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01.
arXiv (quant-ph) 2026-06-12

First-order and interior-point methods for entanglement detection

arXiv:2508.05854v3 Announce Type: replace Abstract: Quantum entanglement lies at the heart of quantum information science, yet its reliable detection in high-dimensional or noisy systems remains a fundamental computational challenge. Semidefinite programming (SDP) hierarchies, such as the Doherty-Parrilo-Spedalieri (DPS) and Extension (EXT) hierarchies, offer complete methods for entanglement detection, but it is well known that their practical use is limited by exponential growth in problem size if implemented naively. We make three contributions. First, we introduce a new SDP hierarchy, PST, that is sandwiched between EXT and DP – offering a tighter approximation to the set of separable states than EXT, while incurring significantly lower computational overhead than DPS. Second, we explicitly construct compact, polynomially-scalable descriptions of EXT and PST using partition mappings and operators. These descriptions in turn yield formulations that satisfy desirable properties such as the Slater condition and are well-suited to both first-order methods (FOMs) and interior-point methods (IPMs). Third, we design a suite of entanglement detection algorithms: three FOMs (Frank-Wolfe, projected gradient, and fast projected gradient) based on a least-squares formulation, and a custom primal-dual IPM based on a conic programming formulation. These methods are numerically stable and capable of producing entanglement witnesses or proximity measures, even in cases where states lie near the boundary of separability. Numerical experiments on benchmark quantum states demonstrate that our algorithms improve the ability to solve deeper levels of the SDP hierarchy.

02.
medRxiv (Medicine) 2026-06-18

Comparative Evaluation of Pretrained Large Language Models for Suicide Risk Prediction from Clinical Notes in U.S. Veterans

Background: Suicide remains a significant and potentially preventable cause of death among United States veterans. Predictive models based on structured electronic health record (EHR) data, including the U.S. Department of Veterans Affairs' Recovery Engagement and Coordination for Health-Veterans Enhanced Treatment (REACH-VET) program, aim to identify individuals at elevated risk for enhanced monitoring and follow-up. Increasing evidence suggests that unstructured clinical narratives contain additional psychosocial information that may enhance risk prediction when analyzed using natural language processing (NLP). However, optimal approaches for representing clinical text remain uncertain. Recent advances in large language models (LLMs) enable contextual text representations that capture complex semantic relationships beyond traditional lexical methods. Methods: We compared the predictive performance of pretrained LLMs with classical bag-of-words (BoW) representations for suicide risk prediction using clinical notes from 27,241 veterans receiving care in the Veterans Health Administration. Patients were stratified by REACH-VET risk tier (low, moderate, high), and models were evaluated across prediction windows defined by note look-back periods (

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

Exploring Adaptive Masked Reconstruction for Self-Supervised Skeleton-Based Action Recognition

Recently, masked skeleton reconstruction models have emerged as strong action representation learners, driving significant progress in self-supervised skeleton-based action recognition. However, existing state-of-the-art methods must predict an exceedingly large number of spatiotemporal patches, significantly prolonging training time. Besides, by treating all spatiotemporal regions equally during reconstruction, these models are distracted from learning the critical motion patterns that underlie action semantics. To address these challenges, we propose Adaptive Masked Reconstruction (AMR), a faster and stronger pre-training framework. We first decouple the decoder from the encoder, enabling flexible prediction of larger spatiotemporal patches and dramatically reducing reconstruction complexity. Given that larger patches contain more complex information, which is challenging to predict and consequently degrades performance, we accordingly introduce an adaptive guidance module. This module identifies regions of high motion informativeness, guiding the model to focus on the most discriminative parts of each patch and alleviating reconstruction difficulty. Experiments on NTU RGB+D 60, NTU RGB+D 120, and PKU-MMD datasets demonstrate that AMR not only accelerates pre-training substantially but also improves downstream recognition accuracy, surpassing current state-of-the-art approaches.

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

High-Fidelity 3D Geometric Reconstruction of Pelvic Organs from MRI: A Hybrid Deep Learning and Iterative Optimization Approach

Patient-specific 3D reconstruction of pelvic organ geometry from MRI is important for pelvic floor modeling and downstream patient-specific analysis. However, while previous studies have focused primarily on either image segmentation or downstream use of 3D models, the reconstruction of high-fidelity, high-quality geometries remains labor-intensive and poorly standardized. The study introduced a hybrid deformable shape modeling framework that integrates deep learning prediction with iterative optimization for the reconstruction of the bladder, uterus, and rectum. The framework consists of three core components: a geometry-aware multi-level deep learning architecture that preserves topological consistency of pelvic organs; a two-stage amortized optimization training strategy that balances global shape capture and local surface refinement; and a holistic synergy mechanism–where iterative optimization provides supervision for deep learning during the training phase, and during inference, deep learning rapidly predicts the global organ morphology, followed by iterative optimization to refine local surfaces and mesh quality. This framework demonstrated marked superiority in geometric fidelity than current mainstream deep learning-based organ reconstruction models. For individual anatomical structures, the reconstructed 3D geometries for the bladder, rectum, and uterus achieved significantly lower Chamfer Distance values and higher Dice Similarity Coefficient scores. In addition, while maintaining high computational efficiency, the proposed architecture yielded superior overall volumetric mesh quality. At the patient level, the framework achieved higher mean values for the 10 worst elements for both minSICN and minSIGE compared to traditional geometric post-processing algorithms.

05.
arXiv (CS.CL) 2026-06-15

OdysSim: Building Foundation Models for Human Behavior Simulation

Large language models are increasingly deployed as human simulators for interactive evaluation and social simulation. Yet helpfulness-driven post-training pulls them toward a homogeneous, overly agreeable assistant register, creating a behavioral Sim2Real gap. We present OdysSim, the largest open systematic investigation of behavioral foundation models, i.e., models trained to simulate human behavior at scale. We propose SOUL, a taxonomy of five capability axes (CONV, SS, COG, ROLE, EVAL) that unifies 62 datasets and 23 benchmark tasks under one framework. Specifically, we curate the OdysSim corpus (21.4M interactions, 10B tokens, retrofitted with back-generated social contexts), construct the SOUL-Index benchmark, and develop an end-to-end training recipe combining midtraining, task-specific RL, and expert distillation. The resulting open 8B OSim model ranks first or tied-first on 8 of 23 tasks, outperforming any individual frontier model by this count, with the strongest gains on conversational and social tasks. Its outputs are also more human-like in length, formatting, and word choice, and it transfers zero-shot to out-of-distribution user simulation on $\tau$-bench, nearly matching real users on reaction alignment (93.2 vs. 93.5). We further show that LLM-as-judge RL induces reward-hacking patterns, and that our detectors can mitigate them during post-training. Together, our findings suggest that behavioral foundation models require rethinking the LLM training paradigm. We release all artifacts to support future research.

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

Cross-Domain Multi-Person Human Activity Recognition via Near-Field Wi-Fi Sensing

Wi-Fi-based human activity recognition (HAR) provides substantial convenience and has emerged as a thriving research field, yet the coarse spatial resolution inherent to Wi-Fi significantly hinders its ability to distinguish multiple subjects. By exploiting the near-field domination effect, establishing a dedicated sensing link for each subject through their personal Wi-Fi device offers a promising solution for multi-person HAR under native traffic. However, due to the subject-specific characteristics and irregular patterns of near-field signals, HAR neural network models require fine-tuning (FT) for cross-domain adaptation, which becomes particularly challenging with certain categories unavailable. In this paper, we propose WiAnchor, a novel training framework for efficient cross-domain adaptation in the presence of incomplete activity categories. This framework processes Wi-Fi signals embedded with irregular time information in three steps: during pre-training, we enlarge inter-class feature margins to enhance the separability of activities; in the FT stage, we innovate an anchor matching mechanism for cross-domain adaptation, filtering subject-specific interference informed by incomplete activity categories, rather than attempting to extract complete features from them; finally, the recognition of input samples is further improved based on their feature-level similarity with anchors. We construct a comprehensive dataset to thoroughly evaluate WiAnchor, achieving over 90% cross-domain accuracy with absent activity categories.

07.
arXiv (CS.CV) 2026-06-18

Geometry-Aware Dataset Condensation for Diffusion Model Training

Dataset condensation aims to construct compact datasets from real data via synthesis or selection. However, existing approaches are ill-suited for diffusion model training: synthetic data generation often yields low-fidelity samples unsuitable for authentic modeling, while real subset selection typically fails to preserve the distributional geometry required by diffusion likelihood objectives. To address this, we propose to reformulate real subset selection as a geometry-aware distribution alignment problem. By incorporating one-sided partial optimal transport, our method selectively aligns a compact subset with the full data distribution while allowing unmatched mass in low-density regions, ensuring the preserved geometric structure necessary for effective diffusion model training. To further ensure distributional fidelity, we complement geometric alignment with lightweight feature-statistics and semantic consistency regularization. An efficient two-stage discrete optimization strategy is proposed to achieve this alignment objective. Extensive experiments across diffusion variants, subset sizes, image resolutions, and training rounds show that our method achieves superior fidelity and distributional coverage in diffusion model training. Codes are available at https://github.com/2018cx/GADC.

08.
medRxiv (Medicine) 2026-06-15

Entity-Aware Generation of Synthetic Clinical Progress Notes for Prostate Cancer using Large Language Model

Objectives: This study investigates large language models (LLMs) for clinical entity projection across substantial textual transformation. Specifically, we evaluate whether entities annotated in Spanish prostate cancer case reports can be preserved and explicitly projected when the source narratives are transformed into hospital-style clinical progress notes. Entity projection is treated as a generation-driven task, allowing paraphrase, condensation and narrative reorganisation, providing that clinically relevant entities remain recoverable as structured annotations. Methods: A corpus of 109 Spanish prostate cancer case reports was annotated using a silver-standard pipeline combining Spanish biomedical named-entity recognition with rule-based prostate-specific antigen (PSA) and Gleason extractors. The resulting silver-standard annotations were validated on a subset of generated notes against a gold-standard consensus produced by medical experts in prostate cancer. Four LLMs were evaluated for note generation and entity projection: GPT-5.4 Nano, Qwen 3.5:35B-A3B, GLM5 and Claude Sonnet 4.6. Entity-to-Entity (E2E) generation used XML-annotated cases as RAG-supported input, whereas Text-to-Entity (T2E) generation required models to generate and annotate notes directly from plain text cases. Zero-shot and few-shot prompting were tested. Projection quality was measured using precision, recall and F1-score, and complemented by LLM-as-a-judge evaluation using Kimi K2.6. Results: E2E consistently outperformed T2E, indicating that explicit entity-enriched in- put substantially facilitates entity preservation and localisation. GLM5 achieved the best E2E zero-shot result (F1 = 0.915), followed by Claude Sonnet 4.6 (F1 = 0.896). In T2E, few-shot prompting improved performance, with Claude Sonnet 4.6 reaching the highest score (F1 =0.718). Age, Gleason, Disease, Procedure, Duration and negation-related entities were robustly projected, whereas PSA and Dose showed less stable behaviour. Conclusion: LLMs can generate clinically plausible synthetic prostate cancer evolution notes while preserving a substantial proportion of source entities, particularly when explicit semantic annotations are provided as input. However, the lower and more variable performance observed in T2E highlights the difficulty of jointly generating clinical narratives and projecting entities without source-side information, especially for numerical and measure-related entities.

09.
arXiv (CS.LG) 2026-06-11

Self-Supervised Multisensory Pretraining for Contact-Rich Robot Reinforcement Learning

arXiv:2511.14427v4 Announce Type: replace-cross Abstract: Effective contact-rich manipulation requires robots to synergistically leverage vision, force, and proprioception. However, Reinforcement Learning agents struggle to learn in such multisensory settings, especially amidst sensory noise and dynamic changes. We propose MultiSensory Dynamic Pretraining (MSDP), a novel framework for learning expressive multisensory representations tailored for task-oriented policy learning. MSDP is based on masked autoencoding and trains a transformer-based encoder by reconstructing multisensory observations from only a subset of sensor embeddings, leading to cross-modal prediction and sensor fusion. For downstream policy learning, we introduce a novel asymmetric architecture, where a cross-attention mechanism allows the critic to extract dynamic, task-specific features from the frozen embeddings, while the actor receives a stable pooled representation to guide its actions. Our method demonstrates accelerated learning and robust performance under diverse perturbations, including sensor noise, and changes in object dynamics. Evaluations in multiple challenging, contact-rich robot manipulation tasks in simulation and the real world showcase the effectiveness of MSDP. Our approach exhibits strong robustness to perturbations and achieves high success rates on the real robot with as few as 6,000 online interactions, offering a simple yet powerful solution for complex multisensory robotic control. Website: https://msdp-pearl.github.io/

10.
arXiv (CS.AI) 2026-06-17

FlowRAG: Synergizing Explicit Reasoning via Frequency-Aware Multi-Granularity Graph Flow

arXiv:2606.17856v1 Announce Type: new Abstract: Graph-based retrieval-augmented generation (GraphRAG) is effective for knowledge-intensive and multi-hop query tasks; however, many existing methods primarily seed entity-based graphs and rely on implicit semantic relevance propagation. This often (i) under-retrieves when user queries are abstract and semantically sparse at the entity level, and (ii) suffers from brittle multi-hop reasoning, where noisy activations can derail entity-to-entity transitions and corrupt the inferred relation chain, yielding unreliable conclusions. To this end, we propose \texttt{FlowRAG}, a semantic-aware retrieval framework that improves both semantic recall and explicit reasoning. Specifically, \texttt{FlowRAG} constructs a quad-level heterogeneous graph over passages, summaries, sentences, and entities, where summary nodes serve as a coarse semantic hub. At retrieval time, a dual-granularity activation module combines summary–query alignment with sentence-level matching to activate relevant entities under paraphrase and abstraction robustly. We then introduce a frequency-aware weighted flow module that routes relevance through entity–passage links weighted by within-passage term frequency, pruning noisy connections and extracting high-confidence reasoning paths as an explicit logic skeleton for generation. Extensive experiments show that \texttt{FlowRAG} obtains state-of-the-art performance on complex reasoning benchmarks.

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

Your AI Travel Agent Would Book You a Bullfight: An Agentic Benchmark for Implicit Animal Welfare in Frontier AI Models

AI agents are moving from advisors to actors, booking travel, planning menus, and running procurement on behalf of users. Existing benchmarks for AI and animal welfare evaluate model text responses to question-answer prompts, leaving open whether the welfare reasoning surfaced in those responses transfers to agentic deployment where the model must take actions with tools. We introduce TAC (Travel Agent Compassion), the first agentic benchmark measuring whether AI agents avoid options involving animal exploitation when acting on behalf of users. TAC presents an AI agent with twelve hand-authored travel booking scenarios across six categories of animal exploitation, augmented to forty-eight samples to control for price, rating, and position confounds. We evaluate seven frontier models from four labs. Every model scores below the chance level of sixty-four percent, with the best performer (Claude Opus 4.7) at fifty-three percent. A single welfare-aware sentence in the system prompt yields gains of forty-seven to sixty-three percentage points in Claude and GPT-5.5, twenty-six points in GPT-5.2, and under twelve points in DeepSeek and Gemini. An auxiliary Inspect Scout audit of 288 base-condition transcripts from the top two performers, using Gemini 2.5 Flash Lite as judge, flags zero transcripts for evaluation awareness, suggesting the below-chance rates do not stem from the models recognising the evaluation. We discuss implications for category-level variation across cultural domains, the limits of text-response welfare benchmarks, and the EU General-Purpose AI Code of Practice systemic risk framework.

12.
bioRxiv (Bioinfo) 2026-06-18

Robust Conditional Diffusion with Noisy Templates for Antibody Sequence-Structure Design

Antibodies specifically recognize antigens and play a central role in therapeutic discovery. Designing antibodies for a given antigen remains challenging because antigen-antibody complex data are limited, whereas the sequence and conformational spaces of complementarity-determining regions (CDRs) are large. Retrieved CDR templates from databases or candidate libraries can narrow the design space and improve controllability, but retrieval for novel antigens is often sparse and imperfect; treating retrieved templates as hard conditions can bias the denoising process and cause negative transfer. To address this problem, we propose Robust Conditional Diffusion with Noisy Templates for antibody sequence-structure design (NT-ABDiff), a joint diffusion framework that treats candidate CDR-only templates as optional and potentially unreliable conditions. NT-ABDiff uses reliability-aware template modulation to estimate the context-conditioned usefulness of each candidate and to adaptively reweight and fuse multiple templates during conditioning. We further train the model with mixed-quality and corrupted templates as conditional perturbation regularization, encouraging the denoiser to exploit informative templates while remaining stable when templates are uninformative. Experiments under controlled template shifts and a train-set retrieval evaluation show that NT-ABDiff improves CDR-H3 sequence recovery and structural accuracy over strong baselines, while retaining robustness to missing, mismatched, and corrupted templates. Under a stringent random-template CDR-H3 evaluation, NT-ABDiff improves amino-acid recovery (AAR) from 30.03% to 39.47% and reduces RMSD from 3.160 to 2.915A; with train-set retrieval candidates, it achieves 39.50% AAR and 2.76 {ring} A RMSD. Code, processed splits, {ring} configuration files, and evaluation scripts are available at https://github.com/ShiDeng7rz/NT-ABDiff.

13.
medRxiv (Medicine) 2026-06-12

Sociodemographic and health correlates of reimbursement authorizations for cannabis for medical purposes in Canadian veterans: A cross-sectional study linking the Life After Services Studies 2019 and Health Administrative Databases

Background Evidence on factors associated with cannabis for medical purposes (CMP) authorizations among Veterans Affairs Canada (VAC) clients remains limited and inconsistent, particularly concerning mental health and posttraumatic stress disorder (PTSD), a leading indication for use. We investigated demographic, clinical and service characteristics associated with VAC authorizations for CMP reimbursement. Method We linked VAC administrative CMP program data with responses from the 2019 Life After Services Studies cross-sectional survey of Regular Force veterans released between 1998 and 2018. Multivariable logistic regressions examined associations between CMP reimbursement (yes/no) and demographic, clinical and well-being factors, with analyses stratified by PTSD status. Results Among 1,289 respondents (weighted n=33,131), 18.4% were authorized for CMP reimbursement. Younger age (

14.
arXiv (CS.CL) 2026-06-17

A Multifaceted Analysis of Social Biases in Large Language Models

Large language models (LLMs) have rapidly become indispensable tools for acquiring information and supporting human decision-making. However, ensuring that these models uphold fairness across varied contexts is critical to their safe and responsible deployment. In this study, we undertake a comprehensive examination of four widely adopted LLMs, probing their underlying biases and inclinations across the dimensions of politics, ideology, alliance, language, and gender. Through a series of carefully designed experiments, we investigate their political neutrality using news summarization, ideological biases through news stance classification, tendencies toward specific geopolitical alliances via United Nations voting patterns, language bias in the context of multilingual story completion, and gender-related affinities as revealed by responses to the World Values Survey. Results indicate that while the LLMs are aligned to be neutral and impartial, they still show biases and affinities of different types.

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

Learn-to-learn on Arbitrary Textual Conditioning: A Hypernetwork-Driven Meta-Gated LLM

Conventional LLMs may suffer from corpus heterogeneity and subtle condition changes. While finetuning can create the catastrophe forgetting issue, application of meta-learning on LLMs is also limited due to its complexity and scalability. In this paper, we activate the meta-signal of $\beta$ within the SwiGLU blocks, resulting in a meta-gating mechanism that adaptively adjusts the nonlinearity of FFN. A hypernetwork is employed which dynamically produces $\beta$ on textual conditions, providing meta-controllability on LLMs. By testing on different condition types such as task, domain, persona, and style, our method outperforms finetuning and meta-learning baselines, and can generalize reasonably on unseen tasks, condition types, or instructions. Our code can be found in https://github.com/AaronJi/MeGan.

16.
arXiv (CS.LG) 2026-06-18

Quantum Annealing Enhanced Reinforcement Learning for Accurate Remaining Useful Lifetime Prediction

arXiv:2606.18503v1 Announce Type: new Abstract: Remaining useful life (RUL) estimation is central to predictive maintenance, where an unplanned failure can cost far more than the asset itself. Statistical degradation models miss the strong nonlinearity of real systems, and data-driven models often converge to suboptimal solutions in high-dimensional, non-convex search spaces. We propose a Quantum Annealing enhanced Q-Learning (QAQL) framework that couples the sampling behaviour of quantum annealing with the sequential decision making of Q-learning. Each Q-value update is encoded as a small quadratic unconstrained binary optimization (QUBO) whose ground state is the greedy action; rather than acting as a deterministic optimizer, the annealer returns a distribution over near-optimal actions across many reads, and this stochastic action selection supplies the exploration that curbs premature convergence on nonlinear degradation trajectories. The QUBO is solved on the D-Wave Advantage system using minor embedding, with the annealer woven into the reinforcement-learning loop rather than bolted on after training. We validate QAQL on two public benchmarks: the NASA C-MAPSS turbofan engine datasets and a device-fleet predictive maintenance dataset. Averaged over many independent runs and across six error metrics, QAQL outperforms the classical and quantum baselines considered in this study, with statistically significant improvements. The results indicate that quantum annealing is a usable, not merely theoretical, optimizer inside a reinforcement-learning loop for industrial predictive-maintenance applications.

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

Rule Taxonomy and Evolution in AI IDEs: A Mining and Survey Study

arXiv:2606.12231v1 Announce Type: cross Abstract: The adoption of AI-powered Integrated Development Environments (AI IDEs) has introduced "Rules" as a novel software artifact, allowing developers to persistently inject project-specific constraints and architectural guidelines into the context of Large Language Models (LLMs). Despite their role in aligning AI behavior with developer intent, the taxonomy, evolution, and practical impact of these rules remain largely unexplored. To bridge this gap, we conducted a mixed-methods empirical study on AI IDE rules. By mining 83 open-source projects and extracting 7,310 rules, we established a comprehensive taxonomy comprising 5 primary and 25 secondary categories. We then triangulated these artifacts with survey responses from 99 practitioners. Our analysis identified a contrast between developer priorities and actual configurations: while practitioners rate architectural constraints as highly important, rule files in repositories primarily consist of low-level workflow and code formatting constraints. Furthermore, our analysis of 1,540 rule evolution events revealed that rules are updated frequently. Repository data further indicate that rule evolution is primarily driven by constructive context expansions (29.17%) and enrichments (26.59%). In contrast, surveyed developers reported modifying rules primarily to correct AI errors (77.78%), typically by adding new negative constraints rather than editing existing ones. Finally, an artifact compliance assessment of 160 rule evolution events revealed that updating rules significantly improves the adherence of software artifacts, with the average artifact compliance rate increasing by 22.99% (from 49.14% to 72.13%) following an update. Our study provides empirical insights that can help developers optimize prompting strategies and guide tool builders in designing automated conflict-detection and context-management mechanisms for AI IDEs.

18.
arXiv (math.PR) 2026-06-15

Semiclassical limit of Polyakov-Liouville measure and Q-Curvature Uniformization on evev-dimensional manifolds

arXiv:2606.14443v1 Announce Type: new Abstract: We study the semiclassical limit of the Polyakov-Liouville measure $\boldsymbol{\nu}_\gamma$, which is a non-Gaussian measure on $H^{-\eps}(M)$ that has recently been extended from Riemann surfaces to general Riemannian manifolds $(M,g)$ of even dimension. We show that under an appropriate rescaling in the semiclassical limit as $\gamma\to0$, the normalized Polyakov-Liouville measure $\Q_\gamma$ concentrates on the unique smooth weight $u$ for which the conformal metric $e^{2u}g$ on $M$ has constant $Q$-curvature.

19.
bioRxiv (Bioinfo) 2026-06-18

A unified smoothing framework for protein domain bigram model

Biomolecular sequences can be represented as strings over an alphabet, an analogy that has motivated many applications of computational linguistic techniques to biological problems. However, such methods must be adapted to the characteristic scale and organization of biomolecular data. Here, we consider the problem of bigram smoothing for multidomain protein architectures, where domain bigram frequency data is extremely sparse and differs from textual data in alphabet size, string length distribution, the relationship between bigram and unigram frequencies, tandem repeat lengths, and the distribution of domain adjacencies. Moreover, some domain combinations are unobserved because they are biologically incompatible, others because the data are incomplete. A smoothing method that distinguishes these two cases is required. We propose a unified smoothing framework based on interpolation that can be tuned to accommodate different bigram data characteristics. Within this framework, we design specific model variants suited to protein domain bigram data: these assign low adjusted counts to pairs that are likely incompatible, while making appropriate adjustments for undersampled pairs. We demonstrate empirically that this approach distinguishes the two cases while preserving the characteristic signatures of multidomain data.

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

Fantastic Scientific Agents and How to Build Them: AgentBuild for Rietveld Refinement

arXiv:2606.12834v1 Announce Type: new Abstract: As scientific workflows shift from deterministic executables to LLM-based agents, the development practices on offer, such as fine-tuning, reinforcement learning, and prompt-and-go, bury the scientist's judgment. We propose treating agent construction as a workflow stage and introduce AgentBuild, which builds a scientific agent from a contract the scientist authors. The contract is a version-controlled rubric, a difficulty-graded curriculum, and a curated external knowledge base. A rubric-driven judge gates a meta-optimizer coding agent that edits the agent within a declared boundary, so the build compiles the agent, not the scientist's judgment. We instantiate this for Rietveld refinement of X-ray diffraction data through GSAS-II behind MCP and A2A, where a blank-harness construction run progresses through a lithium lanthanum zirconium oxide (LLZO) signal-to-noise ladder, reaches the 4 hour scan as a frontier case, and exposes the workflow-scope limits that remain. The same rubric that rewards credible fits also scores trajectory scope, making the frontier a contract failure rather than a pattern-fitting failure. As base models evolve, re-running AgentBuild is a re-tune, not a rebuild, and the scientist's authored contract remains the durable asset.

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

MemToolAgent: Leveraging Memory for Tool Using Agents Based on Environment and User Feedback

Modern large language model (LLM) agents can use external tools to help users solve complex tasks. However, for problems that require learning from long-term historical events or from previous agent-environment interactions, LLM agents are required to use memory mechanisms to store and retrieve experiences. While sophisticated memory systems exist for dialogue agents, few studies have empirically examined how to improve agents' tool-using capabilities through past user-agent conversations. We propose MemToolAgent, a framework that improves tool use through memory management. Our approach contains a memory extraction module that processes past experiences into structured memory entries, and a retrieval module that dynamically selects a subset of the stored memory entries. This enables more personalized and accurate responses aligned with user preferences and feedback without requiring LLM fine-tuning. In summary, this work has three main contributions: (1) a unified memory entry format that improves both general-purpose and personalized tool use without LLM fine-tuning, (2) a reflection-based memory extraction that uses environment and user feedback to distill wrong executions into critiques to store, and (3) a retrieval module that chooses how many past experiences to use based on the memory similarity distribution. MemToolAgent achieves 29%, 80%, and 17% relative improvements compared to strong baselines on the WorkBench, NESTFUL, and PEToolBench benchmarks, respectively.

22.
arXiv (quant-ph) 2026-06-17

Frequency upconversion of infrared signals via molecular cavity optomechanical systems with gain

arXiv:2606.17877v1 Announce Type: new Abstract: Molecular cavity optomechanical systems have recently emerged as a promising platform for enhancing infrared detection sensitivity, owing to their ability to up-convert low-frequency infrared (IR) photons to visible frequency range. Generally, under red-detuned pumping in such systems, the ideal conversion efficiency of the IR signal approaches 1. To overcome this efficiency constraint, we propose a scheme that incorporates gain into the infrared cavity of a molecular cavity optomechanical system comprising two cavities and an ensemble of N molecules. The upconversion process, which relies on IR absorption and Raman scattering associated with specific vibrational modes, is significantly amplified by the incorporation of gain under the red-detuned conditions. Moreover, our analysis demonstrates that the added noise is maintained near 0.5.

23.
bioRxiv (Bioinfo) 2026-06-11

A Deep Hypergraph Learning Model for Predicting Antimicrobial Combination Effects Across Bacterial Targets

Antimicrobial resistance (AMR) creates an urgent need for efficient strategies to identify effective antibacterial combinations. Combination therapy, including antimicrobial peptides (AMPs) paired with conventional antibiotics, is a promising approach, but exhaustive experimental screening across drug pairs and bacterial targets is impractical. This study introduces a hybrid GCN-based hypergraph neural network (HGNN) for predicting antimicrobial-agent combination outcomes against bacterial targets. Each antimicrobial-agent-antimicrobial-agent-bacterium triplet is represented as a ternary hyperedge, enabling the model to learn context-dependent interaction patterns. The framework integrates SMILES-derived molecular graph embeddings for antimicrobial agents, including conventional antibiotics and AMPs, with taxonomy-derived bacterial representations. The prediction task was formulated as a three-class classification problem: synergy, antagonism, and non-interaction. The non-interaction class included experimentally verified indifferent records and synthetic presumed non-interaction triplets generated by negative sampling. Model development used drug-pair-grouped splitting, five-fold grouped cross-validation within the training/validation partition, and final evaluation on a held-out test set. On the held-out three-class test set, the selected GCN-based HGNN achieved an accuracy of 0.83, weighted F1-score of 0.84, macro F1-score of 0.80, and ROC-AUC of 0.95. Per-class evaluation showed accuracies of 0.80 for synergy, 0.92 for antagonism, and 0.85 for non-interaction. Pair-type analysis showed strong performance across AMP-AMP, AMP-conventional antibiotic, and conventional antibiotic-conventional antibiotic combinations. These findings suggest that hypergraph-based representation learning can support computational prioritization of antimicrobial combinations for experimental follow-up. Further studies will be needed to improve model interpretability and to perform prospective validation of predicted synergistic combinations.

24.
bioRxiv (Bioinfo) 2026-06-11

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

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.

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

An Empirical Analysis of Optimization Dynamics and Sparsity Boundaries in Large-Scale Pedestrian Attribute Recognition

Pedestrian Attribute Recognition (PAR) is critical for video surveillance, enabling forensic search and re-identification systems. Extreme class imbalance remains a fundamental obstacle when merging PETA and PA-100K into a 109,000-image composite corpus, where minority attributes have positive sample fractions below 1%. This causes standard BCE optimization to suppress rare traits, a phenomenon we term the majority negative class cheating trap. We present a systematic ablation of Multi-Label Focal Loss hyperparameters (alpha and gamma) on a ResNet-18 backbone. A calibrated configuration (alpha=0.50, gamma=2.0) achieves a Macro F1-score of 62.32%, matching BCE baseline while preserving superior hard-example mining and convergence dynamics. Our approach uses pure loss-function engineering with zero computational overhead for edge deployment. We identify the Sparsity Wall, a hard boundary where positive sample fractions below 0.1% make global loss reweighting ineffective, requiring instance-level intervention.