OpenRaiser/Intern-Atlas huggingface dataset:
SubDyve: Subgraph-Driven Dynamic Propagation for Virtual Screening Enhancement Controlling False Positive
Venue: arXiv cs.LG 2025
Year: 2025

Virtual screening (VS) aims to identify bioactive compounds from vast chemical libraries, but remains difficult in low-label regimes where only a few actives are known. Existing methods largely rely on general-purpose molecular fingerprints and overlook class-discriminative substructures critical to bioactivity. Moreover, they consider molecules independently, limiting effectiveness in low-label regimes. We introduce SubDyve, a network-based VS framework that constructs a subgraph-aware similarity network and propagates activity signals from a small known actives. When few active compounds are available, SubDyve performs iterative seed refinement, incrementally promoting new candidates based on local false discovery rate. This strategy expands the seed set with promising candidates while controlling false positives from topological bias and overexpansion. We evaluate SubDyve on ten DUD-E targets under zero-shot conditions and on the CDK7 target with a 10-million-compound ZINC dataset. SubDyve consistently outperforms existing fingerprint or embedding-based approaches, achieving margins of up to +34.0 on the BEDROC and +24.6 on the EF1% metric.
SecureFixAgent: A Hybrid LLM Agent for Automated Python Static Vulnerability Repair
Venue: arXiv cs.CR 2025
Year: 2025

Modern software development pipelines face growing challenges in securing large codebases with extensive dependencies. Static analysis tools like Bandit are effective at vulnerability detection but suffer from high false positives and lack repair capabilities. Large Language Models (LLMs), in contrast, can suggest fixes but often hallucinate changes and lack self-validation. We present SecureFixAgent, a hybrid repair framework integrating Bandit with lightweight local LLMs (<8B parameters) in an iterative detect-repair-validate loop. To improve precision, we apply parameter-efficient LoRA-based fine-tuning on a diverse, curated dataset spanning multiple Python project domains, mitigating dataset bias and reducing unnecessary edits. SecureFixAgent uses Bandit for detection, the LLM for candidate fixes with explanations, and Bandit re-validation for verification, all executed locally to preserve privacy and reduce cloud reliance. Experiments show SecureFixAgent reduces false positives by 10.8% over static analysis, improves fix accuracy by 13.51%, and lowers false positives by 5.46% compared to pre-trained LLMs, typically converging within three iterations. Beyond metrics, developer studies rate explanation quality 4.5/5, highlighting its value for human trust and adoption. By combining verifiable security improvements with transparent rationale in a resource-efficient local framework, SecureFixAgent advances trustworthy, automated vulnerability remediation for modern pipelines.
Stabilizing Information Flow Entropy: Regularization for Safe and Interpretable Autonomous Driving Perception
Venue: arXiv cs.LG 2025
Year: 2025

Deep perception networks in autonomous driving traditionally rely on data-intensive training regimes and post-hoc anomaly detection, often disregarding fundamental information-theoretic constraints governing stable information processing. We reconceptualize deep neural encoders as hierarchical communication chains that incrementally compress raw sensory inputs into task-relevant latent features. Within this framework, we establish two theoretically justified design principles for robust perception: (D1) smooth variation of mutual information between consecutive layers, and (D2) monotonic decay of latent entropy with network depth. Our analysis shows that, under realistic architectural assumptions, particularly blocks comprising repeated layers of similar capacity, enforcing smooth information flow (D1) naturally encourages entropy decay (D2), thus ensuring stable compression. Guided by these insights, we propose Eloss, a novel entropy-based regularizer designed as a lightweight, plug-and-play training objective. Rather than marginal accuracy improvements, this approach represents a conceptual shift: it unifies information-theoretic stability with standard perception tasks, enabling explicit, principled detection of anomalous sensor inputs through entropy deviations. Experimental validation on large-scale 3D object detection benchmarks (KITTI and nuScenes) demonstrates that incorporating Eloss consistently achieves competitive or improved accuracy while dramatically enhancing sensitivity to anomalies, amplifying distribution-shift signals by up to two orders of magnitude. This stable information-compression perspective not only improves interpretability but also establishes a solid theoretical foundation for safer, more robust autonomous driving perception systems.
Language Modeling with Learned Meta-Tokens
Venue: arXiv cs.CL 2025
Year: 2025

While modern Transformer-based language models (LMs) have achieved major success in multi-task generalization, they often struggle to capture long-range dependencies within their context window. This work introduces a novel approach using meta-tokens, special tokens injected during pre-training, along with a dedicated meta-attention mechanism to guide LMs to use these tokens. We pre-train a language model with a modified GPT-2 architecture equipped with meta-attention in addition to causal multi-head attention, and study the impact of these tokens on a suite of synthetic tasks. We find that data-efficient language model pre-training on fewer than 100B tokens utilizing meta-tokens and our meta-attention mechanism achieves strong performance on these tasks after fine-tuning. We suggest that these gains arise due to the meta-tokens sharpening the positional encoding. This enables them to operate as trainable, content-based landmarks, implicitly compressing preceding context and "caching" it in the meta-token. At inference-time, the meta-token points to relevant context, facilitating length generalization up to 2$\times$ its context window, even after extension with YaRN. We provide further evidence of these behaviors by visualizing model internals to study the residual stream, and assessing the compression quality by information-theoretic analysis on the rate-distortion tradeoff. Our findings suggest that pre-training LMs with meta-tokens offers a simple, data-efficient method to enhance long-context language modeling performance, while introducing new insights into the nature of their behavior towards length generalization.
What's Not on the Plate? Rethinking Food Computing through Indigenous Indian Datasets
Venue: arXiv cs.CY 2025
Year: 2025

This paper presents a multimodal dataset of 1,000 indigenous recipes from remote regions of India, collected through a participatory model involving first-time digital workers from rural areas. The project covers ten endangered language communities in six states. Documented using a dedicated mobile app, the data set includes text, images, and audio, capturing traditional food practices along with their ecological and cultural contexts. This initiative addresses gaps in food computing, such as the lack of culturally inclusive, multimodal, and community-authored data. By documenting food as it is practiced rather than prescribed, this work advances inclusive, ethical, and scalable approaches to AI-driven food systems and opens new directions in cultural AI, public health, and sustainable agriculture.
Test-Time Learning and Inference-Time Deliberation for Efficiency-First Offline Reinforcement Learning in Care Coordination and Population Health Management
Venue: arXiv cs.CY 2025
Year: 2025

Care coordination and population health management programs serve large Medicaid and safety-net populations and must be auditable, efficient, and adaptable. While clinical risk for outreach modalities is typically low, time and opportunity costs differ substantially across text, phone, video, and in-person visits. We propose a lightweight offline reinforcement learning (RL) approach that augments trained policies with (i) test-time learning via local neighborhood calibration, and (ii) inference-time deliberation via a small Q-ensemble that incorporates predictive uncertainty and time/effort cost. The method exposes transparent dials for neighborhood size and uncertainty/cost penalties and preserves an auditable training pipeline. Evaluated on a de-identified operational dataset, TTL+ITD achieves stable value estimates with predictable efficiency trade-offs and subgroup auditing.
To Unpack or Not to Unpack: Living with Packers to Enable Dynamic Analysis of Android Apps
Venue: arXiv cs.CR 2025
Year: 2025

Android apps have become a valuable target for app modifiers and imitators due to its popularity and being trusted with highly sensitive data. Packers, on the other hand, protect apps from tampering with various anti-analysis techniques embedded in the app. Meanwhile, packers also conceal certain behavior potentially against the interest of the users, aside from being abused by malware for stealth. Security practitioners typically try to capture undesired behavior at runtime with hooking (e.g., Frida) or debugging techniques, which are heavily affected by packers. Unpackers have been the community's continuous effort to address this, but due to the emerging commercial packers, our study shows that none of the unpackers remain effective, and they are unfit for this purpose as unpacked apps can no longer run. We first perform a large-scale prevalence analysis of Android packers with a real-world dataset of 12,341 apps, the first of its kind, to find out what percentage of Android apps are actually packed and to what extent dynamic analysis is hindered. We then propose Purifire, an evasion engine to bypass packers' anti-analysis techniques and enable dynamic analysis on packed apps without unpacking them. Purifire is based on eBPF, a low-level kernel feature, which provides observability and invisibility to userspace apps to enforce defined evasion rules while staying low-profile. Our evaluation shows that Purifire is able to bypass packers' anti-analysis checks and more importantly, for previous research works suffering from packers, we observe a significant improvement (e.g., a much higher number of detected items such as device fingerprints).
QUINTA: Reflexive Sensibility For Responsible AI Research and Data-Driven Processes
Venue: arXiv cs.SI 2025
Year: 2025

As the field of artificial intelligence (AI) and machine learning (ML) continues to prioritize fairness and the concern for historically marginalized communities, the importance of intersectionality in AI research has gained significant recognition. However, few studies provide practical guidance on how researchers can effectively incorporate intersectionality into critical praxis. In response, this paper presents a comprehensive framework grounded in critical reflexivity as intersectional praxis. Operationalizing intersectionality within the AI/DS (Artificial Intelligence/Data Science) pipeline, Quantitative Intersectional Data (QUINTA) is introduced as a methodological paradigm that challenges conventional and superficial research habits, particularly in data-centric processes, to identify and mitigate negative impacts such as the inadvertent marginalization caused by these practices. The framework centers researcher reflexivity to call attention to the AI researchers' power in creating and analyzing AI/DS artifacts through data-centric approaches. To illustrate the effectiveness of QUINTA, we provide a reflexive AI/DS researcher demonstration utilizing the \#metoo movement as a case study. Note: This paper was accepted as a poster presentation at Equity and Access in Algorithms, Mechanisms, and Optimization (EAAMO) Conference in 2023.
RephQA: Evaluating Readability of Large Language Models in Public Health Question Answering
Venue: arXiv cs.CL 2025
Year: 2025

Large Language Models (LLMs) hold promise in addressing complex medical problems. However, while most prior studies focus on improving accuracy and reasoning abilities, a significant bottleneck in developing effective healthcare agents lies in the readability of LLM-generated responses, specifically, their ability to answer public health problems clearly and simply to people without medical backgrounds. In this work, we introduce RephQA, a benchmark for evaluating the readability of LLMs in public health question answering (QA). It contains 533 expert-reviewed QA pairs from 27 sources across 13 topics, and includes a proxy multiple-choice task to assess informativeness, along with two readability metrics: Flesch-Kincaid grade level and professional score. Evaluation of 25 LLMs reveals that most fail to meet readability standards, highlighting a gap between reasoning and effective communication. To address this, we explore four readability-enhancing strategies-standard prompting, chain-of-thought prompting, Group Relative Policy Optimization (GRPO), and a token-adapted variant. Token-adapted GRPO achieves the best results, advancing the development of more practical and user-friendly public health agents. These results represent a step toward building more practical agents for public health.
Enhancing Financial RAG with Agentic AI and Multi-HyDE: A Novel Approach to Knowledge Retrieval and Hallucination Reduction
Venue: arXiv cs.IR 2025
Year: 2025

Accurate and reliable knowledge retrieval is vital for financial question-answering, where continually updated data sources and complex, high-stakes contexts demand precision. Traditional retrieval systems rely on a single database and retriever, but financial applications require more sophisticated approaches to handle intricate regulatory filings, market analyses, and extensive multi-year reports. We introduce a framework for financial Retrieval Augmented Generation (RAG) that leverages agentic AI and the Multi-HyDE system, an approach that generates multiple, nonequivalent queries to boost the effectiveness and coverage of retrieval from large, structured financial corpora. Our pipeline is optimized for token efficiency and multi-step financial reasoning, and we demonstrate that their combination improves accuracy by 11.2% and reduces hallucinations by 15%. Our method is evaluated on standard financial QA benchmarks, showing that integrating domain-specific retrieval mechanisms such as Multi-HyDE with robust toolsets, including keyword and table-based retrieval, significantly enhances both the accuracy and reliability of answers. This research not only delivers a modular, adaptable retrieval framework for finance but also highlights the importance of structured agent workflows and multi-perspective retrieval for trustworthy deployment of AI in high-stakes financial applications.
B5GRoam: A Zero Trust Framework for Secure and Efficient On-Chain B5G Roaming
Venue: arXiv cs.CR 2025
Year: 2025

Roaming settlement in 5G and beyond networks demands secure, efficient, and trustworthy mechanisms for billing reconciliation between mobile operators. While blockchain promises decentralization and auditability, existing solutions suffer from critical limitations-namely, data privacy risks, assumptions of mutual trust, and scalability bottlenecks. To address these challenges, we present B5GRoam, a novel on-chain and zero-trust framework for secure, privacy-preserving, and scalable roaming settlements. B5GRoam introduces a cryptographically verifiable call detail record (CDR) submission protocol, enabling smart contracts to authenticate usage claims without exposing sensitive data. To preserve privacy, we integrate non-interactive zero-knowledge proofs (zkSNARKs) that allow on-chain verification of roaming activity without revealing user or network details. To meet the high-throughput demands of 5G environments, B5GRoam leverages Layer 2 zk-Rollups, significantly reducing gas costs while maintaining the security guarantees of Layer 1. Experimental results demonstrate a throughput of over 7,200 tx/s with strong privacy and substantial cost savings. By eliminating intermediaries and enhancing verifiability, B5GRoam offers a practical and secure foundation for decentralized roaming in future mobile networks.
Evaluating Behavioral Alignment in Conflict Dialogue: A Multi-Dimensional Comparison of LLM Agents and Humans
Venue: arXiv cs.CL 2025
Year: 2025

Large Language Models (LLMs) are increasingly deployed in socially complex, interaction-driven tasks, yet their ability to mirror human behavior in emotionally and strategically complex contexts remains underexplored. This study assesses the behavioral alignment of personality-prompted LLMs in adversarial dispute resolution by simulating multi-turn conflict dialogues that incorporate negotiation. Each LLM is guided by a matched Five-Factor personality profile to control for individual variation and enhance realism. We evaluate alignment across three dimensions: linguistic style, emotional expression (e.g., anger dynamics), and strategic behavior. GPT-4.1 achieves the closest alignment with humans in linguistic style and emotional dynamics, while Claude-3.7-Sonnet best reflects strategic behavior. Nonetheless, substantial alignment gaps persist. Our findings establish a benchmark for alignment between LLMs and humans in socially complex interactions, underscoring both the promise and the limitations of personality conditioning in dialogue modeling.
GRID: Graph-based Reasoning for Intervention and Discovery in Built Environments
Venue: arXiv cs.LG 2025
Year: 2025

Manual HVAC fault diagnosis in commercial buildings takes 8-12 hours per incident and achieves only 60 percent diagnostic accuracy, reflecting analytics that stop at correlation instead of causation. To close this gap, we present GRID (Graph-based Reasoning for Intervention and Discovery), a three-stage causal discovery pipeline that combines constraint-based search, neural structural equation modeling, and language model priors to recover directed acyclic graphs from building sensor data. Across six benchmarks: synthetic rooms, EnergyPlus simulation, the ASHRAE Great Energy Predictor III dataset, and a live office testbed, GRID achieves F1 scores ranging from 0.65 to 1.00, with exact recovery (F1 = 1.00) in three controlled environments (Base, Hidden, Physical) and strong performance on real-world data (F1 = 0.89 on ASHRAE, 0.86 in noisy conditions). The method outperforms ten baseline approaches across all evaluation scenarios. Intervention scheduling achieves low operational impact in most scenarios (cost <= 0.026) while reducing risk metrics compared to baseline approaches. The framework integrates constraint-based methods, neural architectures, and domain-specific language model prompts to address the observational-causal gap in building analytics.
Dynamic Objects Relocalization in Changing Environments with Flow Matching
Venue: arXiv cs.RO 2025
Year: 2025

Task and motion planning are long-standing challenges in robotics, especially when robots have to deal with dynamic environments exhibiting long-term dynamics, such as households or warehouses. In these environments, long-term dynamics mostly stem from human activities, since previously detected objects can be moved or removed from the scene. This adds the necessity to find such objects again before completing the designed task, increasing the risk of failure due to missed relocalizations. However, in these settings, the nature of such human-object interactions is often overlooked, despite being governed by common habits and repetitive patterns. Our conjecture is that these cues can be exploited to recover the most likely objects' positions in the scene, helping to address the problem of unknown relocalization in changing environments. To this end we propose FlowMaps, a model based on Flow Matching that is able to infer multimodal object locations over space and time. Our results present statistical evidence to support our hypotheses, opening the way to more complex applications of our approach. The code is publically available at https://github.com/Fra-Tsuna/flowmaps
VORTEX: Aligning Task Utility and Human Preferences through LLM-Guided Reward Shaping
Venue: arXiv cs.AI 2025
Year: 2025

In social impact optimization, AI decision systems often rely on solvers that optimize well-calibrated mathematical objectives. However, these solvers cannot directly accommodate evolving human preferences, typically expressed in natural language rather than formal constraints. Recent approaches address this by using large language models (LLMs) to generate new reward functions from preference descriptions. While flexible, they risk sacrificing the system's core utility guarantees. In this paper, we propose \texttt{VORTEX}, a language-guided reward shaping framework that preserves established optimization goals while adaptively incorporating human feedback. By formalizing the problem as multi-objective optimization, we use LLMs to iteratively generate shaping rewards based on verbal reinforcement and text-gradient prompt updates. This allows stakeholders to steer decision behavior via natural language without modifying solvers or specifying trade-off weights. We provide theoretical guarantees that \texttt{VORTEX} converges to Pareto-optimal trade-offs between utility and preference satisfaction. Empirical results in real-world allocation tasks demonstrate that \texttt{VORTEX} outperforms baselines in satisfying human-aligned coverage goals while maintaining high task performance. This work introduces a practical and theoretically grounded paradigm for human-AI collaborative optimization guided by natural language.
WarpSpeed: A High-Performance Library for Concurrent GPU Hash Tables
Venue: arXiv cs.DC 2025
Year: 2025

GPU hash tables are increasingly used to accelerate data processing, but their limited functionality restricts adoption in large-scale data processing applications. Current limitations include incomplete concurrency support and missing compound operations such as upserts. This paper presents WarpSpeed, a library of high-performance concurrent GPU hash tables with a unified benchmarking framework for performance analysis. WarpSpeed implements eight state-of-the-art Nvidia GPU hash table designs and provides a rich API designed for modern GPU applications. Our evaluation uses diverse benchmarks to assess both correctness and scalability, and we demonstrate real-world impact by integrating these hash tables into three downstream applications. We propose several optimization techniques to reduce concurrency overhead, including fingerprint-based metadata to minimize cache line probes and specialized Nvidia GPU instructions for lock-free queries. Our findings provide new insights into concurrent GPU hash table design and offer practical guidance for developing efficient, scalable data structures on modern GPUs.