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01.
arXiv (quant-ph) 2026-06-16

Twisted (co)homology of non-orientable Weyl semimetals

arXiv:2511.22303v3 Announce Type: replace-cross Abstract: The quasi-particle excitations in Weyl semimetals, known as Weyl fermions, are usually forced to emerge in charge-conjugate pairs by the Nielsen–Ninomiya theorem. When the Brillouin zone is non-orientable, this constraint is replaced by a $\mathbb{Z}_2$ charge cancellation, as a result of the chirality becoming ill-defined on such manifolds; this results in configurations with seemingly non-zero total chirality. Here, we set out to explain this behaviour from a purely topological perspective, and provide a classification of non-orientable Weyl semimetal topology in terms of exact sequences of twisted (co)homology groups. This leads to several discoveries of direct physical importance: in particular, we recover the $\mathbb{Z}_2$ charge cancellation in a coordinate-independent way, allowing meaningful limits to be set on its physical interpretation. A detailed discussion is provided on a specific Klein bottle-like topology induced by a momentum-space glide symmetry, including a full review of the insulating and semimetallic invariants of the system and a classification of the surface states on the non-orientable boundary. Beyond this, we provide a complete survey of all possible non-orientable Brillouin zones and their associated invariants, and extend our formalism into the realm of non-Hermitian topological physics and inversion-symmetric Weyl semimetals. Our work exemplifies the vast potential of fundamental mathematical descriptions to not only aid the corresponding physical intuition, but also predict novel and hitherto overlooked phenomena of great relevance throughout the physics research forefront.

02.
arXiv (CS.AI) 2026-06-16

AgentLeak: A Benchmark for Internal-Channel Privacy Leakage in Multi-Agent LLM Systems

arXiv:2602.11510v3 Announce Type: replace Abstract: Multi-agent Large Language Model (LLM) systems create privacy risks that current output-only benchmarks cannot measure. When agents coordinate on tasks, sensitive data may pass through inter-agent messages, shared memory, and tool arguments, all pathways that final-output audits typically do not inspect. We introduce AgentLeak, a benchmark for evaluating internal-channel privacy leakage in multi-agent LLM systems. AgentLeak instruments seven privacy-relevant communication pathways and provides a large-scale empirical evaluation focused on final outputs, inter-agent messages, and shared memory. Across 1,000 scenarios spanning healthcare, finance, legal, and corporate domains, five production LLMs (GPT-4o, GPT-4o-mini, Claude 3.5 Sonnet, Mistral Large, and Llama 3.3 70B), and 4,979 validated execution traces, we find that multi-agent configurations reduce final-output leakage (C1: 27.2% vs 43.2% in single-agent mode) compared with single-agent baselines but introduce internal channels that raise total system exposure to 68.9% (aggregated across C1, C2, C5). Inter-agent messages (C2) leak at 68.8%, compared with 27.2% for final outputs (C1), meaning that output-only audits miss 41.7% of violations. Across all five models and four domains, the pattern C2 $\geq$ C1 holds consistently. These results suggest, within the evaluated coordinator-worker setting, that privacy risk in multi-agent systems is strongly shaped by architectural coordination channels rather than final-output behavior alone: it arises from internal channels that remain invisible to standard output-level defenses.

03.
arXiv (CS.LG) 2026-06-17

Decision-Driven Geosteering Under Uncertainty: A Unified Framework for Sequential Decision Optimization

arXiv:2606.17331v1 Announce Type: new Abstract: Geosteering requires navigating a well trajectory through an unknown geological configuration, while sequentially updating decisions based on indirect measurements acquired during drilling. This work presents an uncertainty-aware geosteering framework that tightly integrates particle filtering for probabilistic subsurface interpretation with value-based reinforcement learning for sequential decision-making. Geological uncertainty ahead of the drill bit is represented explicitly through a particle filter (PF), enabling belief-informed control rather than deterministic trajectory correction. The framework couples PF belief updates with belief-informed decision policies and evaluates three decision-making options that operate under identical uncertainty representations: an interpretable Approximate Dynamic Programming (ADP) scheme, a Deep Q-learning baseline, and a Dual Deep Reinforcement Learning (Dual DRL) architecture trained with a target Q-network scheme for stability, using a dueling (value/advantage) decomposition for Q-value parameterization. Beyond final placement performance, we assess policy behavior using stability-oriented metrics that quantify steering smoothness over time, providing additional operational insight into how decision policies respond as uncertainty evolves. The framework is integrated with an API for validation within an industrial geosteering simulator under realistic measurement noise and drilling constraints. Using identical geological realizations, operational limits, and reward definitions across methods, the experiments provide a controlled and high-fidelity evaluation of how alternative decision policies behave throughout the drilling process, rather than evaluating performance solely from the final well trajectory.

04.
arXiv (CS.AI) 2026-06-16

AI systems out-persuade expert humans

arXiv:2606.16475v1 Announce Type: cross Abstract: Many societal decisions are settled by contests of persuasion. Conversational AI is a powerful new entrant in these contests, but whether it can out-persuade skilled and highly incentivized humans has remained unclear. Here, in a series of four preregistered experiments (n = 18,978 conversations from 6,923 people), we pitted AI systems against a range of human persuaders, including laypeople, winners of a separately preregistered four-round online persuasion tournament, professional canvassers, and world championship debaters. We found that AI systems were reliably more persuasive than expert humans, even when expert humans chose their issues, researched in advance, underwent hours of live, structured practice, and were incentivized with {\pounds}1,000 cash bonuses. In a follow-up study, AI's advantage persisted after experts received a coaching tool that let them practice against the AI that beat them, review their performance history, and see what AI would have said at key moments. We found converging evidence that AI's advantage stemmed from rapidly deploying larger quantities of information: after coaching, expert humans could tie an AI constrained to respond at human speeds and with human-length messages. In a final study, we show that AI's advantage extends to consequential real-world behavior: AI was nearly 3x more effective than professional canvassers from a UK fundraising firm at raising real-money donations to Save the Children. Together, these results establish that frontier AI systems out-persuade expert humans in conversation, with significant implications for political communication.

05.
arXiv (CS.CL) 2026-06-25

What Intermediate Layers Know: Detecting Jailbreaks from Entropy Dynamics

Jailbreak attacks reveal a persistent weakness in aligned Large Language Models: carefully crafted prompts can elicit policy-violating responses despite safety training. While most defenses operate at the prompt or output level, it remains unclear how harmful intent is encoded within the model's internal representations. We investigate this question by analyzing token-level predictive entropy trajectories across layers of a frozen LLM using the logit lens. We find that static aggregate statistics of prompt-level entropy (e.g., mean, variance) carry little discriminative signal, whereas features capturing how entropy evolves across token positions, such as monotonic rank-based trend scores, are substantially more informative. Importantly, this signal is not uniform across model depth: it is concentrated in intermediate layers and degrades at the final layer, indicating that jailbreak-relevant structure is most pronounced in mid-network representations rather than at the output head. Across multiple models (Llama, Qwen, Gemma) and adversarial benchmarks, these entropy dynamics provide architecture-consistent separation without additional training. Together, our findings show that jailbreak behavior is reflected in structured intermediate uncertainty dynamics, clarifying both which entropy-derived features encode harmful intent and where in the network that signal is most pronounced.

06.
arXiv (CS.LG) 2026-06-15

Towards Efficient Large Language Reasoning Models via Extreme-Ratio Chain-of-Thought Compression

arXiv:2602.08324v5 Announce Type: replace Abstract: Chain-of-Thought (CoT) reasoning successfully enhances the reasoning capabilities of Large Language Models (LLMs), yet it incurs substantial computational overhead for inference. Existing CoT compression methods often suffer from a critical loss of logical fidelity at high compression ratios, resulting in significant performance degradation. To achieve high-fidelity, fast reasoning, we propose a novel EXTreme-RAtio Chain-of-Thought Compression framework, termed Extra-CoT, which aggressively reduces the token budget while preserving answer accuracy. To generate reliable, high-fidelity supervision, we first train a dedicated semantically-preserved compressor on mathematical CoT data with fine-grained annotations. An LLM is then fine-tuned on these compressed pairs via a mixed-ratio supervised fine-tuning (SFT), teaching it to follow a spectrum of compression budgets and providing a stable initialization for reinforcement learning (RL). We further propose Constrained and Hierarchical Ratio Policy Optimization (CHRPO) to explicitly incentivize question-solving ability under lower budgets by a hierarchical reward. Experiments on three mathematical reasoning benchmarks show the superiority of Extra-CoT. For example, on MATH-500 using Qwen3-1.7B, Extra-CoT achieves over 73\% token reduction with an accuracy improvement of 0.6\%, significantly outperforming state-of-the-art (SOTA) methods. Our source codes have been released at https://github.com/Mwie1024/Extra-CoT.

07.
arXiv (CS.LG) 2026-06-16

Your Privacy My Cloak: Backdoor Attacks on Differentially Private Federated Learning

arXiv:2606.17035v1 Announce Type: new Abstract: Prior research suggests that differential privacy (DP) inherently enhances the robustness of federated learning (FL) against backdoor attacks. In this paper, we challenge this assumption. Through an empirical analysis of two baseline attack strategies, we uncover a fundamental tension in DP-FL: while bypassing DP allows state-of-the-art defenses to detect and filter malicious updates, complying with DP inadvertently masks their distinguishing statistical characteristics. Consequently, existing defenses become ineffective as DP reduces the raw backdoor signal. Building on this masking effect, we propose RING, a novel attack that explicitly exploits DP to conceal malicious contributions while maximizing attack impact. By collaboratively crafting adversarial perturbations, compromised clients reconstruct a strong backdoor signal during aggregation without triggering anomaly detection. RING operates as a perturbation layer that is agnostic to the underlying backdoor technique, making it broadly applicable and composable with existing attacks – a property that significantly amplifies the threat it poses to DP-FL. Extensive evaluations across four image and text datasets under non-iid distributions show that RING achieves an average attack success rate of 90.3% against six state-of-the-art defenses under a moderate privacy budget, an improvement of up to 26.08x over baseline strategies. Finally, we evaluate potential countermeasures and find that mitigating this threat incurs significant utility trade-offs, exposing a fundamental security gap in the deployment of differentially private FL.

08.
arXiv (math.PR) 2026-06-16

A tree-free approach to 3D Yang-Mills Langevin dynamic. Analytic estimates and the existence of a model for a regularity structure

arXiv:2605.14616v2 Announce Type: replace Abstract: Using the multi-index approach to regularity structures due to F. Otto et al., we construct a regularity structure and a model for it associated to the stochastic Langevin equation for the 3D Euclidean Yang-Mills functional. For the model we also obtain global stochastic and global pointwise weighted Besov type estimates which hold almost surely. The model is defined as a limit of a sequence of smooth models introduced with the help of a mollified noise. When the mollification is removed the sequence converges in a certain topology defined with the help of the stochastic estimates. To obtain these results we develop the multi-index approach for systems of equations with vector-valued white noises. This project is motivated by the problem for constructing 3D Euclidean Yang-Mills measure and by the earlier results of the author on the related problem of canonical quantization of the Yang-Mills field on the Minkowski space.

09.
arXiv (CS.CV) 2026-06-15

Point Cloud Upsampling through Patch-based Frequency Superposition

In recent years, neural networks have become the dominant models in most point cloud upsampling methods. Although these approaches are achieving good results, they do have drawbacks, such as a lack of interpretability and data dependency. Moreover, they have to be trained on a dataset that is similar to the test data in order to perform well. To avoid these disadvantages, we propose Point Cloud Upsampling through Patch-based Frequency Superposition (PUtPFS), an optimization-based approach that selects subsets of points and estimates the surface of this set through superpositioning spatial frequencies. Then, new points are placed on this surface. By successively selecting points in the least dense regions of the point cloud, a uniform upsampling can be reached. With this method, we surpass the current best upsampling results in the commonly considered point-to-surface distance. Furthermore, we achieve the best Chamfer and Hausdorff distance among the optimization-based approaches. As an additional advantage, our method does not need any training data and is mathematically interpretable.

10.
medRxiv (Medicine) 2026-06-23

Comparative Evaluation of Machine Learning and Deep Learning Models for Early Prediction of Severe Acute Pancreatitis: A Multi-Model Study Using the 2012 Revised Atlanta Classification

作者:

**Background:** Acute pancreatitis (AP) is a common gastrointestinal emergency with a subset of patients progressing to severe acute pancreatitis (SAP), which carries substantial morbidity and mortality. Current clinical severity scores such as BISAP, APACHE II, Ranson, and the Modified CT Severity Index require upon 48 hours of observation before reliable assessment is possible, limiting early triage. Machine learning (ML) approaches using routine admission laboratory values may enable earlier, more accurate prediction. **Methods:** We evaluated 11 models spanning three architectural families classical ML (Logistic Regression, Random Forest, Gradient Boosting), feedforward deep learning (MLP, Residual MLP, Attention MLP), and recurrent deep learning (LSTM, Stacked LSTM, Bidirectional LSTM, LSTM+Attention, CNN-LSTM) on a Chinese AP cohort of 722 patients (585 severe, 137 mild) labelled according to the 2012 Revised Atlanta Classification. Performance was assessed via 5-fold stratified cross-validation using AUC-ROC, F1 score, sensitivity, specificity, and PPV, with decision thresholds optimised for maximal F1. **Results:** Random Forest achieved the highest AUC of 0.877 (F1=0.917, sensitivity=96.8%, PPV=87.1%), followed closely by Gradient Boosting (AUC=0.874, F1=0.918). Classical ML models consistently outperformed deep learning counterparts. CNN-LSTM was the best recurrent model (AUC=0.777) but remained inferior to all classical approaches. LSTM-family models produced AUC values of 0.684-0.777, reflecting the cross-sectional tabular nature of the data. **Conclusions:** Random Forest provides robust, high-sensitivity early prediction of SAP severity using routine admission data. External prospective validation is required before clinical deployment. **Keywords:** acute pancreatitis; severity prediction; machine learning; random forest; deep learning; LSTM; Revised Atlanta Classification; early triage

11.
arXiv (CS.CV) 2026-06-15

Pix2Pix-Hybrid: Structure-Guided Conditional Synthesis of Hajj Crowd Images with Multi-Channel Conditioning and Weak Attribute Supervision

Developing accurate crowd-counting models for Hajj pilgrimage scenes remains challenging because domain-specific annotated images are scarce and data collection during large gatherings raises privacy concerns. To address these limitations, this paper proposes Pix2Pix-Hybrid (P2P-H), a hybrid conditional GAN for structure-guided Hajj crowd-image synthesis and data augmentation. P2P-H builds on Pix2Pix and employs a U-Net generator conditioned on eight input channels that jointly encode structural cues (edges and grayscale) and contextual attributes (crowd density and time of day). To capture detailed textures in dense scenes, the framework integrates two multi-scale PatchGAN discriminators operating at different resolutions. The training procedure combines adversarial, perceptual, and feature-matching objectives with adaptive data augmentation and stabilization strategies. The model was trained on 993 real Hajj frames collected from 60 publicly available video sources, with conditioning attributes derived automatically to reduce manual labeling effort. Using this framework, we constructed CrowdH, a synthetic dataset of 10,000 high-resolution Hajj crowd images. Experimental results show that P2P-H improves structure-preserving conditional synthesis quality compared with Pix2Pix and StyleGAN2-ADA baselines and shows favorable transfer to other crowd datasets. To assess downstream utility, we further constructed CrowdH-Mix-469, an annotated mixed real-synthetic dataset comprising 384 real Hajj images and 85 selected synthetic images,and evaluated five crowd-counting models under real-only and real-plus-synthetic training. The selected synthetic data reduced MAE across all five models, with the strongest gain observed for CSRNet.

12.
arXiv (CS.CV) 2026-06-12

Transformer-Guided Graph Attention for Direct Cardiac Mesh Reconstruction: A Structural Digital Twin Framework

Building patient-specific cardiac models sits at the heart of precision cardiology, yet getting those models into clinical use keeps running into the same wall: mesh generation is slow, messy, and frustrating. The standard workflow – segmenting the image, running Marching Cubes, and then manually cleaning up the result – is time-consuming, inconsistent across operators, and demands specialist knowledge most clinical teams do not have. We take a fundamentally different approach. Instead of treating segmentation and mesh generation as two separate problems, we train a single end-to-end network that goes directly from a raw 3D medical image to a smooth, simulation-ready cardiac surface mesh. The core is a 3D Swin Transformer encoder-decoder that extracts volumetric features from CT or MRI volumes, paired with a Graph Attention Network (GAT) head that iteratively deforms a template mesh to fit the patient's cardiac boundary. We tested on the MM-WHS 2017 benchmark using both CT and MRI. Segmentation scores were competitive (Dice of 0.84 on CT, 0.83 on MRI), but the primary focus is mesh quality: mean Chamfer distance of 1.8 mm, with 95th-percentile surface distance below 5 mm. Every mesh is produced in a single forward pass – no Marching Cubes, no smoothing filters, no manual cleanup. We argue that for cardiac digital twin pipelines, geometric fidelity and topological correctness matter more than pixel-level Dice scores. By removing the post-processing bottleneck, this approach makes patient-specific cardiac simulation substantially more accessible for clinical use.

13.
arXiv (CS.CL) 2026-06-25

Autodata: An agentic data scientist to create high quality synthetic data

We introduce Autodata, a general method that enables AI agents to act as data scientists who build high quality training and evaluation data. We show how to train (meta-optimize) such a data scientist agent, so that it learns to create even stronger data. We describe the overall formulation, and a specific practical implementation, Agentic Self-Instruct. We conduct experiments on computer science research tasks, legal reasoning tasks and reasoning with mathematical objects, where we obtain improved results compared to classical synthetic dataset creation methods. Further, meta-optimizing the data scientist agent itself delivers an even larger performance uplift. Agentic data creation provides a way to convert increased inference compute into higher quality model training. Overall, we believe this direction has the potential to change the way we build AI data.

14.
arXiv (CS.LG) 2026-06-12

NetCause: Counterfactual Learning for Root Cause Analysis in Large-Scale Networks

arXiv:2606.13543v1 Announce Type: cross Abstract: Can a learned model capture how faults propagate through a large-scale network and use this knowledge to causally attribute customer impact to its underlying root cause? Existing root cause analysis techniques often rely on static rules, correlation heuristics, or topology-local reasoning, which struggle to generalize in dynamic environments where faults propagate across complex physical and logical dependencies. We present NetCause, a self-supervised learning-based framework that models network incidents as graph-temporal processes and uses counterfactual simulation to rank candidate root causes. This approach produces an interpretable ranking of root cause hypotheses and integrates naturally with operator-defined mitigation and remediation actions. We train the model on over 1,500 incidents collected over six months from a leading cloud provider's production network and evaluate it on 31 expert-labeled incidents. NetCause consistently improves root cause ranking quality in the regime most relevant to operational decision-making, achieving a 16.1% accuracy improvement over a rule-based heuristic baseline. While training is computationally intensive, inference is lightweight, requiring only seconds of GPU runtime per incident (well below typical telemetry collection latencies).

15.
bioRxiv (Bioinfo) 2026-06-13

ADMETron: An AI-driven SaaS platform for comprehensive ADMET prediction and compound prioritisation

ONTOSIGHT(R) ADMETron is an AI-driven platform designed for rapid prediction and visualization of Absorption, Distribution, Metabolism, Excretion, and Toxicity (ADMET) properties to support modern drug discovery. The platform integrates an interactive web interface with a scalable predictive engine, enabling high-throughput virtual screening and batch analysis of chemical compounds. Its core architecture combines recurrent neural network (RNN)-derived molecular embeddings from SMILES representations with physicochemical descriptors, which are subsequently modeled using gradient boosting machines (GBMs). This framework provides predictions across 34 ADMET endpoints, including physicochemical properties, absorption, CYP450 interactions, hERG liability, and mutagenicity. The predictive performance of ADMETron was evaluated using benchmark datasets from the Therapeutics Data Commons (TDC), demonstrating strong performance and generalizability across both classification and regression tasks. Beyond predictive modeling, the platform introduces an interactive radar graph-based structure-activity relationship (SAR) visualization framework that enables real-time comparison of multiple compounds and reference drugs across selected ADMET parameters. This feature facilitates intuitive interpretation of multidimensional molecular profiles and supports lead optimization and compound prioritization. Comparative assessment against widely used online ADMET tools further demonstrated broad endpoint coverage spanning pharmacokinetic, physicochemical, toxicity, and medicinal chemistry properties within a unified environment. Together, these capabilities establish ADMETron as a comprehensive platform for ADMET assessment and data-driven decision-making in drug discovery. (https://admetron.partex.ai/).

16.
arXiv (CS.LG) 2026-06-17

Loss Landscape Poisoning: Targeted Extraction of Unseen Training Data from LLMs

arXiv:2606.17110v1 Announce Type: cross Abstract: Large Language Models are increasingly trained on proprietary or sensitive data, from private healthcare and financial records to user conversations containing secrets. Ensuring the privacy of such data against extraction attacks has become a central concern. In this paper, we ask whether an attacker who can poison a portion of the training data can facilitate the leakage of a separate target record they have no access to. We answer in the affirmative and show that such leakage can be induced by a poisoning mechanism that reshapes the model's local loss landscape around the target completion. Our key insight is that poisoning to create a sharp loss minimum at the target, surrounded by elevated loss on nearby alternatives, forces the model to memorize the target as the unique low-loss solution in its neighborhood. The attack requires no architectural changes, and generalizes across centralized and federated learning settings. We demonstrate that the attack amplifies privacy leakage across language (up to 100% successful extraction), and vision-language models (up 90% successful extraction). We show that the attack is thwarted when the model is trained to be differentially private. However, we introduce a new attack that directly probes the loss landscape bypassing even differential privacy defenses.

17.
Nature Medicine 2026-06-22

Biological aging and generational shifts in early-onset cancer risk

作者:

Incidence of early-onset cancer is rising globally in recent generations, which underscores the need to elucidate the influence of emerging generational risk factors. Systemic and organ-specific aging reflects the cumulative impact of exposures and may provide an integrative and complementary approach to understand early-onset cancer risk. Here among 154,169 young adults from the United Kingdom Biobank, systemic aging measured by PhenoAge increased across birth cohorts, with 23% s.d. increase for those born 1965–1974 versus 1950–1954, and was associated with early-onset solid cancer risk (hazard ratio (HR)per s.d. 1.08; 95% confidence interval (CI), 1.03–1.13), driven by lung, gastrointestinal and uterine cancers, independent of genetic risks of aging and cancer. Patterns were consistent using alternative systemic aging measures, including the Klemera–Doubal method-defined age gap and metabolomic-based age gap. These findings were validated partially among 10,262 participants in the United States All of Us Research Program. Proteomics-based organ-specific aging analyses linked immune aging with early-onset lung cancer (HRper s.d. 1.89; CI, 1.20–2.97) and adipose tissue aging to early-onset colorectal cancer (HR 1.60; CI, 1.11–2.32). Greater age gap, reflecting more advanced biological aging relative to chronological age, may serve as a driver associated with risk of early-onset solid cancers, highlighting the importance of uncovering underlying mechanisms to guide effective prevention strategies. Analyses of population cohorts found that young adults exhibited earlier systemic and organ-specific aging, which was associated with increased risk of early-onset cancer compared with older adults born decades earlier.

18.
arXiv (CS.LG) 2026-06-12

Is Stochastic Gradient Descent Effective? A PDE Perspective on Machine Learning processes

arXiv:2501.08425v3 Announce Type: replace Abstract: In this paper we analyze the behaviour of the stochastic gradient descent (SGD), a widely used method in supervised learning for optimizing neural network weights via a minimization of non-convex loss functions. Since the pioneering work of E, Li and Tai (2017), the underlying structure of such processes can be understood via parabolic PDEs of Fokker-Planck type, which are at the core of our analysis. Even if Fokker-Planck equations have a long history and a extensive literature, almost nothing is known when the potential is non-convex or when the diffusion matrix is degenerate, and this is the main difficulty that we face in our analysis. We identify two different regimes: in the initial phase of SGD, the loss function drives the weights to concentrate around the nearest local minimum. We refer to this phase as the drift regime and we provide quantitative estimates on this concentration phenomenon. Next, we introduce the diffusion regime, where stochastic fluctuations help the learning process to escape suboptimal local minima. We analyze the Mean Exit Time (MET) and prove upper and lower bounds of the MET. Finally, we address the asymptotic convergence of SGD, for a non-convex cost function and a degenerate diffusion matrix, that do not allow to use the standard approaches, and require new techniques. For this purpose, we exploit two different methods: duality and entropy methods. We provide new results about the dynamics and effectiveness of SGD, offering a deep connection between stochastic optimization and PDE theory, and some answers and insights to basic questions in the Machine Learning processes: How long does SGD take to escape from a bad minimum? Do neural network parameters converge using SGD? How do parameters evolve in the first stage of training with SGD?

19.
arXiv (CS.LG) 2026-06-15

Where Black-box Drug-Target Interaction Prediction Models Look: Cross-Method Explainability

arXiv:2606.14245v1 Announce Type: new Abstract: Drug-target interaction (DTI) and affinity (DTA) predictors increasingly achieve strong benchmark scores, yet their internal use of sequence, fingerprint, and graph features often remains opaque. We present an interpretability audit of BridgeDPI architecture on three different datasets including Gao, Human, and C.elegans. This study combines gradient-based attributions – integrated gradients, saliency, layer-wise relevance propagation, SmoothGrad, and SmoothGrad-IG – with feature-wise occlusion ablation and strict intersection consensus across methods to reduce single-explainer bias. We summarize sensitivity and signed effects at raw inputs, at the bridge similarity scaffold, and through the graph convolution, including edge-level sensitivities and targeted edge removals. The results show that explainability is most informative when treated as model criticism: it reveals modality dominance, padding and special-token artifacts, dataset-dependent cooperative versus suppressive effects across layers, and chemistry-consistent fragment and composition motifs where methods agree. These analyses do not substitute for structural or experimental ground truth, yet they can provide testable hypotheses for downstream validation in computational drug discovery pipelines. More broadly, applying modern XAI to contemporary DTI/DTA models is still an early pass over the rich structure implicit in trained weights and data – yet even this first layer of scrutiny already helps researchers relate predictions to drug- and target-side representations and to prioritize external validation.

20.
arXiv (CS.CL) 2026-06-16

CHILLGuard: Towards Fine-Grained Chinese LLM Safety Guardrail with Scalable Data Construction and Model-aware Preference Alignment

Malicious content generated from large language models (LLMs) could pose severe safety risks and ethical concerns. While existing LLM safety guardrails excel in English or multilingual settings, they lack adaptation to Chinese-specific regulatory policies, cultural context and linguistic nuances, failing to support fine-grained risk classification for diverse deployment needs. In this paper, we introduce a 5-macro, 31-micro category fine-grained risk taxonomy for Chinese scenarios, and build CHILLGuard: a dedicated Chinese LLM content safety guardrail. To address the critical scarcity of high-quality annotated Chinese safety data, we propose a scalable multi-stage data construction pipeline: we expand multi-source corpus via retrieval-augmented generation, generate implicit harmful samples through prompt engineering rewriting, and refine high-quality data via multi-model voting-based label calibration. Based on this, we build CHILLGuardTrain, a large-scale training set with 405,007 samples, and CHILLGuardTest, a rigorously curated annotated test set with 51,745 samples. We then train CHILLGuard on CHILLGuardTrain under a generator-classifier collaborative framework via Model-aware Direct Preference Optimization. Extensive experiments under multiple settings demonstrate the state-of-the-art performance of CHILLGuard, e.g., a 15.92% improvement of F1 score over Qwen3Guard-8B-Strict on our benchmark. We will release our resources at https://github.com/cswbyu/CHILLGuard.

21.
arXiv (CS.AI) 2026-06-19

See-and-Reach: Precise Vision-Language Navigation for UAVs within the Field of View

arXiv:2606.20045v1 Announce Type: cross Abstract: UAV Vision-Language Navigation (UAV-VLN) is typically formulated as a holistic search-and-reach problem, where long-range target discovery and final target approach are optimized and evaluated jointly. This formulation makes it difficult to assess a critical capability of aerial embodied agents, namely whether a UAV can accurately ground a visible target and translate vision-language evidence into precise 3D motion once the target enters its field of view. To address this limitation, we introduce UAV-VLN-FOV, a target-visible navigation task that isolates the see-and-reach stage and enables a more diagnostic evaluation of terminal reaching ability. We further propose 3DG-VLN, a vision-language waypoint prediction framework guided by dynamic 3D direction cues to enhance fine-grained visual grounding and spatial direction alignment for precise target reaching. Specifically, 3DG-VLN adaptively processes high-resolution front-view and downward-view observations to preserve fine-grained visual and geometric details for target grounding. It also updates the target-relative direction online during closed-loop navigation, allowing the agent to maintain spatial alignment with the target and reduce accumulated direction drift. To support this task, we construct a dedicated high-resolution benchmark which contains 2,717 trajectories with target-oriented high-level instructions, high-resolution front-view and downward-view egocentric observations, and continuous 3D waypoint annotations. Experiments show that 3DG-VLN outperforms competitive UAV-VLN baselines, achieving a 13.82\% improvement in success rate. Real-world trials further demonstrate the potential of 3DG-VLN for practical see-and-reach navigation. The source code and benchmark are available at https://github.com/xuefanfu/3DG-VLN.

22.
arXiv (CS.LG) 2026-06-16

Towards CONUS-Wide ML-Augmented Conceptually-Interpretable Modeling of Catchment-Scale Precipitation-Storage-Runoff Dynamics

arXiv:2510.02605v2 Announce Type: replace Abstract: While many modern studies are dedicated to ML-based large-sample hydrologic modeling, these efforts have not necessarily translated into predictive improvements that are grounded in enhanced physical-conceptual understanding. Here, we report on a CONUS-wide large-sample study (spanning diverse hydro-geo-climatic conditions) using ML-augmented physically-interpretable catchment-scale models of varying complexity based in the Mass-Conserving Perceptron (MCP). Results were evaluated using attribute masks such as snow regime, forest cover, and climate zone. Our results indicate the importance of selecting model architectures of appropriate model complexity based on how process dominance varies with hydrological regime. Benchmark comparisons show that physically-interpretable mass-conserving MCP-based models can achieve performance comparable to data-based models based in the Long Short-Term Memory network (LSTM) architecture. Overall, this study highlights the potential of a theory-informed, physically grounded approach to large-sample hydrology, with emphasis on mechanistic understanding and the development of parsimonious and interpretable model architectures, thereby laying the foundation for future models of everywhere that architecturally encode information about spatially- and temporally-varying process dominance.

23.
arXiv (CS.CL) 2026-06-12

AI SciBrief as a Gateway to Research: A Framework for Onboarding Students into New Research Areas

Students at all levels of higher education face a significant barrier in the form of information overload, which often paralyzes the initial stages of the research process and suppresses motivation. In response, this article introduces a pedagogical framework that leverages AI SciBrief, a platform powered by a Large Language Model (LLM) designed to automatically generate digests of scientific trends. We describe how this multidisciplinary tool - with initial coverage in finance, medicine, and education - can be integrated into the curriculum to overcome this "entry barrier." The framework provides concrete methodologies for utilizing these digests to facilitate topic selection for term papers, accelerate literature reviews for dissertations, and enable postgraduate students to continuously monitor emerging trends. We conclude that AI SciBrief functions as a "gateway to research" effectively reducing students' cognitive load and empowering them to transition more rapidly from information searching to knowledge creation.

24.
medRxiv (Medicine) 2026-06-17

Preserved Medial Temporal Lobe Flexibility Predicts Memory Generalization Only in the Context of Good Sleep Quality among Older African Americans

Objectives: Poor sleep quality is a risk factor for Alzheimer's disease (AD). Older African Americans experience disproportionately high rates of sleep disturbance and AD. Medial temporal lobe (MTL) flexibility reflects dynamic neural reorganization and may be a marker of generalization performance. This study examined whether sleep quality moderates the association between MTL flexibility and memory generalization. Methods: Fifty older African Americans (MeanAge=69.7{+/-}6.21 years; 80% women) underwent rs-fMRI to quantify MTL flexibility, Rutgers Acquired Equivalence Task for memory generalization, and Pittsburgh Sleep Quality Index for sleep quality. Results: Greater MTL flexibility was associated with better generalization (r=0.367, p=.017). Good sleepers showed higher MTL flexibility (F(1,44)=8.11, p2=.156, p=.007) and superior generalization (F(1,46)= 12.33, p2=.211, p=.001). Sleep quality significantly moderated the MTL flexibility and generalization relationship ({beta}=-1.519, p=.012). Conclusions: Preserved MTL flexibility may confer generalization only in good sleepers, suggesting that sleep disturbance may disrupt the MTL neural resilience among older African Americans.

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bioRxiv (Bioinfo) 2026-06-11

A quantitative coordinate system for developmental dynamics

Quantitative comparison of morphogenesis across individuals remains a fundamental challenge, as developing embryos vary in shape, orientation and developmental tempo. Moreover, real-time three-dimensional imaging generates large, heterogeneous four-dimensional datasets that are difficult to directly align. As a result, developmental variability is typically described qualitatively rather than measured. Here we introduce STERN, a quantitative framework that learns continuous spatiotemporal representations of morphogenesis directly from in vivo 4D imaging data. By embedding embryos into a shared spatiotemporal space, STERN defines a quantitative developmental coordinate system that enables direct comparison of developmental trajectories across individuals without requiring explicit registration or staging. Applied to mouse embryogenesis, STERN reveals that embryos follow conserved developmental trajectories while progressing at distinct temporal rates, providing a quantitative measure of developmental heterochrony. Extending this framework to zebrafish neural crest light-sheet timelapse imaging, we further show that developmental order is preserved across distinct imaging views even with altered anatomical coverage, supporting the generality of the learned representation across vertebrate imaging contexts. Finally, in developing mouse hearts, where morphogenesis proceeds through subtle and continuously evolving structural changes, STERN resolves fine-scale developmental dynamics at minute-scale temporal resolution that are difficult to localize reproducibly using human experts or general-purpose multimodal AI. Together, these results establish a shared quantitative coordinate system for morphogenesis, in which developmental trajectories become directly comparable across individuals and developmental variability becomes a measurable property.