OpenRaiser/Intern-Atlas huggingface dataset:
Beyond Affinity: A Benchmark of 1D, 2D, and 3D Methods Reveals Critical Trade-offs in Structure-Based Drug Design
Venue: arXiv cs.LG 2026
Year: 2026

Currently, the field of structure-based drug design is dominated by three main types of algorithms: search-based algorithms, deep generative models, and reinforcement learning. While existing works have typically focused on comparing models within a single algorithmic category, cross-algorithm comparisons remain scarce. In this paper, to fill the gap, we establish a benchmark to evaluate the performance of fifteen models across these different algorithmic foundations by assessing the pharmaceutical properties of the generated molecules and their docking affinities and poses with specified target proteins. We highlight the unique advantages of each algorithmic approach and offer recommendations for the design of future SBDD models. We emphasize that 1D/2D ligand-centric drug design methods can be used in SBDD by treating the docking function as a black-box oracle, which is typically neglected. Our evaluation reveals distinct patterns across model categories. 3D structure-based models excel in binding affinities but show inconsistencies in chemical validity and pose quality. 1D models demonstrate reliable performance in standard molecular metrics but rarely achieve optimal binding affinities. 2D models offer balanced performance, maintaining high chemical validity while achieving moderate binding scores. Through detailed analysis across multiple protein targets, we identify key improvement areas for each model category, providing insights for researchers to combine strengths of different approaches while addressing their limitations. All the code that are used for benchmarking is available in https://github.com/zkysfls/2025-sbdd-benchmark
Guardrails for trust, safety, and ethical development and deployment of Large Language Models (LLM)
Venue: arXiv cs.CR 2026
Year: 2026

The AI era has ushered in Large Language Models (LLM) to the technological forefront, which has been much of the talk in 2023, and is likely to remain as such for many years to come. LLMs are the AI models that are the power house behind generative AI applications such as ChatGPT. These AI models, fueled by vast amounts of data and computational prowess, have unlocked remarkable capabilities, from human-like text generation to assisting with natural language understanding (NLU) tasks. They have quickly become the foundation upon which countless applications and software services are being built, or at least being augmented with. However, as with any groundbreaking innovations, the rise of LLMs brings forth critical safety, privacy, and ethical concerns. These models are found to have a propensity to leak private information, produce false information, and can be coerced into generating content that can be used for nefarious purposes by bad actors, or even by regular users unknowingly. Implementing safeguards and guardrailing techniques is imperative for applications to ensure that the content generated by LLMs are safe, secure, and ethical. Thus, frameworks to deploy mechanisms that prevent misuse of these models via application implementations is imperative. In this study, wepropose a Flexible Adaptive Sequencing mechanism with trust and safety modules, that can be used to implement safety guardrails for the development and deployment of LLMs.
Predicting Tail-Risk Escalation in IDS Alert Time Series
Venue: arXiv cs.CR 2026
Year: 2026

Network defenders face a steady stream of attacks, observed as raw Intrusion Detection System (IDS) alerts. The sheer volume of alerts demands prioritization, typically based on high-level risk classifications. This work expands the scope of risk measurement by examining alerts not only through their technical characteristics but also by examining and classifying their temporal patterns. One critical issue in responding to intrusion alerts is determining whether an alert is part of an escalating attack pattern or an opportunistic scan. To identify the former, we apply extreme-regime forecasting methods from financial modeling to IDS data. Extreme-regime forecasting is designed to identify likely future high-impact events or significant shifts in system behavior. Using these methods, we examine attack patterns by computing per-minute alert intensity, volatility, and a short-term momentum measure derived from weighted moving averages. We evaluate the efficacy of a supervised learning model for forecasting future escalation patterns using these derived features. The trained model identifies future high-intensity attacks and demonstrates strong predictive performance, achieving approximately 91\% accuracy, 89\% recall, and 98\% precision. Our contributions provide a temporal measurement framework for identifying future high-intensity attacks and demonstrate the presence of predictive early-warning signals within the temporal structure of IDS alert streams. We describe our methods in sufficient detail to enable reproduction using other IDS datasets. In addition, we make the trained models openly available to support further research. Finally, we introduce an interpretable visualization that enables defenders to generate early predictive warnings of elevated volumetric arrival risk.
Gradient Structure Estimation under Label-Only Oracles via Spectral Sensitivity
Venue: arXiv cs.LG 2026
Year: 2026

Hard-label black-box settings, where only top-1 predicted labels are observable, pose a fundamentally constrained yet practically important feedback model for understanding model behavior. A central challenge in this regime is whether meaningful gradient information can be recovered from such discrete responses. In this work, we develop a unified theoretical perspective showing that a wide range of existing sign-flipping hard-label attacks can be interpreted as implicitly approximating the sign of the true loss gradient. This observation reframes hard-label attacks from heuristic search procedures into instances of gradient sign recovery under extremely limited feedback. Motivated by this first-principles understanding, we propose a new attack framework that combines a zero-query frequency-domain initialization with a Pattern-Driven Optimization (PDO) strategy. We establish theoretical guarantees demonstrating that, under mild assumptions, our initialization achieves higher expected cosine similarity to the true gradient sign compared to random baselines, while the proposed PDO procedure attains substantially lower query complexity than existing structured search approaches. We empirically validate our framework through extensive experiments on CIFAR-10, ImageNet, and ObjectNet, covering standard and adversarially trained models, commercial APIs, and CLIP-based models. The results show that our method consistently surpasses SOTA hard-label attacks in both attack success rate and query efficiency, particularly in low-query regimes. Beyond image classification, our approach generalizes effectively to corrupted data, biomedical datasets, and dense prediction tasks. Notably, it also successfully circumvents Blacklight, a SOTA stateful defense, resulting in a $0\%$ detection rate. Our code will be released publicly soon at https://github.com/csjunjun/DPAttack.git.
Optimising Cylindrical Algebraic Coverings for use in SMT by Solving a Set Covering Problem with Reasons
Venue: arXiv cs.DS 2026
Year: 2026

The Conflict-Driven Cylindrical Algebraic Covering algorithm has proven well suited for performing theory validation checks in the satisfiability modulo theories paradigm for non-linear real arithmetic. CDCAC repurposes the theory underpinning classical cylindrical algebraic decomposition for SMT solving and is implemented in the SMT solvers cvc5 and SMT-RAT, as well as the computer algebra system Maple. It was previously observed that when using cylindrical algebraic decomposition for an SMT theory call, the output can be optimised by solving a single set covering problem instance that minimises the conflict clause. In this paper we consider the corresponding optimisation for CDCAC and observe that CDCAC naturally gives rise to multiple such optimisations within a single call. Each time a covering is generalised in one dimension, the resulting cell in the next dimension is labelled with theory constraints that cannot be satisfied together. We seek the smallest subset of constraints whose union covers all labels from the cells in the current covering. We call this optimisation problem a set covering problem with reasons. To simplify this problem, we introduce a data reduction step that generalises Beasley reduction for the classical set covering problem and show that this step alone solves many of the instances arising from SMT-LIB benchmarks. We then propose an exact solver based on linear programming to efficiently solve the remaining cases. Integrating these techniques into CDCAC has the potential to significantly improve SMT solver performance for non-linear real arithmetic problems.
Uma Prova de Conceito para a Verificação Formal de Contratos Inteligentes
Venue: arXiv cs.CR 2026
Year: 2026

Smart contracts are tools with self-execution capabilities that provide enhanced security compared to traditional contracts; however, their immutability makes post-deployment fault correction extremely complex, highlighting the need for a verification layer prior to this stage. Although formalisms such as Contract Language (CL) enable logical analyses, they prove limited in attributing responsibilities within complex multilateral scenarios. This work presents a proof of concept using the Relativized Contract Language (RCL) and the RECALL tool for the specification and verification of a purchase and sale contract involving multiple agents. The study demonstrates the tool's capability to detect normative conflicts during the modeling phase. After correcting logical inconsistencies, the contract was translated into Solidity and functionally validated within the Remix IDE environment, confirming that prior formal verification is fundamental to ensuring the reliability and security of the final code.
SPIRIT: A Design Framework To Support Technology Interventions for Spiritual Care Within and Beyond the Clinic
Venue: arXiv cs.HC 2026
Year: 2026

Despite its importance for well-being, spiritual care remains under-explored in HCI, while the adoption of technology in clinical spiritual care lags behind other healthcare fields. Prior work derived a definition of "spiritual support" through co-design workshops with stakeholders in online health communities. This paper contributes: (1) a revision of that definition through member checking with professional spiritual care providers (SCPs); (2) a novel design framework -- SPIRIT -- which can help to expand models of delivery for spiritual care using digital technologies. Through re-analysis of previous data and new interviews with SCPs, we identify three prerequisites for meaningful spiritual care: openness to care, safe space, and the ability to discern and articulate spiritual needs. We also propose six design dimensions: loving presence, meaning-making, appropriate degree of technology use, location, degree of relational closeness, and temporality. We discuss how SPIRIT offers guidance for designing impactful digital spiritual care intervention systems within and beyond clinical settings.
Diffusion Large Language Models for Black-Box Optimization
Venue: arXiv cs.CE 2026
Year: 2026

Offline black-box optimization (BBO) aims to find optimal designs based solely on an offline dataset of designs and their labels. Such scenarios frequently arise in domains like DNA sequence design and robotics, where only a few labeled data points are available. Traditional methods typically rely on task-specific proxy or generative models, overlooking the in-context learning capabilities of pre-trained large language models (LLMs). Recent efforts have adapted autoregressive LLMs to BBO by framing task descriptions and offline datasets as natural language prompts, enabling direct design generation. However, these designs often contain bidirectional dependencies, which left-to-right models struggle to capture. In this paper, we explore diffusion LLMs for BBO, leveraging their bidirectional modeling and iterative refinement capabilities. This motivates our in-context denoising module: we condition the diffusion LLM on the task description and the offline dataset, both formatted in natural language, and prompt it to denoise masked designs into improved candidates. To guide the generation toward high-performing designs, we introduce masked diffusion tree search, which casts the denoising process as a step-wise Monte Carlo Tree Search that dynamically balances exploration and exploitation. Each node represents a partially masked design, each denoising step is an action, and candidates are evaluated via expected improvement under a Gaussian Process trained on the offline dataset. Our method, dLLM, achieves state-of-the-art results in few-shot settings on design-bench.
Trust Me on This: A User Study of Trustworthiness for RAG Responses
Venue: arXiv cs.IR 2026
Year: 2026

The integration of generative AI into information access systems often presents users with synthesized answers that lack transparency. This study investigates how different types of explanations can influence user trust in responses from retrieval-augmented generation systems. We conducted a controlled, two-stage user study where participants chose the more trustworthy response from a pair-one objectively higher quality than the other-both with and without one of three explanation types: (1) source attribution, (2) factual grounding, and (3) information coverage. Our results show that while explanations significantly guide users toward selecting higher quality responses, trust is not dictated by objective quality alone: Users' judgments are also heavily influenced by response clarity, actionability, and their own prior knowledge.
XD-MAP: Cross-Modal Domain Adaptation using Semantic Parametric Mapping
Venue: arXiv cs.CV 2026
Year: 2026

Until open-world foundation models match the performance of specialized approaches, the effectiveness of deep learning models remains heavily dependent on dataset availability. Training data must align not only with the target object categories but also with the sensor characteristics and modalities. To bridge the gap between available datasets and deployment domains, domain adaptation strategies are widely used. In this work, we propose a novel approach to transferring sensor-specific knowledge from an image dataset to LiDAR, an entirely different sensing domain. Our method XD-MAP leverages detections from a neural network on camera images to create a semantic parametric map. The map elements are modeled to produce pseudo labels in the target domain without any manual annotation effort. Unlike previous domain transfer approaches, our method does not require direct overlap between sensors and enables extending the angular perception range from a front-view camera to a full 360 view. On our large-scale road feature dataset, XD-MAP outperforms single shot baseline approaches by +19.5 mIoU for 2D semantic segmentation, +19.5 PQth for 2D panoptic segmentation, and +32.3 mIoU in 3D semantic segmentation. The results demonstrate the effectiveness of our approach achieving strong performance on LiDAR data without any manual labeling.
AI Agents vs. Human Investigators: Balancing Automation, Security, and Expertise in Cyber Forensic Analysis
Venue: arXiv cs.CR 2026
Year: 2026

In an era where cyber threats are rapidly evolving, the reliability of cyber forensic analysis has become increasingly critical for effective digital investigations and cybersecurity responses. AI agents are being adopted across digital forensic practices due to their ability to automate processes such as anomaly detection, evidence classification, and behavioral pattern recognition, significantly enhancing scalability and reducing investigation timelines. However, the characteristics that make AI indispensable also introduce notable risks. AI systems, often trained on biased or incomplete datasets, can produce misleading results, including false positives and false negatives, thereby jeopardizing the integrity of forensic investigations. This study presents a meticulous comparative analysis of the effectiveness of the most used AI agent, ChatGPT, and human forensic investigators in the realm of cyber forensic analysis. Our research reveals critical limitations within AI-driven approaches, demonstrating scenarios in which sophisticated or novel cyber threats remain undetected due to the rigid pattern-based nature of AI systems. Conversely, our analysis highlights the crucial role that human forensic investigators play in mitigating these risks. Through adaptive decision-making, ethical reasoning, and contextual understanding, human investigators effectively identify subtle anomalies and threats that may evade automated detection systems. To reinforce our findings, we conducted comprehensive reliability testing of forensic techniques using multiple cyber threat scenarios. These tests confirmed that while AI agents significantly improve the efficiency of routine analyses, human oversight remains crucial in ensuring accuracy and comprehensiveness of the results.
SCSimulator: An Exploratory Visual Analytics Framework for Partner Selection in Supply Chains through LLM-driven Multi-Agent Simulation
Venue: arXiv cs.HC 2026
Year: 2026

Supply chains (SCs), complex networks spanning from raw material acquisition to product delivery, with enterprises as interconnected nodes, play a pivotal role in organizational success. However, optimizing SCs remains challenging, particularly in partner selection, a key bottleneck shaped by competitive and cooperative dynamics. This challenge constitutes a multi-objective dynamic game requiring a synergistic integration of Multi-Criteria Decision-Making and Game Theory. Traditional approaches, grounded in mathematical simplifications and managerial heuristics, fail to capture real-world intricacies and risk introducing subjective biases. Multi-agent simulation offers promise, but prior research has largely relied on fixed, uniform agent logic, limiting practical applicability. Recent advances in LLMs create opportunities to represent complex SC requirements and hybrid game logic. However, challenges persist in modeling dynamic SC relationships, ensuring interpretability, and balancing agent autonomy with expert control. We present SCSimulator, a visual analytics framework that integrates LLM-driven MAS with human-in-the-loop collaboration for SC partner selection. It simulates SC evolution via adaptive network structures and enterprise behaviors, which are visualized via interpretable interfaces. By combining CoT reasoning with XAI techniques, it generates multi-faceted, transparent explanations of decision trade-offs. Users can iteratively adjust simulation settings to explore outcomes aligned with their expectations and strategic priorities. Developed through iterative co-design with SC experts and industry managers, SCSimulator serves as a proof-of-concept, offering methodological contributions and practical insights for future research on SC decision-making and interactive AI-driven analytics. Usage scenarios and a user study demonstrate the system's effectiveness and usability.
Breaking the accuracy-resource dilemma: a lightweight adaptive video inference enhancement
Venue: arXiv cs.CV 2026
Year: 2026

Existing video inference (VI) enhancement methods typically aim to improve performance by scaling up model sizes and employing sophisticated network architectures. While these approaches demonstrated state-of-the-art performance, they often overlooked the trade-off of resource efficiency and inference effectiveness, leading to inefficient resource utilization and suboptimal inference performance. To address this problem, a fuzzy controller (FC-r) is developed based on key system parameters and inference-related metrics. Guided by the FC-r, a VI enhancement framework is proposed, where the spatiotemporal correlation of targets across adjacent video frames is leveraged. Given the real-time resource conditions of the target device, the framework can dynamically switch between models of varying scales during VI. Experimental results demonstrate that the proposed method effectively achieves a balance between resource utilization and inference performance.
From Volumes to Slices: Computationally Efficient Contrastive Learning for Sequential Abdominal CT Analysis
Venue: arXiv cs.CV 2026
Year: 2026

The requirement for expert annotations limits the effectiveness of deep learning for medical image analysis. Although 3D self-supervised methods like volume contrast learning (VoCo) are powerful and partially address the labeling scarcity issue, their high computational cost and memory consumption are barriers. We propose 2D-VoCo, an efficient adaptation of the VoCo framework for slice-level self-supervised pre-training that learns spatial-semantic features from unlabeled 2D CT slices via contrastive learning. The pre-trained CNN backbone is then integrated into a CNN-LSTM architecture to classify multi-organ injuries. In the RSNA 2023 Abdominal Trauma dataset, 2D-VoCo pre-training significantly improves mAP, precision, recall, and RSNA score over training from scratch. Our framework provides a practical method to reduce the dependency on labeled data and enhance model performance in clinical CT analysis. We release the code for reproducibility. https://github.com/tkz05/2D-VoCo-CT-Classifier
LFS: Learnable Frame Selector for Event-Aware and Temporally Diverse Video Captioning
Venue: arXiv cs.CV 2026
Year: 2026

Video captioning models convert frames into visual tokens and generate descriptions with large language models (LLMs). Since encoding all frames is prohibitively expensive, uniform sampling is the default choice, but it enforces equal temporal coverage while ignoring the uneven events distribution. This motivates a Learnable Frame Selector (LFS) that selects temporally diverse and event-relevant frames. LFS explicitly models temporal importance to balance temporal diversity and event relevance, and employs a stratified strategy to ensure temporal coverage while avoiding clustering. Crucially, LFS leverages caption feedback from frozen video-LLMs to learn frame selection that directly optimizes downstream caption quality. Additionally, we identify the gap between existing benchmark and human's cognition. Thus, we introduce ICH-CC built from carefully designed questions by annotators that reflect human-consistent understanding of video. Experiments indicate that LFS consistently improves detailed video captioning across two representative community benchmarks and ICH-CC, achieving up to 2.0% gains on VDC and over 4% gains on ICH-CC. Moreover, we observe that enhanced captions with LFS leads to improved performance on video question answering. Overall, LFS provides an effective and easy-to-integrate solution for detailed video captioning.