity, which integrates the Debye model to preserve thermodynamic consistency. The CLOUD-DEBYE framework enforces thermodynamic consistency and enables temperature-dependent property prediction without requiring additional data. These results demonstrate the potential of CLOUD as a scalable and physics-informed foundation model for crystalline materials, unifying symmetry-consistent representations with physically grounded learning for property prediction and materials discovery.


On the Performance of Cyber-Biomedical Features for Intrusion Detection in Healthcare 5.0

arXiv.org Artificial Intelligence

Healthcare 5.0 integrates Artificial Intelligence (AI), the Internet of Things (IoT), real-time monitoring, and human-centered design toward personalized medicine and predictive diagnostics. However, the increasing reliance on interconnected medical technologies exposes them to cyber threats. Meanwhile, current AI-driven cybersecurity models often neglect biomedical data, limiting their effectiveness and interpretability. This study addresses this gap by applying eXplainable AI (XAI) to a Healthcare 5.0 dataset that integrates network traffic and biomedical sensor data. Classification outputs indicate that XGBoost achieved 99% F1-score for benign and data alteration, and 81% for spoofing. Explainability findings reveal that network data play a dominant role in intrusion detection whereas biomedical features contributed to spoofing detection, with temperature reaching a Shapley values magnitude of 0.37.


Efficient Malware Detection with Optimized Learning on High-Dimensional Features

arXiv.org Artificial Intelligence

Malware detection using machine learning requires feature extraction from binary files, as models cannot process raw binaries directly. A common approach involves using LIEF for raw feature extraction and the EMBER vectorizer to generate 2381-dimensional feature vectors. However, the high dimensionality of these features introduces significant computational challenges. This study addresses these challenges by applying two dimensionality reduction techniques: XGBoost-based feature selection and Principal Component Analysis (PCA). We evaluate three reduced feature dimensions (128, 256, and 384), which correspond to approximately 5.4%, 10.8%, and 16.1% of the original 2381 features, across four models-XGBoost, LightGBM, Extra Trees, and Random Forest-using a unified training, validation, and testing split formed from the EMBER-2018, ERMDS, and BODMAS datasets. This approach ensures generalization and avoids dataset bias. Experimental results show that LightGBM trained on the 384-dimensional feature set after XGBoost feature selection achieves the highest accuracy of 97.52% on the unified dataset, providing an optimal balance between computational efficiency and detection performance. The best model, trained in 61 minutes using 30 GB of RAM and 19.5 GB of disk space, generalizes effectively to completely unseen datasets, maintaining 95.31% accuracy on TRITIUM and 93.98% accuracy on INFERNO. These findings present a scalable, compute-efficient approach for malware detection without compromising accuracy.


CF-VLM:CounterFactual Vision-Language Fine-tuning

arXiv.org Artificial Intelligence

Recent advances in vision-language models (VLMs) have greatly improved cross-modal semantic understanding, yet significant limitations remain in fine-grained discrimination and deep causal reasoning tasks. Existing VLMs often rely on superficial statistical correlations, lacking the ability to capture the underlying causal logic between visual and textual content. To address this, we propose CounterFactual Vision-Language Fine-tuning (CF-VLM), a novel framework that enhances the causal reasoning capabilities of VLMs through the targeted use of counterfactual samples. CF-VLM introduces three complementary training objectives: maintaining foundational cross-modal alignment, reinforcing the uniqueness and stability of factual scene representations against coherent counterfactuals, and sharpening the model's sensitivity to minimal but critical causal edits. Extensive experiments demonstrate that CF-VLM consistently outperforms strong baselines and state-of-the-art methods on compositional reasoning and generalization benchmarks. Furthermore, it shows promise in mitigating visual hallucinations, indicating improved factual consistency. Our CF-VLM provides a robust foundation for deploying VLMs in high-stakes, real-world scenarios requiring reliable reasoning and interpretability.


Improving Prediction Certainty Estimation for Reliable Early Exiting via Null Space Projection

arXiv.org Artificial Intelligence

Early exiting has demonstrated great potential in accelerating the inference of pre-trained language models (PLMs) by enabling easy samples to exit at shallow layers, eliminating the need for executing deeper layers. However, existing early exiting methods primarily rely on class-relevant logits to formulate their exiting signals for estimating prediction certainty, neglecting the detrimental influence of class-irrelevant information in the features on prediction certainty. This leads to an overestimation of prediction certainty, causing premature exiting of samples with incorrect early predictions. To remedy this, we define an NSP score to estimate prediction certainty by considering the proportion of class-irrelevant information in the features. On this basis, we propose a novel early exiting method based on the Certainty-Aware Probability (CAP) score, which integrates insights from both logits and the NSP score to enhance prediction certainty estimation, thus enabling more reliable exiting decisions. The experimental results on the GLUE benchmark show that our method can achieve an average speed-up ratio of 2.19x across all tasks with negligible performance degradation, surpassing the state-of-the-art (SOTA) ConsistentEE by 28%, yielding a better trade-off between task performance and inference efficiency. The code is available at https://github.com/He-Jianing/NSP.git.


TrumorGPT: Graph-Based Retrieval-Augmented Large Language Model for Fact-Checking

arXiv.org Artificial Intelligence

By effectively merging these two retrieval paradigms, the system would be capable of assembling a more comprehensive evidence base, thereby reducing the likelihood of missing pertinent details. Additionally, incorporating incremental graph update techniques would enable TrumorGPT to seamlessly integrate new medical studies and real-time health news without the need for extensive re-indexing or system downtime. This continuous update process is particularly crucial in the dynamic field of health, where the rapid emergence of new data can significantly impact the accuracy of fact-checking outcomes. In addition to efficient updating, implementing a dual-level retrieval strategy can further enhance contextual reasoning. Under this strategy, an initial coarse-grained retrieval would rapidly identify broad thematic and relational contexts, while a subsequent fine-grained search would extract specific factual details. This layered retrieval approach not only ensures that both high-level and granular information is captured but also supports more robust multi-hop reasoning by effectively bridging the gap between abstract concepts and concrete facts. Thus, these enhancements would bolster the fact-checking framework of TrumorGPT, striking an optimal balance between precision, efficiency, and comprehensive reasoning.


Novel Multicolumn Kernel Extreme Learning Machine for Food Detection via Optimal Features from CNN

arXiv.org Artificial Intelligence

Automatic food detection is an emerging topic of interest due to its wide array of applications ranging from detecting food images on social media platforms to filtering non-food photos from the users in dietary assessment apps. Recently, during the COVID-19 pandemic, it has facilitated enforcing an eating ban by automatically detecting eating activities from cameras in public places. Therefore, to tackle the challenge of recognizing food images with high accuracy, we proposed the idea of a hybrid framework for extracting and selecting optimal features from an efficient neural network. There on, a nonlinear classifier is employed to discriminate between linearly inseparable feature vectors with great precision. In line with this idea, our method extracts features from MobileNetV3, selects an optimal subset of attributes by using Shapley Additive ex-Planations (SHAP) values, and exploits kernel extreme learning machine (KELM) due to its nonlinear decision boundary and good generalization ability. However, KELM suffers from the'curse of dimensionality problem' for large datasets due to the complex computation of kernel matrix with large numbers of hidden nodes. We solved this problem by proposing a novel multicolumn kernel extreme learning machine (MCK-ELM) which exploited the k-d tree algorithm to divide data into N subsets and trains separate KELM on each subset of data. Then, the method incorporates KELM classifiers into parallel structures and selects the top k nearest subsets during testing by using the k-d tree search for classifying input instead of the whole network. Experimental results showed the superiority of our method on an integrated set of measures while solving the problem of'curse of dimensionality in KELM for large datasets. Keywords: Multicolumn, Kernel Extreme Learning Machine, MobileNet, Food Detection, Explainable AI, SHAP 1. Introduction Automatic detection of food images applications includes visual-based dietary assessment and detecting eating activities from wearable camera photos. The visual-based dietary assessment method reduces the burden of manually collecting the food data by helping users in refreshing their memory using the food pictures of the previous dietary intake. Filtering of non-food images from users is an essential step in these mHealth apps to ensure relevant images are analyzed.


A Modular Taxonomy for Hate Speech Definitions and Its Impact on Zero-Shot LLM Classification Performance

arXiv.org Artificial Intelligence

Detecting harmful content is a crucial task in the landscape of NLP applications for Social Good, with hate speech being one of its most dangerous forms. But what do we mean by hate speech, how can we define it, and how does prompting different definitions of hate speech affect model performance? The contribution of this work is twofold. At the theoretical level, we address the ambiguity surrounding hate speech by collecting and analyzing existing definitions from the literature. We organize these definitions into a taxonomy of 14 Conceptual Elements-building blocks that capture different aspects of hate speech definitions, such as references to the target of hate (individual or groups) or of the potential consequences of it. At the experimental level, we employ the collection of definitions in a systematic zero-shot evaluation of three LLMs, on three hate speech datasets representing different types of data (synthetic, human-in-the-loop, and real-world). We find that choosing different definitions, i.e., definitions with a different degree of specificity in terms of encoded elements, impacts model performance, but this effect is not consistent across all architectures.


Leveraging neural network interatomic potentials for a foundation model of chemistry

arXiv.org Artificial Intelligence

Large-scale foundation models, including neural network interatomic potentials (NIPs) in computational materials science, have demonstrated significant potential. However, despite their success in accelerating atomistic simulations, NIPs face challenges in directly predicting electronic properties and often require coupling to higher-scale models or extensive simulations for macroscopic properties. Machine learning (ML) offers alternatives for structure-to-property mapping but faces trade-offs: feature-based methods often lack generalizability, while deep neural networks require significant data and computational power. To address these trade-offs, we introduce HackNIP, a two-stage pipeline that leverages pretrained NIPs. This method first extracts fixed-length feature vectors (embeddings) from NIP foundation models and then uses these embeddings to train shallow ML models for downstream structure-to-property predictions. This study investigates whether such a hybridization approach, by ``hacking" the NIP, can outperform end-to-end deep neural networks, determines the dataset size at which this transfer learning approach surpasses direct fine-tuning of the NIP, and identifies which NIP embedding depths yield the most informative features. HackNIP is benchmarked on Matbench, evaluated for data efficiency, and tested on diverse tasks including \textit{ab initio}, experimental, and molecular properties. We also analyze how embedding depth impacts performance. This work demonstrates a hybridization strategy to overcome ML trade-offs in materials science, aiming to democratize high-performance predictive modeling.


Bias vs Bias -- Dawn of Justice: A Fair Fight in Recommendation Systems

arXiv.org Artificial Intelligence

Recommendation systems play a crucial role in our daily lives by impacting user experience across various domains, including e-commerce, job advertisements, entertainment, etc. Given the vital role of such systems in our lives, practitioners must ensure they do not produce unfair and imbalanced recommendations. Previous work addressing bias in recommendations overlooked bias in certain item categories, potentially leaving some biases unaddressed. Additionally, most previous work on fair re-ranking focused on binary-sensitive attributes. In this paper, we address these issues by proposing a fairness-aware re-ranking approach that helps mitigate bias in different categories of items. This re-ranking approach leverages existing biases to correct disparities in recommendations across various demographic groups. We show how our approach can mitigate bias on multiple sensitive attributes, including gender, age, and occupation. We experimented on three real-world datasets to evaluate the effectiveness of our re-ranking scheme in mitigating bias in recommendations. Our results show how this approach helps mitigate social bias with little to no degradation in performance.