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01.
arXiv (CS.AI) 2026-06-15

Quantile-Free Uncertainty Quantification in Graph Neural Networks

arXiv:2605.04847v2 Announce Type: replace-cross Abstract: Uncertainty quantification (UQ) in graph neural networks (GNNs) is crucial in high-stakes domains but remains a significant challenge. In graph settings, message passing often relies on strong assumptions such as exchangeability, which are rarely satisfied in practice, and achieving reliable UQ typically requires costly resampling or post-hoc calibration. To address these issues, we introduce Quantile-free Prediction Interval GNN (QpiGNN), a framework that builds on quantile regression (QR) to enable GNN-based UQ by directly optimizing coverage and interval width without requiring quantile inputs or post-processing. QpiGNN employs a dual-head architecture that decouples prediction and uncertainty, and is trained with label-only supervision through a quantile-free joint loss. This design allows efficient training and yields robust prediction intervals, with theoretical guarantees of asymptotic coverage and near-optimal width under mild assumptions. Experiments on 19 synthetic and real-world benchmarks show QpiGNN achieves average 22% higher coverage and 50% narrower intervals than baselines, while ensuring efficiency and robustness to noise and structural shifts.

02.
arXiv (quant-ph) 2026-06-19

Thermodynamic Value of XOR-Game-Induced Side Information in a Szilard Engine

arXiv:2605.12044v3 Announce Type: replace Abstract: We introduce a Szilard-type thermodynamic valuation of side-information channels induced by Bell-type correlations. In each round, a two-level working system is thermalized with a degenerate Hamiltonian, so that its physical microstate is a uniform classical bit. A trusted referee embeds this bit into a finite two-player XOR game, and a correlation resource produces a compressed controller bit. The controller uses only this compressed bit as side information for feedback. The construction is formulated first for arbitrary finite XOR games. The referee encoding makes the game-winning event equivalent to correct prediction of the physical microstate. Consequently, the induced side-information channel is binary symmetric, with success probability equal to the XOR-game winning probability of the supplied behaviour. The reversible Szilard feedback value is therefore fixed by the mutual information between the microstate and the controller record. Optimizing over local, quantum, and nonsignalling behaviour sets turns the corresponding game values into local, quantum, and nonsignalling thermodynamic ceilings. The construction is an effective-channel valuation, not a claim that Bell nonlocality is thermodynamic fuel. The controller receives only the compressed prediction bit, not the auxiliary variables that define the game. The thermodynamic costs of the referee, the correlation resource, and the preprocessing are not included. When controller-memory reset is included in a full cycle, the net work is non-positive, consistently with the second law.

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

Graph Neural Networks for Semi-Supervised Image Classification with Multi-Feature Aggregation

Feature extraction involves the identification and extraction of salient characteristics or patterns, including edges, textures, shapes, and color attributes. Contemporary feature extractors predominantly leverage deep learning architectures, such as Convolutional Neural Networks (CNNs) and Vision Transformers (VITs). The availability of diverse feature extractors in the literature provides a wide range of feature representations. Features extracted from an image depend on the specific application, the chosen extractor, and its configuration. Therefore, integrating complementary information by combining distinct extractors offers a promising way to enhance performance. Graph Neural Networks (GNNs), particularly Graph Convolutional Networks (GCNs), have emerged as powerful and widely adopted approaches for semi-supervised image classification, as they effectively leverage both labeled and unlabeled data while exploiting the underlying graph structures that capture relationships among samples. This study proposes a novel approach for GNNs in scenarios where labeled data is scarce, by integrating diverse sets of feature and graph representations derived from various extractors in classification scenarios. Experimental investigations were conducted, encompassing combinations of distinct feature and graph extractors, as well as rank aggregation strategies. The primary contributions of this work are underscored by the experimental findings, which demonstrate that the strategic combination of feature and graph representations, coupled with the application of manifold learning for graph processing, leads to significant improvements in classification accuracy across the majority of experimental conditions. Furthermore, the utilization of rank aggregation techniques to integrate features from different extractors was shown to enhance classification accuracy.

04.
arXiv (CS.LG) 2026-06-15

A Low-Rank Subspace Analysis of LLM Interventions

arXiv:2606.14388v1 Announce Type: new Abstract: Interventions designed to modify a particular behavior in LLMs, such as refusal or sycophancy, often produce unintended changes in other behaviors. This lack of targeted control makes it difficult to design and implement reliable safety controls. To understand these side-effects, we introduce a diagnostic framework for analyzing interacting behaviors in LLMs. We model behaviors as low-rank subspaces in activation space, and study how interventions influence across behaviors. Across multiple instruction-tuned models (7B-70B) and across refusal, jailbreak, and sycophancy settings, we find that different behaviors share internal representations, and intervening on one behavior alters others in asymmetric ways. Some behaviors act as upstream control points whose interventions propagate broadly across other behaviors, while others remain more isolated. We relate these effects to two geometric quantities: (i) the overlap between behavior subspaces, measured as the average squared cosine of principal angles, and (ii) the angle between each behavior subspace and the decision subspace (capturing the model's final decision e.g., refuse vs. comply). Empirically, intervention effects on other behaviors tend to be larger for behavior pairs with higher subspace overlap, and for source behaviors whose subspaces lie closer (smaller angle) to the decision subspace. These findings highlight a challenge for targeted behavior control: behaviors are difficult to modify independently, as interventions can propagate through shared representations and asymmetric interactions.

05.
arXiv (CS.AI) 2026-06-19

Token Factory: Efficiently Integrating Diverse Signals into Large Recommendation Models

arXiv:2606.19635v1 Announce Type: cross Abstract: Large Recommendation Models (LRMs) have demonstrated promising capabilities in industry-scale recommendation tasks. However, holistically integrating traditional signals into these transformer-based architectures effectively and efficiently remains a major challenge. Conventional approaches that "textualize" these signals directly or create discrete item representations often lead to excessively long prompts, substantial memory footprints, and high computational overhead. To overcome these limitations, we propose "Token Factory", a framework designed to transform traditional signals into "soft tokens" that can be directly processed by LRMs. This approach enables efficient integration and compression of heterogeneous input features, preventing prompt length explosion while enhancing model performance. We detail the architecture of Token Factory and present experimental results validating its effectiveness in a production-scale recommendation environment.

06.
arXiv (CS.AI) 2026-06-11

Using Explainability as a Training-Time Reliability Signal for Efficient ECG Classification

arXiv:2606.12252v1 Announce Type: cross Abstract: Training deep neural networks for clinical time-series analysis is computationally demanding, yet many healthcare settings lack the resources required for repeated model development and deployment. This challenge is particularly evident in electrocardiogram classification, where large datasets and long training schedules make efficiency practically important. Progressive Data Dropout reduces training cost by excluding samples from gradient updates once they are learned, but it relies on model confidence and may retain samples that are difficult due to noise or ambiguity rather than useful signal. In this work, we introduce ERTS, an explainability-based reliability training signal for efficient ECG classification. ERTS uses explanation quality during training to distinguish between informative and unreliable uncertainty. Building on progressive data selection, we compute Grad-CAM attention maps for candidate samples and derive a focus score that measures whether model predictions are supported by coherent and localised patterns. Samples with low focus are filtered out, while those with meaningful attention are prioritised for gradient updates. We evaluate ERTS across three ECG datasets and multiple backbone architectures, showing consistent improvements in macro-F1 alongside reduced effective training cost. These results suggest that explanation quality can serve as a practical signal for improving both efficiency and reliability in clinical time-series learning. Code will be released.

07.
arXiv (CS.LG) 2026-06-19

Sparsity, Superposition, and Forgetting: A Mechanistic Study of Representation Retention in Continual Learning

arXiv:2606.20431v1 Announce Type: new Abstract: Continual learning (CL) systems often forget previously acquired knowledge, yet the mechanisms driving forgetting remain hard to isolate in practice because real datasets entangle many factors. We present a controlled, toy-world framework that makes these mechanisms observable and testable. Using a synthetic generator-separator pipeline, we define ground-truth latent features, build tasks with tunable sparsity and overlap, and introduce measurable quantities for representation strength and superposition (directional overlap among features). We then study retention dynamics-the temporal change of representation strength by fitting sparse dynamical relations (via SINDy) between retention, superposition, and exposure history. A complementary task-level analysis based on effective rank characterizes how representational capacity is allocated across tasks. Our controlled experiments yield three takeaways. (1) Superposition tends to increase over time with transient dips at task boundaries, suggesting boundary-specific interference rather than steady drift. (2) Higher feature sparsity induces more superposition yet does not inevitably cause forgetting; when representations remain strong, forgetting can be reduced despite overlap. (3) Task-level effective rank grows with sparsity, indicating broader capacity usage under sparse regimes. Together, these results nuance the common intuition that more superposition leads to more forgetting by showing that overlap interacts with representation strength and capacity allocation. Our toy analysis provides falsifiable hypotheses and diagnostic tools for CL.

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

Quantitative Oppenheim Conjecture for Random Quadratic Forms and Optimal Variance Bounds in Function Fields

arXiv:2606.16699v1 Announce Type: cross Abstract: We prove a quantitative version of Oppenheim's conjecture in the function field setting. In order to do so, we compute the higher moments of the Siegel transform. In particular, we find an optimal bound on the variance of the number of lattice points in a set. Moreover, we compute the exact variance of the number of lattice points in a ball, which is of independent interest.

09.
arXiv (CS.AI) 2026-06-19

Hybrid Diffusion Transformer for Instruction-Guided Audio Editing via Rectified Flow

arXiv:2606.20101v1 Announce Type: cross Abstract: Audio editing aims to modify specific content in an existing audio clip according to a natural language instruction while preserving the remaining acoustic content. Despite the remarkable progress of diffusion models, existing training-based editing methods mainly rely on the local inductive biases and cross-attention interaction in convolutional U-Net backbones, which often hinder long-range semantic alignment and precise understanding and localization of instructions. In contrast, diffusion transformers provide stronger global modeling and multimodal fusion, but existing editing architectures usually adopt a simple stack of MMDiT and DiT blocks. Applying joint attention over concatenated audio and text tokens in all blocks results in quadratic complexity with respect to token length. To balance editing performance and efficiency, we propose a hybrid two-stage diffusion transformer architecture for instruction-guided audio editing based on rectified flow matching. It performs joint attention over audio and text tokens to establish coarse semantic alignment at low-resolution stage, then switches to alternating joint-attention and cross-attention blocks to refine editing details at high-resolution stage. This coarse-to-fine strategy enables efficient and accurate instruction-guided audio editing. Experiments show that the proposed framework achieves notable performance gains on challenging editing tasks involving overlapping audio events and complex instructions, while substantially improving editing efficiency with a compact model.

10.
arXiv (CS.LG) 2026-06-12

Viral Proteins Reveal Geometry of Protein Language Models

arXiv:2606.12609v1 Announce Type: new Abstract: Protein language models are trained on highly imbalanced datasets, raising the question of how they represent underrepresented biological sequences. Using viral proteins as a case study across ESM model families, we identify a dominant nativeness axis in embedding space, aligned with masked reconstruction perplexity, that orders sequences from well-modeled cellular proteins through viral proteins to shuffled and random sequences. Scaling contracts this axis unevenly across viral families. Despite this, protein language model embeddings retain viral-specific signal: viral proteins remain linearly separable beyond zero-shot perplexity and shallow sequence features. Together, these results suggest that pLM representations are structured by a general notion of nativeness while preserving information specific to distinct biological groups.

11.
arXiv (CS.CV) 2026-06-17

The Slop Paradox: How Synthetic Standardization Erodes Clinical Uncertainty and Cross-Modal Alignment in AI-Rewritten Radiology Reports

作者:

AI-assisted clinical documentation tools increasingly summarize, standardize, and reformat radiology reports using large language models (LLMs). We present a controlled measurement of the resulting information degradation. Using 450 chest X-ray reports from the Indiana University dataset, we generate synthetic versions via three realistic LLM rewriting tasks: EHR summarization, standardized rewriting, and teaching case preparation. We measure entity erosion (via medical NER), hedging collapse (loss of clinical uncertainty language), and cross-modal alignment degradation (via BiomedCLIP image-text similarity). Our central finding is a dissociation between information loss and cross-modal fidelity. EHR summarization is the most destructive at the content level, eroding 51.4% of clinical entities and 43.7% of hedging language, yet it preserves image-text alignment almost entirely (a 2.5% drop). The two tasks meant to produce cleaner training data, standardized rewriting and teaching case preparation, do the reverse: they preserve more entities (26.8% and 29.3% eroded) but cause 14.9-16.5% alignment drops, six to seven times those of EHR summarization. We term this the slop paradox: rewriting that makes clinical text look cleaner for multimodal training is precisely what pulls it away from the image. Contrary to our pre-specified hypothesis, rare pathologies were not preferentially degraded: across nine rare-versus-common comparisons, no difference survived multiple-comparison correction, and nominal differences ran in the opposite direction (common > rare), so contamination is invisible to condition-specific monitoring. The dominant determinant of degradation is the type of AI rewriting task, not the clinical content. These findings bear on multimodal medical AI dataset construction and the governance of AI-assisted clinical documentation.

12.
arXiv (CS.CV) 2026-06-16

YTClickbait21K: Human-Annotated Multimodal Dataset for YouTube Clickbait Detection Across Diverse Channels and Content Categories

Clickbait content on video-sharing platforms poses a significant challenge to information reliability, yet progress in automated detection has been constrained by the lack of large-scale, high-quality multimodal datasets. We present YTClickbait21K, a human-annotated YouTube clickbait dataset comprising 21,238 videos collected from 40 channels across 29 countries, covering diverse content categories such as news, entertainment, education, and gaming. Each sample includes structured metadata (title, description, engagement statistics) along with associated thumbnail images, enabling comprehensive multimodal analysis. To ensure annotation quality, every video was independently labeled by three annotators using a standardized decision framework that incorporates textual, visual, and cross-modal consistency cues, with final labels determined through majority voting. The dataset exhibits substantial inter-annotator agreement (k=0.65), confirming reliable labeling despite the inherent subjectivity of clickbait detection. By combining scale, annotation rigor, and multimodal richness, this dataset provides a robust benchmark for developing and evaluating machine learning models, facilitating research in cross-modal semantic understanding, and advancing automated content moderation systems.

13.
arXiv (CS.AI) 2026-06-17

Vulcan: Instance-specialized, Verifiable Systems Heuristics Through LLM-driven Search

arXiv:2512.25065v2 Announce Type: replace-cross Abstract: Systems resource management tasks rely primarily on hand-designed heuristics. However, growing hardware heterogeneity and workload diversity require heuristics specialized to particular deployment instances, making manual design expensive and difficult to scale. In this paper, we explore how to synthesize systems heuristics using LLMs. The main challenge is ensuring that generated heuristics execute safely, integrate correctly with the surrounding system, and still achieve strong performance. We propose Vulcan, a framework that identifies LLM-friendly interfaces that isolate core decision logic from the rest of the implementation. With Vulcan, LLM-generated code is restricted to simple stateless decision functions, while trusted runtime abstractions provide rich derived statistics for meaningful policy exploration without system-integration bugs. To ensure execution safety, LLMs synthesize heuristics in a restricted language, Anvil, that guarantees important properties by construction. We evaluate Vulcan across three well-studied domains and demonstrate up to 4.9x higher savings for spot-VM scheduling, up to 2x lower miss ratios for cache eviction, and up to 10% higher application performance for tiered-memory systems, while ensuring execution safety throughout.

14.
arXiv (CS.CV) 2026-06-16

An Ensemble Deep Learning Approach for Reliable and Scalable Lemon Leaf Disease Classification

Early detection of plant diseases is crucial to plants and for the farmers. Plant diseases reduce fruit yield and quality, and plants are more susceptible to other stresses when they are infected. The lemon leaf disease dataset contains 1354 images. The dataset has 9 classes. Among the 9 classes only one class is for healthy leaf, and the other 8 classes are leaf diseases. The dataset was split into training (70%), testing (15%) and validation (15%) sets after comprehensive preprocessing. Two pretrained models (InceptionV3 and MobileNetV2) were applied and then combined these models using an ensemble technique to boost robustness. Ensemble models showed a promising performance of 99.27% accuracy. Adversarial Training is applied to improve models' ability and ensure reliable predictions under noisy data. Grad-CAM visualization highlights the important regions of leaf images that validate the model prediction with confidence level.

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

S$^2$COPE: Self-Supervised Concept Discovery via Preference Learning

Current representation learning paradigms force a fundamental compromise: self-supervised methods scale to massive datasets but yield opaque features, whereas interpretable models remain bottlenecked by the need for dense human annotation. We introduce Self-Supervised Concept discOvery via Preference lEarning (\model), a label-free framework that resolves this dilemma. Instead of treating Vision-Large-Language Models (VLLMs) as static feature extractors, \model leverages them as active participants in a self-supervised preference optimization loop. By autonomously hypothesizing, validating, and reinforcing candidate visual attributes directly from raw imagery, our framework discovers novel, structured concepts without a single label. Extensive experiments across natural, medical, and physics domains demonstrate that \model successfully extracts domain-specific concepts where standard VLLMs often fail to generate. By amortizing concept discovery directly into the VLLM backbone through our self-supervised preference objective – rather than relying on static generation and disjoint filtering – we achieve up to a 24-point absolute improvement in downstream top-1 classification accuracy on unseen data. Our work suggest that interpretability can emerge through a model's autonomous interaction with incidental visual structures, without any human supervision.

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

Learning-Infused Formal Reasoning: From Contract Synthesis to Artifact Reuse and Formal Semantics

arXiv:2602.02881v2 Announce Type: replace-cross Abstract: This paper articulates a long-term research vision for formal methods at the intersection with artificial intelligence, outlining multiple conceptual and technical dimensions and reporting on our ongoing work toward realising this vision. It advances a forward-looking perspective on the next generation of formal methods based on the integration of automated contract synthesis, semantic artifact reuse, and refinement-based theory. We argue that future verification systems must builds towards individual correctness proofs toward a cumulative, knowledge-driven paradigm in which specifications, contracts, and proofs are continuously synthesised and transferred across systems. To support this shift, we outline a hybrid framework combining large language models with graph-based representations to enable scalable semantic matching and principled reuse of verification artifacts. Learning-based components provide semantic guidance across heterogeneous notations and abstraction levels, while symbolic matching ensures formal soundness. Grounded in compositional reasoning, this vision points toward verification ecosystems that evolve systematically, leveraging past verification efforts to accelerate future assurance.

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

G-Loss: Graph-Guided Fine-Tuning of Language Models

Traditional loss functions, including cross-entropy, contrastive, triplet, and su pervised contrastive losses, used for fine-tuning pre-trained language models such as BERT, operate only within local neighborhoods and fail to account for the global semantic structure. We present G-Loss, a graph-guided loss function that incorporates semi-supervised label propagation to use structural relationships within the embedding manifold. G-Loss builds a document-similarity graph that captures global semantic relationships, thereby guiding the model to learn more discriminative and robust embeddings. We evaluate G-Loss on five benchmark datasets covering key downstream classification tasks: MR (sentiment analysis), R8 and R52 (topic categorization), Ohsumed (medical document classification), and 20NG (news categorization). In the majority of experimental setups, G-Loss converges faster and produces semantically coherent embedding spaces, resulting in higher classification accuracy than models fine-tuned with traditional loss functions.

18.
PLOS Computational Biology 2026-06-15

Fung-AI: An AI/ML-driven pipeline for antifungal peptide discovery

by Daniel S. Berman, Libby M. Lewis, Tom D. Curtis, Olivia N. Tiburzi, Daniel F. Q. Smith, Arturo Casadevall, Laura J. Dunphy Emerging fungal pathogens represent a concerning threat to both global health and food security. In this study, we aimed to address our rising vulnerability to fungal pathogens through the development of the Fung-AI pipeline: an AI/ML-driven approach for antifungal discovery. A generative adversarial network (GAN) was trained to generate novel candidate antifungal peptide sequences. Next, in silico antifungal and hemolytic classifiers were built to further prioritize AI-generated peptides for experimental validation. From a pool of ~10,000 candidates, thirteen peptides were selected for testing over two-stages of experimentation. Five peptides were found to display mild antifungal activity against the wheat pathogen, Fusarium graminearum, with minimal inhibitory concentrations (MICs) ranging from 250 µg/mL to 500 µg/mL. Four of the five peptides also showed activity against the human pathogen, Candida albicans (MIC: 500 µg/mL). Two of our AI-generated antifungal peptides additionally demonstrated low cytotoxicity in HepG2 human liver carcinoma cells (LC50 > 704.2 µg/mL) indicating that they may be useful as scaffolds for future optimization for therapeutic applications. None of our peptides were found to considerably inhibit the emerging pathogen C. auris, suggesting the need for pathogen-specific down-selection of candidate peptides. Overall, we present a proof-of-principle, generative-AI-based approach for the rapid design of de novo antifungal peptides.

19.
arXiv (CS.LG) 2026-06-12

Optical Implementation of Equilibrium Propagation Using Spatial Photonic Ising Machines

arXiv:2606.13454v1 Announce Type: cross Abstract: Equilibrium Propagation offers a compelling alternative to traditional machine learning for training energy-based networks. Here we demonstrate a hybrid optical-digital implementation of EP using a Spatial Photonic Ising Machine (SPIM). The SPIM exploits the gauge transformation method to optically encode both continuous neuron states and rank-1 binary trainable patterns as phase modulations via a spatial light modulator, with inference realized using a finite difference scheme. The experimental system is evaluated on the Wine classification dataset. The potential of this approach, including the use of continuous couplings and structured coupling matrices, is evaluated numerically on the more complex MNIST dataset. Our work provides a concrete pathway toward energy-efficient physical implementations of Equilibrium Propagation.

20.
bioRxiv (Bioinfo) 2026-06-15

Multiple Fault Analysis and Drug Therapy on Signaling Pathways Using Dynamic Bayesian Network-based Model

Cell growth is an intricate biological phenomenon that is closely regulated by the interplay between various growth factors and transcription factors. Signaling pathways are the main mediators in this event, which provide the driving force for mitosis or sometimes meiosis. However, when malfunctions occur within the biological network, they can cause uncontrolled cell division, regardless of external stimuli. By employing Dynamic Bayesian Networks (DBNs), these malfunctions can be explicitly simulated, offering insights into their effects on cellular behavior and growth regulation. To a significant extent, the resultant outcomes can be mitigated through the use of reduced drug combinations. This study delves into the intricacies of signaling pathway behavior under the influence of concurrent malfunctions. Initially, we replicate the effects of these dysfunctions within DBNs. Subsequently, drug therapy is applied to alleviate their impact. Our methodology introduces a parameter known as efficiency_score, enabling the identification of optimized drug combinations without prior knowledge of specific dysfunctions. Particularly relevant in the context of realistic cancer conditions, these tailored drug inhibition points demonstrate enhanced efficacy compared to conventional treatments. Leveraging GPU acceleration throughout the modeling process accelerates the analysis of multiple faults within the biological networks, rendering our approach notably faster and more efficient.

21.
arXiv (CS.CV) 2026-06-12

VISTA: Video Interaction Spatio-Temporal Analysis Benchmark

Existing benchmarks for Vision-Language Models (VLMs) primarily evaluate spatio-temporal understanding on simple single-action videos, closed attribute sets and restricted entity types, failing to capture the freeform, multi-action interactions between diverse entities which characterize real-world video understanding. Furthermore, the lack of a systematic framework for analyzing model failures across complementary spatio-temporal axes hinders comprehensive evaluation. To address these gaps, we introduce VISTA, a Video Interaction Spatio-Temporal Analysis benchmark designed for open-set, multi-entity and multi-action spatio-temporal understanding in VLMs. VISTA decomposes videos into interpretable entities, their associated actions, and relational dynamics, enabling multi-axis diagnostics and unified assessment of relational, spatial, and temporal understanding. Our benchmark integrates multiple datasets into a single interaction-aware taxonomy and comprises ~12K curated video-query pairs spanning diverse scenes and complexities. We systematically evaluate 11 state-of-the-art VLMs on VISTA, and break down aggregate performance across our taxonomy to reveal shortcomings and pronounced spatio-temporal biases obscured by traditional metrics. By providing detailed, taxonomy-driven diagnostics on a challenging dataset, VISTA offers a nuanced framework to guide advances in model design, pretraining strategies, and evaluation protocols. Overall, VISTA is the first, large-scale, interaction-aware diagnostic benchmark for spatio-temporal understanding in VLMs.

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

Learning Topological Representations for Molecular Dynamics

arXiv:2606.14737v1 Announce Type: cross Abstract: Molecular dynamics (MD) simulations generate trajectories in a high-dimensional configuration space whose analysis critically depends on molecular descriptors, typically handcrafted observables or learned kinetic embeddings. Designing descriptors that are both expressive and broadly applicable, however, remains challenging. We study persistent homology (PH) as a general-purpose representation for MD and introduce the masked Flood complex, a protein-tailored modification of a recently introduced simplicial complex construction that emphasizes inter-residue structure at low computational cost. Vectorized persistence diagrams then provide information-rich, geometry-aware summaries of protein conformations, which we evaluate on protein class prediction, frame-level observable regression, and Markov state model (MSM) estimation from learned low-dimensional coordinates in a single shared representation space. Results on the mdCATH dataset show that PH-based descriptors are competitive across tasks, with masked Flood PH yielding the most consistent overall performance. Further, when using topologically-informed MSMs as a drop-in replacement within the recent MarS-FM framework for generative modeling of protein conformations, we obtain consistently better ensemble statistics than MSMs based on physical observables. Finally, we explore the transferability of the generative model to qualitatively different, fast folding, proteins.

23.
arXiv (CS.CL) 2026-06-18

Language Models as Interfaces, Not Oracles: A Hybrid LLM-ML System for Pediatric Appendicitis

Large language models (LLMs) can make clinical decision support more accessible by interpreting free-text documentation, but their direct use as diagnostic engines is limited by sensitivity to prompts, information order, and plausible but incorrect outputs. Structured machine-learning models offer more stable risk prediction, yet they require tabular inputs that are difficult to integrate with narrative clinical workflows. We present ClaMPAPP (Clinical Language-assisted Machine-learning Pipeline for Appendicitis), a hybrid system that uses an LLM as an interface rather than as the final decision-maker. ClaMPAPP extracts schema-constrained clinical features from note-like narratives, applies deterministic plausibility checks, and passes validated features to an XGBoost classifier trained on clinical, laboratory, and ultrasound variables. We evaluated ClaMPAPP on two independent pediatric appendicitis cohorts from German hospitals and compared it with end-to-end LLM baselines, including open-source and proprietary models. To preserve ground truth while testing free-text input, narratives were generated from structured electronic health records through template rendering and constrained LLM rewriting, with additional sentence-order permutation to assess positional robustness. ClaMPAPP achieved the strongest overall diagnostic performance in both internal and external validation while minimizing missed appendicitis cases, the key safety concern in acute triage. End-to-end LLMs showed unstable sensitivity-specificity trade-offs and greater degradation under narrative reordering. These results support an LLM-as-interface, ML-as-predictor design that separates natural-language usability from predictive inference and provides a more auditable pathway for clinical decision support.

24.
arXiv (quant-ph) 2026-06-17

Effects of Josephson Junction Non-idealities on Adiabatic Quantum Flux Parametron Circuits

arXiv:2606.17338v1 Announce Type: new Abstract: Adiabatic quantum flux parametron (AQFP) gate is a promising approach to scale up the cryogenic microwave electronics for superconducting qubit multiplexed control. However, the performance of these circuits depends on the quality of the Josephson junctions which are ideally superconductor-insulator-superconductor (SIS) type following the ideal sinusoidal relation between current and quantum phase. We demonstrate how the non-sinusoidal current-phase relation in Superconductor-Normal metal-Superconductor (SNS) and weak link (WL) junctions affects the speed, delay, and margin of the AQFP gates. The JJ models are defined in the Keysight ADS simulator using symbolically defined device (SDD) method.

25.
arXiv (CS.CV) 2026-06-17

GeoDisaster: Benchmarking Orchestrated Agents for Operational Disaster Geo-Intelligence

Remote-sensing vision-language models (RS-VLMs) have advanced Earth-observation analysis toward visual interpretation and instruction-following, yet fall short of operational geo-intelligence, which demands tool-grounded spatial reasoning and structured, evidence-backed decisions. We introduce GeoDisaster, an operational geospatial disaster reasoning benchmark with 2,921 verified instances across 43 question types and five task families: deforestation monitoring, multi-hazard analysis, building-damage assessment, flood-safe routing, and Sentinel-1 SAR flood monitoring. Instances integrate heterogeneous EO/GIS evidence-optical and SAR imagery, raster masks, vector geometries, road networks, and exposure layers-spanning hazard detection, damage assessment, exposure estimation, and diagnostic report generation. Ground-truth answers are grounded in executable geospatial workflows and deterministic consistency checks, removing the need for language-model annotation. We further propose an orchestrated multi-agent framework with 18 disaster-oriented tools, where role-specialized agents coordinate through explicit execution contracts, aligned via Role-Contract Expectation Alignment (RCEA): failure-aware supervised fine-tuning combined with contract-grounded reinforcement learning over dense step-level signals. Experiments show that GeoDisaster challenges existing RS-VLMs and agentic systems, while RCEA improves tool use, evidence grounding, state consistency, and decision generation.