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02.
arXiv (quant-ph) 2026-06-16

Towards Interpretability of Neural Quantum States

Authors:
Fabian D\"oschl↗Annabelle Bohrdt↗

arXiv:2508.14152v2 Announce Type: replace Abstract: Neural quantum states (NQS) have emerged as a powerful variational ansatz for representing quantum many-body wave functions. Their internal mechanisms, however, remain poorly understood. We investigate the role of correlations for NQS-like quantum state representation by employing a correlation-based interpretable neural network architecture and then proving our observations using Boolean function theory. The correlator neural network demonstrates that, even for simple product states, up to all system-size correlation orders in the chosen computational basis are required to represent a quantum state faithfully. We explain these observations using Fourier expansion, which reveals the correlator basis as the effective basis of the internal NQS structure, the resulting necessity for high-order correlations that is supported by an entanglement bound that scales with the correlation order, consequences of linear dependencies in constrained Hilbert spaces for correlation requirements, and connections between spin basis rotations and the correlator basis. Furthermore, we analyze how neural networks achieve high correlation orders by increasing the magnitude of the network weights, which can be compensated by increasing the network depth. Lastly, we discuss how activation functions, network architectures, and choice of reference basis influence correlation requirements. Our results provide new insights and a better understanding of the internal structure and requirements of NQS, enabling a more systematic use of NQS in future research.

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03.
arXiv (CS.CL) 2026-06-11

Fanar-Sadiq: A Multi-Agent Architecture for Grounded Islamic QA

Authors:
Ummar Abbas↗Mourad Ouzzani↗Mohamed Y. Eltabakh↗Omar Sinan↗Gagan Bhatia↗Hamdy Mubarak↗Majd Hawasly↗Mohammed Qusay Hashim↗Kareem Darwish↗Firoj Alam↗

Large language models (LLMs) can answer religious knowledge queries fluently, yet they often hallucinate and misattribute sources, which is especially consequential in Islamic settings where users expect grounding in canonical texts (Qur'an and Hadith) and jurisprudential (fiqh) nuance. Retrieval-augmented generation (RAG) improves grounding, however, a single retrieve-then-generate pipeline is insufficient for diverse Islamic queries, including verbatim scripture, citation-grounded guidance, and rule-constrained computations such as zakat and inheritance. To address these challenges, we present Fanar-Sadiq, a bilingual Arabic-English Islamic QA system built on a multi-agent, tool-augmented architecture. It is a core component of the Fanar AI platform. Fanar-Sadiq routes Islamic queries to specialized modules within an agentic tool architecture. It supports intent-aware routing, retrieval-grounded fiqh answers with normalized citations and verification traces, exact verse lookup with quotation validation, and deterministic Sunni zakat and inheritance calculators with madhhab-sensitive branching. We evaluate the end-to-end system on public Islamic QA benchmarks and show strong effectiveness and efficiency. It is publicly accessible through an API and Web application and has received over 1.9M accesses in less than a year (https://api.fanar.qa/docs).

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04.
arXiv (CS.CL) 2026-06-17

RubricsTree: Scalable and Evolving Open-Ended Evaluation of Personal Health Agents across Health Memory and Medical Skills

Authors:
Weizhi Zhang↗Zechen Li↗Hamid Palangi↗Ben Graef↗A. Ali Heydari↗Simon A. Lee↗Salman Rahman↗Ray Luo↗Zeinab Esmaeilpour↗Erik Schenck↗Chloe Zhang↗Yamin Li↗…

The LLM-empowered personal health agents with user health (sensor) metrics have offered a promising pathway to alleviate global disparities in healthcare access. However, large-scale clinical deployment remains constrained by an open-ended evaluation bottleneck: physician annotation is reliable but costly and unscalable, while LLM-as-a-judge evaluators are scalable but subjective, inconsistent, and sometimes clinically misaligned. We introduce RubricsTree, a scalable evaluation framework with an expert-aligned hierarchical taxonomy of over 100 atomic, clinically-verifiable Boolean rubrics, evolving from the insights of 4,000 real user queries through an iterative human-in-the-loop curation protocol with an expertise panel led by an experienced physician. A context-aware adaptive router activates only the relevant auto-weighted rubric subset per query, providing the throughput needed for scalable evaluation with expert-aligned quality. Through a systematic meta-evaluation, we show that RubricsTree (i) substantially exceeds a strong large-scale evaluation baseline in expert alignment on challenging open-ended queries; (ii) reliably penalizes contextually degraded responses; and (iii) when used as structured instructions, text feedback, or training rewards for performance optimization, yields up to ~66% relative gains on HealthBench for Gemini, GPT, and Qwen model families. RubricsTree thus provides a scalable, auditable, and evolving evaluation infrastructure required for the continuous optimization of product-level personal healthcare AI.

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05.
bioRxiv (Bioinfo) 2026-06-18

Trajectory inference of epithelial-centered neighborhood profiles reconstructs a pseudo-temporal continuum in idiopathic pulmonary fibrosis

Authors:
Nakamura↗Tsubouchi↗Yamamoto↗Takano↗Nakatsuru↗Takenaka↗Hashisako↗Oda↗Okamoto↗

Idiopathic pulmonary fibrosis (IPF) is characterized by complex lung architecture and spatially heterogeneous remodeling, which have hindered integrated analysis of cell-intrinsic activity and intercellular communication during disease progression. Here we profiled six IPF lung specimens comprising more than 630,000 cells using the Xenium 5k panel and developed an epithelial-centered neighborhood profiling framework based on the local cellular composition around each epithelial cell. This approach captured fibrosis-associated variation in epithelial niches without requiring predefined histological regions. Pseudo-temporal continuum inference of these profiles reconstructed a continuous axis that reflected the spatial progression of fibrotic remodeling from relatively preserved alveolar regions to fibrotic and airway-like remodeled regions. Within this spatial dataset, we mapped coordinated changes in epithelial states, local microenvironments, epithelial intracellular pathway activities, and directional interactions with neighboring cell types along the same axis. Our findings provide a spatial framework that generates testable hypotheses for progressive epithelial niche remodeling in IPF.

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

KEPLA: A Knowledge-Enhanced Deep Learning Framework for Accurate Protein-Ligand Binding Affinity Prediction

Authors:
Han Liu↗Keyan Ding↗Peilin Chen↗Yinwei Wei↗Liqiang Nie↗Dapeng Wu↗Shiqi Wang↗

arXiv:2506.13196v5 Announce Type: replace Abstract: Accurate prediction of protein-ligand binding affinity is critical for drug discovery. While recent deep learning approaches have demonstrated promising results, they often rely solely on structural features of proteins and ligands, overlooking their valuable biochemical knowledge associated with binding affinity. To address this limitation, we propose KEPLA, a novel deep learning framework that explicitly integrates prior knowledge from Gene Ontology and ligand properties to enhance prediction performance. KEPLA takes protein sequences and ligand molecular graphs as input and optimizes two complementary objectives: (1) aligning global representations with knowledge graph relations to capture domain-specific biochemical insights, and (2) leveraging cross attention between local representations to construct fine-grained joint embeddings for prediction. Experiments on two benchmark datasets across both in-domain and cross-domain scenarios demonstrate that KEPLA consistently outperforms state-of-the-art baselines. Furthermore, interpretability analyses based on knowledge graph relations and cross attention maps provide valuable insights into the underlying predictive mechanisms.

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07.
Nature (Science) 2026-06-17

Fast formation to reinforce lithium-rich cathodes

Authors:
Mengjian Fan↗

Formation in lithium-ion battery manufacturing typically involves low-rate charge–discharge cycles to establish stable electrode–electrolyte interfaces—a time-consuming process1–4. Here, our findings on lithium-rich layered oxide cathodes challenge the necessity of conventional formation, which can even shorten battery lifespan. Fast formation, on the other hand, reduces production cost and enhances capacity and stability. Multiscale synchrotron-based techniques show that residual lithium ions after the initial charge are critical for subsequent structural evolution and cycling performance. Deep lithium de-intercalation causes severe structural degradation and capacity loss due to the inherently fragile lithium-deficient matrix. By contrast, the residual lithium ions from fast formation enhance reversibility through a self-pinning effect, preventing pernicious lattice deformation and reinforcing the ion-storage framework. Adjusting the initial charge current density from 0.2 C to 2 C improves reversible capacity by 20% and extends cycle life by more than 36%. This approach can also be extended to other electrode systems, providing insights for more-efficient battery production. Fast formation in lithium-ion batteries outperforms conventional slow formation, lowering costs and improving battery capacity, stability and cycle life, offering broader application to electrode systems.

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08.
arXiv (CS.CV) 2026-06-15

SinGeo: Unlock Single Model's Potential for Robust Cross-View Geo-Localization

Authors:
Yang Chen↗Xieyuanli Chen↗Junxiang Li↗Jie Tang↗Tao Wu↗

Robust cross-view geo-localization (CVGL) remains challenging despite the surge in recent progress. Existing methods still rely on field-of-view (FoV)-specific training paradigms, where models are optimized under a fixed FoV but collapse when tested on unseen FoVs and unknown orientations. This limitation necessitates deploying multiple models to cover diverse variations. Although studies have explored dynamic FoV training by simply randomizing FoVs, they failed to achieve robustness across diverse conditions – implicitly assuming all FoVs are equally difficult. To address this gap, we present SinGeo, a simple yet powerful framework that enables a single model to realize robust cross-view geo-localization without additional modules or explicit transformations. SinGeo employs a dual discriminative learning architecture that enhances intra-view discriminability within both ground and satellite branches, and is the first to introduce a curriculum learning strategy to achieve robust CVGL. Extensive evaluations on four benchmark datasets reveal that SinGeo sets state-of-the-art (SOTA) results under diverse conditions, and notably outperforms methods specifically trained for extreme FoVs. Beyond superior performance, SinGeo also exhibits cross-architecture transferability. Furthermore, we propose a consistency evaluation method to quantitatively assess model stability under varying views, providing an explainable perspective for understanding and advancing robustness in future CVGL research. Codes will be available upon acceptance.

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09.
medRxiv (Medicine) 2026-06-16

MRMU: A New Paradigm for Mendelian Randomization by Accounting for Measured Covariates and Unmeasured Confounders

Authors:
Hu↗Xiao↗Huang↗Wang↗Zhao↗Yang↗

Mendelian randomization (MR) is a powerful approach for causal inference, however, its reliability is frequently compromised by unadjusted covariates and unmeasured confounders, such as unmeasured pleiotropy and sample structure. To address these challenges, we introduce MRMU, a novel paradigm for the MR framework. Unlike traditional single-variable or multivariable MR methods, MRMU selects instrumental variables only from the exposure of interest and estimates one exposure effect at a time, while jointly accounting for measured covariates and unmeasured confounders. This design improves the reliability of MR analyses. In simulations and real data, MRMU achieved better type I error control, higher statistical power, and more accurate effect estimation than existing MR methods. Applying to coronary artery disease (CAD), MRMU identified robust cardiometabolic risk factors, including LDL-C, APOB, systolic blood pressure, body mass index, and smoking initiation, with consistent evidence across multiple CAD datasets. In contrast, traits such as HDL-C, height, and educational attainment, which were found to be significant by existing MR methods, were no longer supported by MRMU. MRMU further supported blood pressure-related traits, rather than lipid traits, as the more relevant pathway linking urate to CAD. Finally, by integrating large-scale plasma proteomics data, MRMU identified candidate CAD drug targets beyond established HMGCR- and PCSK9-related pathways, highlighting its utility for therapeutic target prioritization.

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10.
arXiv (CS.CV) 2026-06-16

Segmentation-based Detection for Efficient Multi-Task Spacecraft Perception

Authors:
Sivaperuman Muniyasamy↗Surendar Devasundaram↗

Vision-based perception is fundamental to Space Situational Awareness and autonomous on-orbit operations such as rendezvous, docking, servicing, and navigation. However, progress in this area is limited by the scarcity of annotated space imagery and by challenging visual-domain characteristics including severe illumination changes, low signal-to-noise ratio, and high contrast. We address Stream 1 of the SPARK 2026 Challenge, which requires a single model for spacecraft classification, detection, and fine-grained component segmentation across multiple target types. We propose a compact architecture that integrates a MobileNetV3 encoder with a U-Net-style decoder, combining computational efficiency with accurate dense prediction. Detection is derived analytically from the union of predicted component masks, avoiding a separate bounding-box regression head in the single-spacecraft setting. Our method achieved an overall leaderboard score of 0.9482, with task-specific scores of 1.0000 in classification, 0.9788 in detection, and 0.8917 in segmentation. The proposed approach ranked second overall in the SPARK 2026 Challenge, demonstrating that lightweight encoder-decoder architectures can deliver strong multi-task performance for practical onboard space vision systems.

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11.
bioRxiv (Bioinfo) 2026-06-16

Infectious Disease Forecasting via Physics-Informed Machine Learning

Authors:
Hart↗J. C↗Smith↗McMahan↗Rennert↗

Infectious disease transmission evolves as a dynamic process shaped by biological mechanisms, population behavior, and intervention policies, yet public health responses are often driven by lagging indicators. Accurate short- and long-term disease forecasting is essential for the timely deployment of intervention strategies, healthcare capacity planning, and uncertainty-aware, risk-informed decision-making. To address this challenge, three broad classes of forecasting models have traditionally been used: statistical, machine learning, and mechanistic approaches. However, each of these modeling paradigms faces fundamental limitations. In particular, traditional statistical models often lack the flexibility needed to capture complex disease dynamics, machine learning approaches require large, high-quality data streams, and mechanistic models are notoriously difficult to calibrate. To overcome these challenges, we propose a novel physics-informed machine learning (PIML) framework for forecasting infectious disease dynamics. Our approach simultaneously forecasts new case and hospitalization counts, along with other key epidemiological quantities such as the time-varying reproduction number. This is achieved through the design of a machine learning model and estimation strategy regularized by a system of differential equations that encode disease dynamics of the SIHR model, thereby bridging the gap between purely data-driven and mechanistic models. We demonstrate the proposed methodology through in-depth numerical studies and an application to COVID-19 data collected in the state of South Carolina.

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13.
arXiv (CS.CL) 2026-06-15

FineDialFact: A benchmark for Fine-grained Dialogue Fact Verification

Authors:
Xiangyan Chen↗Yufeng Li↗Yujian Gan↗Arkaitz Zubiaga↗Matthew Purver↗

Large language models are known to produce hallucinations - factually incorrect or fabricated information - which poses significant challenges for many natural language processing applications, such as dialogue systems. As a result, detecting hallucinations has become a critical area of research. Current approaches to hallucination detection in dialogue systems primarily focus on verifying the factual consistency of generated responses. However, these responses often contain a mix of accurate, inaccurate or non-verifiable facts, making the use of a single factual label overly simplistic and coarse-grained. In this paper, we introduce a benchmark, FineDialFact, for fine-grained dialogue fact verification, which involves verifying atomic facts extracted from dialogue responses. To support this, we construct a dataset based on publicly available dialogue datasets and evaluate it using various baseline methods. Experimental results demonstrate that methods incorporating Chain-of-Thought reasoning can enhance performance in dialogue fact verification. Despite this, the best F1-score achieved on the HybriDialogue, an open-domain dialogue dataset, is only 0.74, indicating that the benchmark remains a challenging task for future research. We release our dataset and code at https://github.com/XiangyanChen/FineDialFact.

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14.
arXiv (quant-ph) 2026-06-17

Impact of Network Constraints on Fault-Tolerant Distributed Quantum Computing

Authors:
Eneet Kaur↗Shahrooz Pouryousef↗Nitish Kumar Chandra↗Hassan Shapourian↗Jiapeng Zhao↗Ramana Kompella↗Reza Nejabati↗

arXiv:2606.17495v1 Announce Type: new Abstract: As we move towards scalable and modular quantum computing, quantum data centres become imperative. Existing analyses typically treat network constraints in isolation or through simplified models, leaving the interplay between error correction operations and communication resources underexplored. In this work, we present an end-to-end simulation framework that jointly models surface-code operations, internal QPU connectivity, and realistic network constraints including finite entanglement generation rates, limited communication qubits, and bandwidth contention, producing execution latency, from which logical error rate estimates are obtained. The framework is modular by design, allowing individual components such as routing heuristics, scheduling policies, and network topologies to be independently replaced. Numerical evaluation reveals distinct operating regimes in which the optimal resource allocation and code distance selection shift depending on the network characteristics. These results point to tradeoffs in the design of distributed quantum computing architectures that are not visible when computation and communication are modeled separately.

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

Schützen: Evaluating LLM Safety in Bulgarian and German Contexts

Authors:
Kiril Georgiev↗Yuxia Wang↗Dimitar Iliyanov Dimitrov↗Preslav Nakov↗Ivan Koychev↗

Large language models are increasingly deployed across professional domains, bringing hard-to-predict risks, including the generation of harmful or disrespectful content. Although substantial progress has been made in developing safety evaluation datasets, existing resources remain overwhelmingly English- and Chinese-centric. This limitation is particularly pronounced when evaluating languages that operate within shared sociocultural, legal, and ethical contexts. To address this gap, we introduce Sch\"{u}tzen: a German–Bulgarian safety dataset designed to assess model answerability under risk, covering both a low-resource language (Bulgarian) and a high-resource language (German). Experiments with multilingual and language-specific LLMs reveal pronounced cross-language differences in safety behavior, highlighting the necessity of tailored, region-specific evaluation resources to support the responsible deployment of LLMs in Germany and Bulgaria. Datasets and code are available at https://github.com/xnlp-lab/Schutzen. Warning: this paper contains examples that may be offensive, harmful, or biased.

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

Assessing Predictive Models for Fairness Based on Movement Patterns

Authors:
Francesco Lettich↗Mario A. Nascimento↗Chiara Pugliese↗Chiara Renso↗

arXiv:2605.23234v3 Announce Type: replace Abstract: Assessing the spatial fairness of predictive models involves establishing whether they are statistically penalizing (favoring) individuals associated with certain geographical locations. Literature on this topic makes the fundamental assumption that each individual is assigned to a single geographical location (e.g., place of residence). However, fairness with respect to the set of locations where one has been, i.e., their movement patterns over different regions, also matters when fairness is considered. Consequently, we argue that it is necessary to generalize the notion of spatial fairness to also include movement patterns, leading to the novel problem of assessing predictive models for fairness relative to the movements of individuals. To deal with this problem, we propose an approach that first associates the movements of individuals to certain geographic regions, considering multiple spatial partitions with different resolutions and alignments, and then employs a suitable spatial scan statistic to assess whether a predictive model is fair based on movement patterns. In the experimental evaluation, we study the performance of our approach over thousands of synthetic unfair datasets, showing that it is effective at detecting this new type of unfairness and at retrieving the set of objects treated unfairly, while localization performance exhibits a consistent multi-resolution trade-off.

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

P3B3: A Multi-Turn Conversational Benchmark for Measuring European and Brazilian Portuguese Variety Bias in LLMs

Authors:
Rafael Ferreira↗In\^es Vieira↗In\^es Calvo↗James Furtado↗Iago Paulo↗Diogo Tavares↗Diogo Gl\'oria-Silva↗David Semedo↗Jo\~ao Magalh\~aes↗

As Large Language Models (LLMs) become embedded in everyday communication, capturing regional linguistic variation is essential for reliable and equitable language use. In Portuguese, European (pt-PT) and Brazilian (pt-BR) varieties remain unevenly represented, with pt-BR dominating in data quantity, while LLM preference for Portuguese variants remains underexplored. To address this gap, we introduce P3B3, an expert-curated language variety agnostic benchmark of conversational prompts, along with an evaluation framework for measuring variety bias and controllability. Experiments on several models show that most LLMs exhibit a strong bias toward pt-BR, with variation in controllability across models. These results highlight the need for more balanced multilingual representation across language varieties.

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18.
bioRxiv (Bioinfo) 2026-06-12

ProMiSE: Protein Multi-State Evaluation Benchmark in Biological Contexts

Authors:
Ku↗Kim↗Park↗Seok↗

Proteins are inherently dynamic, with biological functions often emerging from transitions between multiple conformational states. While recent breakthroughs have largely addressed the static structure prediction problem, no systematic benchmark exists to demonstrate how well current models capture functionally relevant dynamics. We introduce ProMiSE, the first benchmark that provides both a dataset and an evaluation scheme, based on native biological assemblies and integrating major conformational change mechanisms - intrinsic, ligand-induced, and protein-induced - within a single curated dataset. We conducted a comprehensive evaluation of state-of-the-art structure prediction models, including AlphaFold3 and recent generative approaches. Our findings reveal that current models exhibit a limited ability to sample intrinsic multi-states and are often insensitive to biological context in induced scenarios. Internal representation analysis suggests that training-data exposure can shift predictions toward dominant conformational states over alternative biologically relevant states, primarily at the structure module. In contrast, results from BioEmu indicate that reducing decoding-stage bias can substantially improve multi-state sampling without major changes to upstream pair representations.

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

Patcher: Post-Hoc Patching of Backdoored Large Language Models

Authors:
Anjun Gao↗Yueyang Quan↗Yufei Xia↗Zhuqing Liu↗Minghong Fang↗

arXiv:2606.02995v2 Announce Type: replace-cross Abstract: Large language models remain vulnerable to jailbreak backdoor attacks, where adversaries poison safety alignment data to embed hidden triggers that bypass safety mechanisms. Existing defenses often require comprehensive attack information or multiple triggered examples, making them impractical when defenders only observe a single reported failure case without knowing whether it stems from a backdoor attack or a natural alignment bug. This paper presents Patcher, a post-hoc defense framework that repairs backdoored language models using only a single reported failure case and the model parameters. Patcher operates in two stages. First, it localizes backdoor triggers by computing response-conditioned gradient-based saliency scores and applying adaptive clustering to separate triggers from benign context. Second, it patches the model through a constrained fine-tuning objective that breaks the trigger-response association while preserving benign-task utility and robustness to non-triggered jailbreak attacks through KL-divergence constraints. We conduct extensive evaluations across multiple backdoor attack strategies and demonstrate that Patcher successfully localizes triggers and neutralizes backdoors while maintaining model utility. We further show robustness against adaptive attacks designed to evade our defense. This work represents a significant step toward practical defenses against training-time attacks in deployed language models.

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20.
arXiv (quant-ph) 2026-06-19

Single-Step Phase-Engineered Pulse for Active Readout Cavity Reset in Superconducting Circuits

Authors:
Ren-Ze Zhao↗Ze-An Zhao↗Tian-Le Wang↗Peng Wang↗Sheng Zhang↗Xiao-Yan Yang↗Hai-Feng Zhang↗Zhi-Fei Li↗Yuan Wu↗Sheng-Ri Liu↗Peng Duan↗Guo-Ping Guo↗…

arXiv:2512.08393v2 Announce Type: replace Abstract: In a circuit QED architecture, we experimentally demonstrate a hardware-efficient and qubit-state-dependent Single-Step Phase-Engineered (SSPE) pulse scheme for actively depopulating a readout cavity. The protocol appends a reset segment with tailored amplitude and phase to a standard square readout pulse. Within the linear-response regime, the optimal reset amplitude scales proportionally with the readout amplitude, while the optimal reset phase remains invariant, significantly simplifying the experimental calibration procedure. Time-resolved measurements of the cavity photon number dynamics demonstrate that the SSPE scheme significantly outperforms the CLEAR protocol in terms of reset speed. Crucially, this approach enables arbitrarily fast, overshoot-free depletion of the cavity photon population, with the ultimate reset rate constrained by the finite analog bandwidth of the measurement chain. Furthermore, a comprehensive evaluation of the QND nature demonstrates that the SSPE scheme introduces no additional non-QND measurement errors. It exhibits non-QNDness comparable to both the free-decay and CLEAR protocols, with residual errors predominantly governed by state switching induced by qubit relaxation during the readout process. Thses results establish the SSPE scheme as a practical and scalable approach for achieving rapid and smooth cavity reset in superconducting quantum circuits.

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21.
arXiv (CS.LG) 2026-06-11

Categorical Robustness Assessment for Machine Learning based Network Intrusion Detection Systems

Authors:
Mayank Raj↗Nathaniel D. Bastian↗Lance Fiondella↗Gokhan Kul↗

arXiv:2606.12075v1 Announce Type: cross Abstract: Network Intrusion Detection Systems (NIDS) heavily utlize Machine Learning (ML) but ML models can be manipulated via adversarial attacks. These attacks add carefully crafted perturbations to network traffic data that leads to misclassifications. While prior work has demonstrated adversarial vulnerabilities in isolated settings, systematic cross-architecture as well as class and category of attack based comparisons under controlled attack conditions remain limited, leaving practitioners without clear guidance on which models to deploy in adversarial environments. This paper asks a simple question: what type of classifier architectures actually hold up when attackers try to manipulate the systems? We put three popular architectures through their paces: a 1D Convolutional Neural Network, a Long Short-Term Memory (LSTM) network, and a Random Forest (RF) ensemble. Using the ACI-IoT-2023 dataset (over 1.2 million samples spanning 12 attack types), we subject each model with FGSM and PGD adversarial attacks, which apply gradient-based perturbations in normalized feature space consistent with established adversarial ML evaluation protocols, at perturbation budgets ranging from $\epsilon=0.01$ to $\epsilon=0.1$. Surprisingly, Random Forest achieved near-perfect baseline accuracy (99.98\%), yet collapsed catastrophically under attack, dropping 73 percentage points at the smallest perturbation we tested. CNN, on the other hand, retained 95.5\% accuracy at $\epsilon=0.01$ and degraded gracefully as perturbations increased. LSTM fell somewhere in between. These findings flip the conventional wisdom where high baseline accuracy means nothing if a model shatters at the first sign of adversarial pressure. For practitioners deploying intrusion detection in adversarial environments, we recommend CNN-based architectures and provide scenario-specific deployment guidance.

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22.
bioRxiv (Bioinfo) 2026-06-19

OmniPath Metabo: chemical structures, interactions and mechanisms to study the metabolome

Authors:
Schaul↗Bai↗Franken↗Lawrence↗Palacio-Escat↗Bottazzi↗Carreno↗Daley↗Gul↗Sahin↗Mananes↗Bohar↗…

Mechanistic and functional analysis of omics data largely relies on the incorporation of prior knowledge; however, connecting metabolomics data and knowledge is a major methodological challenge. This is largely driven by the diverse prior knowledge being fragmented across many databases requiring the merging of different database records across chemical structures, identifiers, and varying levels of structural specificity. Hence, this limits mechanistic interpretation and functional characterisation of the metabolome. Here, we present OmniPath Metabo, a comprehensive, harmonized, metabolome-centric database covering metabolites, lipids, food-derived compounds, and small molecule drugs, along with their associated receptors, transporters, enzymes, reactions, allosteric regulators, and disease associations. OmniPath Metabo harmonizes attributes using controlled vocabularies and ontologies, structures and built-in cheminformatics to map identifiers and track ambiguity. OmniPath Metabo is built directly from 40+ original resources and is freely accessible via an interactive web app and API at metabo.omnipathdb.org. OmniPath Metabo enables dynamic, context-specific construction of subnetworks to serve dedicated purposes, such as cell-cell communication or integrated multi-omics metabolite-driven regulation, connecting reactions, allosteric regulation, metabolite-receptor and metabolite-transporter interactions. Combining it with the over 170 other resources in OmniPath, it can be used for integrated networks of signaling, gene regulation, and metabolism. We showcase the application of OmniPath Metabo by analysing publicly available metabolomics data of lung cancer cell lines and metabolic footprints to mutational patterns. In summary, OmniPath Metabo transforms fragmented resources into a harmonised prior knowledge framework for a mechanistic and functional analysis of the metabolome.

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

Evaluation Sovereignty in Metadata-Driven Classification: A Multi-Track Framework for Weakly Supervised Information Systems

Authors:
Raymond Vasquez↗

arXiv:2606.13436v1 Announce Type: new Abstract: Evaluation in machine learning is typically treated as a neutral measurement process. However, in operational information systems, evaluation outcomes are often conditioned by the processes used to generate labels. This paper does not seek to improve classification performance. Instead, it examines the validity of performance measurement under differing label-authority regimes. This issue is particularly relevant in large-scale metadata-driven systems, where labels are often incomplete, inconsistent, or weakly supervised. We introduce evaluation sovereignty, defined as the degree to which performance metrics are independent of label authority and supervision regime, and propose a multi-track evaluation framework that systematically varies training and evaluation label sources. Using hierarchical multi-label classification on large-scale scientific metadata, we demonstrate that models exhibiting strong performance under operational ("silver") evaluation degrade substantially under independent ("gold") evaluation, particularly for fine-grained classification. For example, Micro-F1 decreases from approximately 0.54 to 0.03. Notably, ranking-based metrics remain above baseline, revealing a divergence between latent model signal and classification validity. These findings suggest that commonly reported performance metrics may reflect alignment with labeling processes rather than true predictive capability. We therefore reconceptualize evaluation validity as a system-level property shaped by label governance and provide a practical methodology for auditing intelligent systems operating under weak supervision.

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24.
bioRxiv (Bioinfo) 2026-06-11

Combinatorial docking and molecular generation to navigate over 100-billion molecules for prospective ligand discovery

Authors:
Zhang↗Yang↗Chen↗Lam↗Bryant↗Pidathala↗Wang↗Moroz↗Radchenko↗Alon↗Lee↗C.-H↗…

Commercially available make-on-demand libraries now exceed 100 billion compounds, requiring over 50 years to screen on 2,000 CPU cores using conventional docking. We present two complementary approaches to address this challenge. CombiDOCK, a combinatorial docking framework, enables exhaustive screening at the 100-billion scale within 40 days. MINT-Dock, a generative framework, accelerates navigation of this space by integrating CombiDOCK with Monte Carlo Tree Search. Benchmarked on 46 diverse targets, CombiDOCK matched full-molecule docking accuracy, and MINT-Dock achieved a 4,800-fold enrichment over random selection. Compared with prior billion-scale brute-force campaigns against {sigma}2, VMAT2, and VAChT, prospective CombiDOCK screens of the 100-billion-molecule library yielded higher hit rates and more potent ligands, while MINT-Dock achieved comparable outcomes across single- and multi-target objectives with >20-fold computational cost reductions. Docking-predicted poses of the best VAChT-binding compounds were confirmed by cryo-EM structures. These methods provide exhaustive and generative paths for navigating the trillion-molecule frontier of drug discovery.

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25.
arXiv (CS.AI) 2026-06-16

MASCOT-Android: A Curated Dataset and Automated Collection Pipeline for Android Malware Source Code Specimens

Authors:
Bojing Li↗Duo Zhong↗Prajna Bhandary↗Raguvir S↗Charles Maxa↗Robert J Joyce↗Charles Nicholas↗

arXiv:2606.16072v1 Announce Type: cross Abstract: Compared with binaries and decompiled code, malware source code more directly reflects the attackers' original intent. However, the scarcity of source code and the high cost of manual review make such datasets difficult to build and maintain. We propose MASCOT-Android, a curated dataset of Android malware source code and an automated collection framework for scalable malware source code discovery on GitHub. A key finding of our work is that repository-level documentation alone provides a strong signal for malware source code collection. Our model extracts character-level TF-IDF features from 8,772 malware and 25,747 benign README documents and trains a LinearSVC classifier to distinguish malware repositories. This README-only model achieves an accuracy of 96.28\% and an FPR of 1.06\% in local evaluation. In addition, the model outputs confidence scores, allowing users to adjust the decision threshold to balance FPR and coverage, which is practical in real-world malware source code collection.

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