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01.
arXiv (CS.CV) 2026-06-11

FOCUS on Contamination: Hydrology-Informed Noise-Aware Learning for Geospatial PFAS Mapping

Per- and polyfluoroalkyl substances (PFAS) are persistent environmental contaminants with significant public health impacts, yet large-scale monitoring remains severely limited due to the high cost and logistical challenges of field sampling. The lack of samples leads to difficulty simulating their spread with physical models and limited scientific understanding of PFAS transport in surface waters. Yet, rich geospatial and satellite-derived data describing land cover, hydrology, and industrial activity are widely available. We introduce FOCUS, a geospatial deep learning framework for PFAS contamination mapping that integrates sparse PFAS observations with large-scale environmental context, including priors derived from hydrological connectivity, land cover, source proximity, and sampling distance. These priors are integrated into a principled, noise-aware loss, yielding a robust training objective under sparse labels. Across extensive ablations, robustness analyses, and real-world validation, FOCUS consistently outperforms baselines including sparse segmentation, Kriging, and pollutant transport simulations, while preserving spatial coherence and scalability over large regions. Our results demonstrate how AI can support environmental science by providing screening-level risk maps that prioritize follow-up sampling and help connect potential sources to surface-water contamination patterns in the absence of complete physical models.

02.
bioRxiv (Bioinfo) 2026-06-17

MetaHarmonizer: robust biomedical metadata harmonization and a contamination control for inflated LLM performance on public benchmarks

Public biomedical repositories hold substantial reuse potential, but inconsistent metadata routinely blocks integration across studies. Recent LLM-based harmonization approaches address scale but suffer from non-determinism, hallucinated ontology terms, and, in their highest-accuracy configurations, dependence on proprietary APIs or labeled fine-tuning data. A more fundamental concern is that LLM accuracies on widely-used public benchmarks may substantially inflate transferable capability: under a contamination-controlled evaluation protocol we developed, the apparent LLM-only advantage on the GDC schema-mapping benchmark is inverted, and three out of five LLMs recover 80 -100% of GDC identifiers from zero-schema context, suggesting direct memorization. Building on this insight, we present MetaHarmonizer, an automated metadata harmonization system designed to be robust by construction: SchemaMapper aligns attribute names across schemas, and OntologyMapper standardizes values to controlled vocabularies. Both modules implement a multi-stage cascade that escalates to more resource-intensive methods only when earlier stages fall short, with all candidates grounded in pre-defined controlled vocabularies to preclude hallucinated outputs and LLMs used only as bounded preprocessing components rather than inference-time dependencies. On the GDC schema-matching benchmark, SchemaMapper with the deployment-optimized LLM-generated alias dictionary achieved 71.6% Top-1 accuracy and the higher Recall@GT than Magneto bipartite variants, recovering significantly more ground-truth mappings; with the best performing alias dictionary, it reached the highest Top-1/Top-5/Recall@GT, and also matched the best Magneto reranker (fine-tuned LLM-reranker) on MRR; and it also outperforms LLM-only performance under contamination-controlled conditions. On four EFO benchmarks, OntologyMapper achieved 77.9 - 95.5% Top-1 accuracy, outperforming text2term by up to 16.4 pp and direct LLM inference (against the smaller corpus) by 19.2 pp because memorization is not a viable shortcut for this task. Across both modules, calibrated confidence scores separate correct from incorrect predictions (AUC 0.73 - 0.94), enabling principled human-in-the-loop triage. Inference is fully local, deterministic, and computationally efficient - seconds on schema mapping and under a minute for ontology mapping of up to ~7,000 terms against the pre-indexed 33,230-term corpus. Released as a Python package with a domain-agnostic architecture, MetaHarmonizer provides a scalable foundation for improving the FAIRness of biomedical data and enabling cross-study integration, alongside an evaluation methodology applicable to any LLM-augmented bioinformatics benchmark built on public benchmarks.

03.
arXiv (CS.AI) 2026-06-16

Optimising Temporary Accommodation Placement Across London with AI-Powered SaaS in E-Governance Systems

arXiv:2606.16652v1 Announce Type: cross Abstract: Temporary accommodation has become a major fiscal and administrative pressure for English local authorities, particularly in London, where demand and costs have risen sharply. This paper documents the creation and use of DOMUS, a cloud-based, AI-enabled decision-support system built from scratch at the University of East London and customised for the needs of London Borough of Newham to support statutory Temporary accommodation placement. DOMUS integrates household case records, policy-constrained affordability and suitability rules, and live private-rental listings within a single governance-aligned workflow. The system combines transparent, rule-based filtering with large language model-assisted search to standardise the application of bedroom need, affordability thresholds, geographic preferences, and accessibility requirements, while preserving officer discretion and audibility. Household and property attributes are encoded into policy-consistent representations prior to AI-assisted ranking and explanation. A pilot deployment in Newham's secure environment evaluated operational performance relative to manual workflows. Results indicate substantial reductions in search time, improved adherence to key placement constraints, and high staff satisfaction, while maintaining statutory compliance and role-based accountability. Beyond TA, the paper frames DOMUS as replicable digital public infrastructure: a modular, cloud-native Software-as-a-Service architecture that can be deployed across other UK boroughs and adapted to other public administration tasks characterised by scarcity, rule-bound eligibility, and high stakes. The findings demonstrate the feasibility of scalable, ethically governed AI deployment in local government and contribute to debates on AI-enabled public value creation in e-governance.

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

Diffusion Policy Optimization without Drifting Apart

arXiv:2606.13795v1 Announce Type: new Abstract: RL post-training has become increasingly pivotal for improving diffusion policies, but existing diffusion policy-gradient methods are often unstable and cannot achieve reliable policy improvement. We identify the cause as the double-drift phenomenon: optimizing a variational surrogate can let the ELBO separate from the true log-likelihood, which then makes the resulting proxy policy gradient misaligned with the true policy gradient of expected return. We propose DiPOD, a diffusion policy optimization framework that maintains tight-bound behavior throughout training by interleaving self-distillation with policy-improving gradient updates. This leads to a simple and practical algorithm: augmenting each diffusion policy-gradient update with an on-policy ELBO regularizer. Across diffusion language model post-training and continuous-control diffusion policies, DiPOD substantially stabilizes training and reaches higher rewards than previous methods.

05.
arXiv (CS.CL) 2026-06-16

SAMark: A Self-Anchored Text Watermarking with Paragraph-Level Paraphrase Robustness

Semantic-level watermarking (SWM) improves robustness against text modifications by treating sentences as the basic unit. However, robustness to paragraph-level paraphrasing remains difficult because such attacks globally disrupt watermark signals by changing sentence order. In this work, we propose SAMark, a self-anchored watermarking framework that removes the dependency on sentence order by establishing a step-independent green region in semantic space. To improve detectability, we introduce a multi-channel hyperbolic scoring mechanism that amplifies watermark signals while suppressing noise from weakly aligned candidates. We further propose a diversity-aware filtering strategy that combines hard filtering with soft regularization, extending beyond simple n-gram repetition filters to address semantic redundancy. Experimental results show that SAMark achieves up to 90.2% TP@FP1% under typical paragraph-level paraphrasing attacks, outperforming the strongest prior baseline by more than 30% on average, while maintaining generation quality competitive with unwatermarked text and breaking the robustness-quality trade-off that limits prior methods.

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

Quantum statistical enhancement of collective behaviour in a bosonic active Ising model

arXiv:2606.18091v1 Announce Type: new Abstract: Collective behaviour such as flocking (the collective motion of a spontaneously formed group along a common direction) or aster formation (the binding of opposing flocks, inhibiting each others motion) are intriguing emergent phenomena in active systems with local alignment rules. Until recently, their occurrence was mainly studied for classical systems, a prime example being the active Ising model (AIM), which translates the main ingredients of flocking and aster formation (i.e., alignment and self-propulsion) to a lattice framework. Here we introduce and study a one-dimensional (1D) quantum lattice variant of the AIM, based on ideal bosons with a spin degree of freedom. We find that both the collective behaviours of the 1D classical model, flocking and aster formation, are markedly enhanced by the bosonic quantum statistics. This contrasts with a recent quantum generalization of the AIM based onto hard-core bosons [Khasseh et al., Phys. Rev. Lett. 135, 248302 (2025)], where flocking, but neither its quantum-statistical stabilization nor aster states were observed as a consequence of interactions. Moreover, we investigate the competition of this quantum statistical stabilization of collective phases with their suppression by the quantum fluctuations induced by a transverse external magnetic field.

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

MA-SBI: Misspecification-Aware Simulation-Based Inference via Side-Channel Guidance

arXiv:2606.16923v1 Announce Type: new Abstract: Simulation-based inference (SBI) of latent parameters is often hindered by simulator misspecification, the mismatch between simulated and real-world observations caused by inherent modeling simplifications. RoPE, the recent state-of-the-art for robust SBI, addresses this through optimal transport between learned representations of real and simulated observations, but requires ground-truth parameter calibration pairs that are typically unavailable in the very settings where SBI is needed. What practitioners do have is unstructured side-information such as regime labels, instruction text, and policy bulletins. We propose Misspecification-Aware Simulation-Based Inference (MA-SBI), a calibration-free framework that turns this side-channel into a posterior correction. A learned corrector maps side-channel text to an observation-space shift applied before any pre-trained amortized posterior, requiring no retraining and no parameter ground-truth. Our main theorem bounds achievable bias reduction by the mutual information between misspecification and side-channel, with a non-vacuous constant that extends to all sub-Gaussian noise via Donsker-Varadhan. On hide-the-calibration benchmarks, MA-SBI with text alone matches the oracle posterior across 10 seeds and two backbones (TOST equivalence), while RoPE given more data does not. The two approaches are complementary: where misspecification is structural and recoverable from parameter pairs, RoPE dominates, as the theory predicts. A stochastic variant improves posterior-predictive log-likelihood on real COVID and OxCGRT epidemiological data, and correctly leaves the posterior unchanged on a well-specified cognitive-science corpus.

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

ORCA: A Platform for Open-Source Dexterity Research

arXiv:2606.14561v1 Announce Type: cross Abstract: Robotics manipulation research increasingly focuses on two-finger parallel grippers for their effectiveness, affordability, and ease of teleoperation. Grippers are nonetheless limited by their form factor, often requiring bimanual setups even for simple reorientation tasks. Anthropomorphic hands are a more natural platform for dexterous robot learning – closer to the human hand, and capable of learning from human video – yet they remain hard to use in learning research: even where open and accessible hand hardware exists, the software for control, simulation, teleoperation, and retargeting is scattered in one-off code bases, and largely disconnected from the robot-learning ecosystem. In this work, we introduce the \orca~learning stack, an open-source research stack for dexterity as a first-class robot learning domain. Our \orca~stack unifies low-level control, simulation, teleoperation from a range of consumer platforms, and hand retargeting, behind a single interface, and integrates natively with popular robot-learning frameworks such as \lerobot, so dexterous hand researchers can leverage the same data, training, and evaluation pipelines used for non-dexterous robot learning. We demonstrate a complete end-to-end workflow, collecting expert demonstrations of an in-hand reorientation task by teleoperation with a consumer-grade VR headset, training an autonomous policy with \lerobot, and evaluating the learned policy in a fully reproducible and observable setup. We open-source the entire stack as a shared, reproducible foundation for dexterous-manipulation research.

09.
arXiv (CS.AI) 2026-06-17

Querying an astronomical database using large language models: the ALeRCE text-to-SQL system

arXiv:2606.18108v1 Announce Type: cross Abstract: We develop a text-to-SQL (structured query language) system based on large language models (LLMs) using in-context learning and apply it to the Automatic Learning for the Rapid Classification of Events (ALeRCE) astronomical database. ALeRCE is a community broker for the Zwicky Transient Facility and the Vera C. Rubin Observatory. The system enables users to query the database in natural language (NL) and generates executable SQL queries. To develop and evaluate the system, we constructed a dataset of 110 NL/SQL pairs. We propose a step-by-step generation framework comprising four modules: schema linking, query classification, prompt decomposition, and self-correction. The performance of thirteen LLMs is evaluated using in-context learning and prompt engineering techniques. Text-to-SQL performance is assessed using the perfect-match (PM) rate for row identifiers (e.g., object identifiers) and column identifiers (i.e., column names). The proposed step-by-step framework consistently outperforms a direct-inference baseline, while the self-correction module consistently reduces execution errors. For Claude Opus 4.6, PM performance on row (column) identifiers is high for simple queries, reaching 0.97 (0.94), and decreases with query complexity to 0.44 (0.72) for medium queries and 0.59 (0.49) for hard queries. Among the thirteen evaluated models, the best-performing LLMs for the text-to-SQL task are Claude Opus 4.6, Gemini 2.5 Pro, Gemini 3 Flash, and GPT-5.2-Codex.

10.
arXiv (CS.LG) 2026-06-11

NetBurst: Event-Centric Forecasting of Bursty, Intermittent Time Series

arXiv:2510.22397v2 Announce Type: replace-cross Abstract: Network operators monitor their infrastructure by collecting telemetry data such as packet counts, byte rates, or flow volumes, yet answering the questions that effective operations demand – forecasting future load, diagnosing and characterizing anomalies, and searching for and retrieving historical precedents – requires more than raw measurements. Bridging this gap calls for learned representations: compact per-entity summaries that capture temporal dynamics from each entity's univariate time series. Time-series foundation models are the natural starting point, but they are designed for dense, periodic benchmark datasets – the mild statistical regime. However, network telemetry data inhabits the wild regime: operationally relevant events are rare, separated by variable-length stretches of low or no activity (``ebbs''), with intermittent bursts of heavy-tailed extremes (``tides''). We present NetBurst, an event-centric pipeline that collapses ebbs, separates each time series into a stream of burst timings and a stream of burst magnitudes, and learns a single representation serving all three operational tasks. Compared to the strongest competitors among eight baselines – including Amazon's Chronos-2 and Datadog's Toto – and across nine production telemetry configurations, NetBurst reduces median forecasting error by $1.3$–$116\times$ on wild-regime data with a $1.0$–$7.5\times$ better match to the true burst distribution, and matches baselines on mild-regime benchmarks. For characterizing anomalies, NetBurst produces balanced, well-spread clusters that are $16\times$ more describable in operator-familiar terms under a novel interpretability score, and cluster-filtered search delivers $7.5\times$ faster end-to-end retrieval.

11.
medRxiv (Medicine) 2026-06-22

Effectiveness of Stress Management to Reduce Stress Eating for Women: A Systematic Review and Meta-analysis of Intervention Studies

Objective: This systematic review and meta-analysis examined 1) the effects of stress management interventions on changes in stress eating for women, and 2) the longevity of these effects, by summarizing and assessing evidence from controlled and non-equivalent pretest-posttest intervention studies. Method: Five databases (PsycINFO, PubMed, Medline, Web of Science, CINAHL), existing sources, and grey literature were searched (February - June 2025). Studies that assessed stress eating or emotional eating, included a stress management intervention, and comprised at least 70% women were included. The primary outcome was reduction in stress eating. Data were pooled in meta-analyses using multi-level random-effects models and subset by follow-up period. Risk of bias was assessed via funnel plots and sensitivity analyses. Results: Sixty studies with 119 effect size estimates were included in the primary analysis. Pooled estimates indicated that stress management interventions significantly reduced stress eating (Hedges g = -0.4174, p < 0.001), with pre-post designs having larger effects than controlled trials. Subgroup analyses of follow-up periods found small effects in the short-term (before 3 months; Hedges g = -0.4202, p < 0.0001) and moderate effects for mid-term (3-6 months; Hedges g = -0.5886, p < 0.0001). Effects beyond 6 months were small and nonsignificant (Hedges g = -0.4370, p = 0.0660). Conclusion and Relevance: Stress management interventions appear to be effective for reducing stress eating for women, suggesting the potential to incorporate stress management in interventions targeting obesity. Effects may be only sustained 6 months post-intervention, suggesting the need for strategies to bolster long-term effectiveness.

12.
medRxiv (Medicine) 2026-06-23

Antibodies against influenza A/H1N1pdm2009 and B/Victoria strains but not A/H3N2 are increased in recent onset type 1 narcolepsy versus matched controls

Study Objectives: Onsets of Narcolepsy type-1 (NT1) increased following A/H1N1 vaccination with PandemrixTM in Europe and with A/H1N1pdm2009 infections in China and other countries. To test if other strains could trigger narcolepsy, we measured strain-specific antibodies in patients with recent onset NT1 compared to controls. Methods: Antibodies against hemagglutinin (HA) and neuraminidase (NA) were tested in 62 patients with very recent onset (onset and blood collection following a single flu season, mean +/- SEM: 0.44 +/- 0.06 years since onset) and 100 controls matched by age, sex, season and year of collection (2000-2025). Results were next extended to 181 recent onset patients (mean +/- SEM: 1.00 +/- 0.05 years) versus 260 controls, matched by sex, season and year, but having a slightly higher mean age. HA inhibition (HAI) and NA inhibition (NAI) assays were conducted using flu strains known to circulate during the corresponding flu seasons. HAI results are shown as % positive (titers >= 40) and NAI results as geometric mean titers. Odds ratio (OR) and coefficient were used to compare antibody titers in NT1 versus controls. The contribution of each assay to prediction was finally quantified in the larger sample set using Shapley decomposition. Results: NT1 patients had increased anti-HA and anti-NA antibodies against A/H1N1pdm2009 (anti-HA OR = 3.86, anti-NA coefficient = 0.35) and B/Victoria (anti-HA OR =1.90, anti-NA coefficient = 0.22), but not A/H1N1pre2009, A/H3N2, or B/Yamagata, independent of HLA-DQB1*06:02 status, age, sex, and flu season. Correlations between anti-HA and anti-NA antibodies titers were weak to moderate but significant (r2=-0.10 to 0.34). Multivariable model outperformed age-only baseline (McFadden R2 = 0.19 vs. 0.03; AUC = 0.79 vs. 0.64; likelihood-ratio test X2 = 51, p

13.
medRxiv (Medicine) 2026-06-22

Histologically validated diffusion MRI signatures of neuroinflammation and neurodegeneration in Alzheimer disease

Noninvasive neuroinflammation measurement remains a major barrier for Alzheimer disease (AD) therapeutics. We present generalized diffusion basis spectrum imaging (g-DBSI), a diffusion MRI framework that decomposes the tissue signal into biologically interpretable microstructural compartments. In postmortem Knight ADRC brains, g-DBSI-derived restricted isotropic fraction (RIF) and restricted anisotropic fraction (RAF) mapped cellularity and neurofilament density, while their ratio (RIF/RAF) tracked inflammatory cell density and peri-plaque amyloid-beta with higher specificity and regional consistency than RIF alone. In 112 living Knight ADRC participants stratified by PET amyloid, g-DBSI metrics showed amyloid-dependent trajectories: in low-amyloid individuals, RIF and RAF rose together with amyloid, consistent with early neuropil expansion and glial elaboration, whereas in high-amyloid individuals, RIF/RAF increased, and RAF declined, indicating established neuroinflammatory remodeling and neurofilament loss. CSF proteomics linked RIF/RAF to glia-enriched immune and vascular pathways, supporting g-DBSI as a clinically compatible MRI biomarker of neuroinflammation and neurodegeneration in AD.

14.
arXiv (CS.CV) 2026-06-15

Rethinking Global Average Pooling: Your Classifier Is Secretly a Multi-Instance Learner

Authors:

Modern image classifiers widely adopt global average pooling (GAP) followed by a linear classification head. This linearity ensures that the image-level logits equal the average of logits obtained by applying the classification head pointwise to the feature grid prior to GAP. Consequently, standard classifiers may inherently retain spatial class evidence that remains recoverable even when the image-level prediction is incorrect. This structure naturally suggests a multiple-instance learning (MIL) interpretation, where an image is viewed as a bag of spatial instances. Within this formulation, we demonstrate that standard classifiers trained with a single label per image can still learn the intended classification task in multi-object scenes. We further exploit this property to decompose image-level logits into a prediction grid, providing a post-hoc diagnostic to extract spatial class evidence that GAP otherwise obscures. Our systematic evaluation reveals that off-the-shelf models consistently recover the ground-truth class within foreground regions. The MIL interpretation further suggests that common classifier failures reflect known limitations of mean aggregation.

15.
arXiv (CS.CV) 2026-06-16

Geometric Action Model for Robot Policy Learning

Generalist robot policies must follow user instructions while reasoning about how objects, cameras, and robot actions interact in the 3D physical world. Recent vision-language-action models (VLAs) and video world-action models (WAMs) inherit strong semantic or temporal priors from large-scale foundation models, but they still operate primarily on 2D image frames or 2D-derived latent spaces, leaving implicit the 3D geometry required for contact-rich manipulation. We propose the Geometric Action Model (GAM), a language-conditioned manipulation policy that directly repurposes a pretrained geometric foundation model (GFM) as a shared substrate for perception, temporal prediction, and action decoding. GAM splits the GFM at an intermediate layer: the shallow layers serve as an observation encoder, and a causal future predictor inserted at the split layer forecasts future latent tokens conditioned on language, proprioception, and action history. The predicted future tokens are then routed through the remaining GFM blocks for feature propagation and decoding, allowing a single backbone to produce both future geometry and actions. This design equips the GFM with language-conditioned temporal world modeling through minimal architectural modification while preserving its rich geometric priors. Across a broad suite of simulation and real-robot manipulation benchmarks, GAM is more accurate, more robust, faster, and lighter than current foundation-model-scale baselines.

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

Characterizing Nash Equilibria in Zero-Sum Games: A Physics-Inspired, Parallelizable Approach with a Linear Number of Gradient Queries

arXiv:2507.11366v2 Announce Type: replace-cross Abstract: We study online optimization methods for zero-sum games, a fundamental problem in adversarial learning in machine learning, economics, and many other domains. Traditional methods approximate Nash equilibria (NE) using either regret-based methods (time-average convergence) or contraction-map-based methods (last-iterate convergence). We propose a new method based on Hamiltonian dynamics in physics and prove that it can characterize the set of NE in a finite (linear) number of iterations of alternating gradient descent in the unbounded setting, modulo degeneracy, a first in online optimization. Unlike standard methods for computing NE, our proposed approach can be parallelized and works with arbitrary learning rates, both firsts in algorithmic game theory. Experimentally, we support our results by showing our approach drastically outperforms standard methods.

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

Unifying Learning Dynamics and Generalization in Transformers Scaling Law

Authors:

The scaling law, a cornerstone of Large Language Model (LLM) development, predicts improvements in model performance with increasing computational resources. Yet, while empirically validated, its theoretical underpinnings remain poorly understood. This work formalizes the learning dynamics of transformer-based language models as an ordinary differential equation (ODE) system, then approximates this process to kernel behaviors. Departing from prior toy-model analyses, we rigorously analyze stochastic gradient descent (SGD) training for multi-layer transformers on sequence-to-sequence data with arbitrary data distribution, closely mirroring real-world conditions. Our analysis characterizes the convergence of generalization error to the irreducible risk as computational resources scale with data, especially during the optimization process. We establish matching upper and lower bounds on the excess risk, characterized by a distinct phase transition. In the initial optimization phase, the excess risk decays exponentially relative to the computational cost ${\sf C}$. However, once a specific resource allocation threshold is crossed, the system enters a statistical phase, where the generalization error follows a power-law decay of $\Theta(\mathsf{C}^{-1/7})$. These rates are certified by complementary lower bounds – statistical, via an information-theoretic two-point reduction, and optimization-side, via a first-order oracle argument – rendering the two-stage law tight up to constants, logarithmic factors, and a condition-number gap. Beyond this unified framework, our theory derives isolated scaling laws for model size, training time, and dataset size, elucidating how each variable independently governs the bounds of generalization.

18.
bioRxiv (Bioinfo) 2026-06-12

From Proteome Mining to Structural Validation: Phosphopyruvate Hydratase as a Structurally Tractable Drug Target in Kinetoplastid Parasites

Chagas disease, caused by Trypanosoma cruzi, demands novel therapeutic strategies that overcome the toxicity and limited efficacy of current treatments. To address this need, herein we report an integrative, target-centric strategy that combines parasite proteome mining, structural modeling, and experimental validation. Functional enrichment and druggability analyses identified phosphopyruvate hydratase (PPH) as a promising candidate due to its essential metabolic role and limited similarity to human homologs. Notably, proteome mining revealed the presence and conservation of PPH across kinetoplastid parasites, including Leishmania donovani, supporting its evaluation beyond T. cruzi. For the selected PPH sequences, AlphaFold-derived three-dimensional models underwent extensive molecular dynamics refinement, yielding stable conformational ensembles suitable for structure-based studies. Using this validated model, virtual screening of the Latin American Natural Products Database - LANaPDB - identified aptosimon as a top-ranked compound candidate. Molecular dynamics simulations further showed ligand-dependent binding behavior, suggesting alternative binding modes distinct from the canonical substrate configuration. In vitro assays demonstrated consistent antiparasitic activity against intracellular T. cruzi amastigotes (IC50 = 3.52 ug/mL) and Leishmania donovani promastigotes (IC50 = 13.06 ug/mL), supporting the biological relevance of the aptosimon-related lignan chemotype, hinokinin, across two kinetoplastid parasite models. Together, these results support PPH as a structurally tractable and biologically relevant candidate target, while identifying an aptosimon-related lignan chemotype, represented experimentally by hinokinin, as a cross-species antiparasitic scaffold that warrants further biochemical target-validation studies.

19.
bioRxiv (Bioinfo) 2026-06-22

Drug-Prot: A query system for statistical inference of drug effects and interactions in dynamic proteomic networks

Understanding drug effects and drug-drug interactions is essential for developing combination therapies. We present Drug-Prot, a computational framework that leverages large-scale perturbation proteomics to quantify causal drug effects, drug-drug interactions, and dynamic protein relationships. Using data from 63 single drugs and 59 drug combinations applied to 18 breast cancer cell lines at 6, 24, and 48 hours, Drug-Prot estimates drug effects on protein expression and reconstructs directed temporal protein dependency networks. The publicly available software enables targeted analyses of user-defined protein sets, substantially reducing the multiple-testing burden. Through an interactive web application, users obtain corrected p-values for single-drug and combination effects, directed temporal dependency networks, and downloadable results without requiring access to the underlying proteomic dataset. As a use case, we apply invariance-regularized Random Forests to triple-negative breast cancer cell lines to identify proteins associated with drug response. Querying these proteins in Drug-Prot reveals drug-specific and interaction effects at the protein-network level, illustrating how the framework links candidate causal protein features to actionable drug combinations.

20.
arXiv (CS.LG) 2026-06-12

Individual Control Barrier Functions-Guided Diffusion Model for Safe Offline Multi-Agent Reinforcement Learning

arXiv:2606.12640v1 Announce Type: new Abstract: Offline reinforcement learning allows control policies to be learned directly from data without online interaction, making it suitable for safety-critical tasks. Recent studies have applied diffusion models to offline reinforcement learning to leverage their strong capacity for modeling complex data distributions. However, existing approaches primarily focus on single-agent settings, leaving the safety challenges in multi-agent environments largely unexplored. In this work, we propose a safe offline multi-agent reinforcement learning algorithm that embeds neural individual control barrier functions into the diffusion model to enhance safety during trajectory generation, with control policies recovered through inverse dynamics. We evaluate our algorithm across diverse benchmarks, demonstrating substantial safety improvements while maintaining competitive rewards.

21.
arXiv (CS.AI) 2026-06-16

An AI Security Agent for University ACMIS: Multi-Vector Threat Detection and Automated Response

arXiv:2606.08270v2 Announce Type: replace-cross Abstract: University Academic Management Information Systems (ACMIS) are high-value targets for a wide spectrum of security threats including brute-force login attacks, payment fraud, privilege escalation, insider data theft, and academic integrity violations. Traditional rule-based intrusion detection systems are inadequate because many malicious activities are structurally indistinguishable from normal operations. This paper presents an AI-based security agent for ACMIS that combines supervised anomaly detection, behavioural analytics, and a natural language processing chatbot for secure password recovery. The agent monitors five operational layers: authentication, authorisation, financial transactions, user behaviour, and system health, and responds through a four-tier risk escalation framework. A modular architecture allows the core engine to be extended to other institutional systems. Experiments on a simulated ACMIS event log dataset of 147,922 sessions demonstrate a threat detection macro-average F1 of 0.966, compared to 0.156 for a rule-based baseline and 0.836 for a sequence-only (LSTM) baseline, with end-to-end critical-tier automated response latency under 1 ms on a single-node prototype. The integrated recovery chatbot achieves 97.1 percent identity verification accuracy and an 87.3 percent mass-reset attack detection rate with zero false positives on legitimate high volume recovery periods.

22.
PLOS Computational Biology 2026-06-01

On real-time calibrated prediction for complex model-based decision support in pandemics: Part 2

by Trevelyan J. McKinley, Daniel B. Williamson, Xiaoyu Xiong, James M. Salter, Robert Challen, Leon Danon, Ben Youngman, Doug McNeall Calibration of complex stochastic infectious disease models is challenging. These often have high-dimensional input and output spaces, with the models exhibiting complex, non-linear dynamics. Coupled with a paucity of necessary data, this results in a large number of non-ignorable hidden states that must be handled by the inference routine. Likelihood-based approaches to this missing data problem are very flexible, but challenging to scale, due to having to monitor and update these hidden states. Methods based on simulating the hidden states directly from the model-of-interest have an advantage that they are often more straightforward to code, and thus are easier to implement and adapt in real-time. However, these often require evaluating very large numbers of simulations, rendering them infeasible for many large-scale problems. We present a framework for using emulation-based methods to calibrate a large-scale, stochastic, age-structured, spatial meta-population model of COVID-19 transmission in England and Wales. By embedding a model discrepancy process into the simulation model, and combining this with particle filtering, we show that it is possible to calibrate complex models to high-dimensional data by emulating the log-likelihood surface instead of individual data points. The use of embedded model discrepancy also helps to alleviate other key challenges, such as the introduction of infection across space and time. We conclude with a discussion of major challenges remaining and key areas for future work.

23.
arXiv (CS.LG) 2026-06-11

GENERIC-FNO: Embedding Energy Conservation and Entropy Production into Fourier Neural Operators

arXiv:2606.08343v2 Announce Type: replace Abstract: We introduce GENERIC-FNO, the first neural operator to embed the full GENERIC (metriplectic) structure of nonequilibrium thermodynamics – reversible, energy-conserving dynamics and irreversible, entropy-producing dynamics coupled through the degeneracy conditions – directly in function space. Existing structure-preserving neural operators enforce at most a single conservation law or reversible (Hamiltonian) structure, while thermodynamically consistent learning has been confined to finite-dimensional, graph, or particle systems. GENERIC-FNO closes this gap: it learns the energy and entropy functionals as neural operators and parameterizes the Poisson and friction operators as diagonal Fourier multipliers sandwiched between rank-one projections that enforce the degeneracy conditions exactly, by construction, with no penalty term, update projection, or residual. The degeneracy identities hold to machine precision (residuals ~10^-13) for any initialization, dimension, or resolution, so the continuous-time dynamics conserve the learned energy and produce entropy exactly; the explicit time stepping adds only a small O(dt^2) drift (per-step residual ~10^-6). We further note that the (E,S,L,M) decomposition of a given flow is not unique, and introduce a gauge-invariant dissipation diagnostic separating reversible from dissipative dynamics independently of the learned functionals. Across three operator backbones (1D/2D FNOs and DeepONet) and four PDEs spanning reversible, dissipative, and mixed regimes, GENERIC-FNO preserves its exact structural guarantees zero-shot across a 4x super-resolution range (64 to 256), recovers the ground-truth ordering of physical dissipation, and is competitive with strong unconstrained and energy-penalized baselines, outperforming them on several dissipative and mixed problems at comparable or fewer parameters.

24.
arXiv (CS.AI) 2026-06-18

Benchmarking Action Spaces in Reinforcement Learning for Vision-based Robotic Manipulation

arXiv:2606.18594v1 Announce Type: cross Abstract: In real-world reinforcement learning (RL), the choice of action space can play a key role in shaping motion smoothness, safety, and overall task performance. In this study, we evaluate pose increment, pose velocity, joint position increment, and joint velocity across two vision-based manipulation tasks: object picking and pushing. We train policies in simulation and deploy them to the real world using sim-to-real transfer. We find that action-space representation indeed significantly affects sim-to-real performance. In particular, we find that the joint velocity action space is best for the vision-based picking and pushing tasks in terms of smoothness and final task performance. We also provide practical guidance for RL practitioners in choosing action spaces for both simulation and real-world experiments.

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arXiv (CS.AI) 2026-06-24

Agentic AI for Bilevel Long-Term Optimization of Policy-Driven Physical Layer Systems

arXiv:2606.24416v1 Announce Type: new Abstract: Network operators' changing policies, service requirements, and stringent real-time constraints render existing methods designed with fixed objectives and constraints ineffective. This paper presents Agentic long-term performance optimization (Agentic-LTPO), a nested bilevel optimization framework that can be applied to adaptive physical layer problem configuration. The key idea is to employ agentic AI to generate upper-level configurations in a bilevel optimization structure, where evolving operator policies, environment summaries, and historical experiences are translated into structured lower-level optimization problem configurations. The lower level solves the problems with updated configurations for real-time physical-layer decisions. Considering cell-free MIMO beamforming as a use case, we embody Agentic-LTPO by designing a new multi-agent decision process with retrieval-augmented experience-based verification in the upper level, together with a closed-form beamformer in the lower level. Experiments demonstrate that Agentic-LTPO exhibits strong adaptability to dynamic operator policies and effectively enhances the system's long-term performance by 57.2% compared to traditional methods.