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01.
arXiv (CS.AI) 2026-06-24

Beyond U-Net: A Latent-Representation-Aligned Skip-Free Backbone for Flow-Matching Speech Enhancement

arXiv:2606.24745v1 Announce Type: cross Abstract: Generative models, particularly diffusion and score-based approaches, have recently achieved strong performance in speech enhancement, but their iterative sampling process limits real-time deployment. Flow Matching offers an efficient alternative by transporting noisy speech toward clean speech through an ordinary differential equation with few function evaluations. In this work, we propose a skip-free encoder-decoder backbone for flow-matching speech enhancement, guided by Latent Representation Alignment (LRA). Instead of relying on U-Net skip connections, which may transfer noise-correlated low-level features to the decoder, the proposed model aligns its bottleneck and decoder representations with clean latent features extracted from a frozen Descript Audio Codec encoder-decoder without quantization. This codec-aligned supervision promotes compact clean-speech representations while preserving efficient few-step inference. Experiments on WSJ0-CHiME3 and VoiceBank-DEMAND show improved PESQ and perceptual quality, especially on VoiceBank-DEMAND, using only five function evaluations.

02.
bioRxiv (Bioinfo) 2026-06-19

Children's DNA Methylation and Family Dynamics in a Congo Basin Subsistence Community: Links with Parental Conflict and Fathers' Caregiving

Family environments may contribute to children's long-term health through biological processes, including epigenetic regulation such as DNA methylation (DNAm). However, most studies in this area focus on Euro-American populations while also rarely including fathering data. The current study investigated children's blood DNAm associations with positive (father caregiving) and negative (parental conflict) family dynamics in a smaller-scale subsistence society living in the Congo Basin rainforest. We measured DNAm from dried blood spots of 54 children (mean age=8.48 years) and conducted three epigenome-wide association studies aimed at discovering differential co-methylated regions (CMRs) associated with family dynamics. Via path models, we investigated the health implications and shared contribution of family factors of the identified CMRs. Differential DNAm associated with family dynamics was localized to genes related to stress, immunology, development, and aging, thus possibly linking to children's physical health and were simultaneously connected to other family factors such as number of siblings. Our findings suggested similarities in biological embedding of family factors across socio-ecologically diverse contexts.

03.
arXiv (quant-ph) 2026-06-16

Noise-Adaptive Predictive Dynamical Decoupling

arXiv:2606.15769v1 Announce Type: new Abstract: Protecting quantum coherence against realistic environmental noise remains one of the fundamental obstacles to scalable quantum technologies. We develop a noise-adaptive dynamical decoupling framework that combines analytical open-quantum-system modeling with machine-learning-based forecasting for a qubit interacting with random telegraph noise. Unlike conventional dynamical decoupling protocols based on fixed pulse schedules, the proposed approach continuously forecasts short-time coherence evolution and adaptively applies control pulses according to the instantaneous noise dynamics. We investigate stationary and non-stationary environments spanning both Markovian and non-Markovian regimes. Numerical simulations demonstrate that the machine-learning-assisted adaptive control strategy substantially outperforms conventional periodic dynamical decoupling while using a comparable number of control pulses. The improvement becomes particularly pronounced in non-Markovian and non-stationary regimes, where memory effects, coherence revivals, and temporally evolving noise strongly limit the effectiveness of static pulse protocols. These results establish predictive machine-learning-assisted dynamical decoupling as a promising and scalable framework for adaptive quantum control in realistic noisy quantum devices.

04.
arXiv (quant-ph) 2026-06-19

Recursive perturbation approach to time-convolutionless master equations: Explicit construction of generalized Lindblad generators for arbitrary open systems

arXiv:2506.04095v2 Announce Type: replace Abstract: We develop a recursive perturbative expansion for the time-convolutionless (TCL) generator of an open quantum system in a generalized Lindblad form. This formulation provides a systematic approach to derive the generator at arbitrary order while preserving a Lindblad-like structure, without imposing assumptions on the system or environment beyond an initially uncorrelated state. The generator is written, at all orders, in a canonical form, which also corresponds to the minimal dissipation condition, which uniquely specifies the decomposition of the generator into Hamiltonian and dissipative contributions. To validate the method and show its effectiveness in addressing non-Markovian dynamics and strong-coupling effects, we compute the generator explicitly up to fourth order.

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

Arbitrary control over multimode wave propagation for machine learning

arXiv:2402.17750v2 Announce Type: replace-cross Abstract: Controlled multimode wave propagation can enable more space-efficient photonic processors than architectures based on discrete components connected by single-mode waveguides. Instead of defining discrete elements, one can sculpt the continuous substrate of a photonic processor to perform computations through multimode interference in two dimensions. Here we designed and demonstrated a device with a refractive index that can be rapidly reprogrammed across space, allowing arbitrary control of wave propagation. The device, a two-dimensional programmable waveguide, uses parallel electro-optic modulation of the refractive index of a slab waveguide with about $10^4$ programmable spatial degrees of freedom. We implemented neural network inference on benchmark tasks with up to $49$-dimensional vectors in a single pass, without digital pre-processing or post-processing. Theoretical and numerical analyses further indicated that two-dimensional programmable waveguides may offer not only a constant-factor reduction in device area but also a scaling benefit, with the area required growing as $N^{1.5}$ rather than $N^2$.

06.
bioRxiv (Bioinfo) 2026-06-19

FeatureMSEA: Metabolic Feature-based Metabolite Set Enrichment Analysis

Liquid chromatography-mass spectrometry (LC-MS) untargeted metabolomics detects thousands of metabolic features, but converting these chemical signals into metabolite set-level biological knowledge remains challenging. This is because most features lack unambiguous metabolite identities. Conventional metabolite set enrichment analysis (MSEA) generally requires identified metabolites and metabolite-level ranked inputs, leaving much of the untargeted feature space unused. Here, we present FeatureMSEA, a feature rank-based framework for metabolite set enrichment directly from metabolic features with ambiguous annotations. FeatureMSEA integrates multi-evidence feature-to-metabolite annotation, feature rank-based enrichment scoring, permutation-based inference, and iterative leading-edge-guided annotation refinement, with an optional LLM-assisted module for post-enrichment interpretation. In null comparisons of randomly split healthy samples, FeatureMSEA detected no significant metabolite sets, whereas metabolite-set spike-in simulations showed recovery of implanted signals. In a cerebrospinal fluid metabolomics study of Huntington's disease, FeatureMSEA identified dysregulated metabolite sets related to amino acid metabolism, mitochondrial energy metabolism, and neuroactive signaling. MS/MS-based annotation analysis further showed that FeatureMSEA refinement reduced annotation ambiguity and prioritized chemically consistent candidate metabolites. In summary, FeatureMSEA provides a general framework for extracting metabolite set-level biological insights from LC-MS untargeted metabolomics in which confident metabolite identification remains incomplete.

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

Discovering Subgroups with Exceptional Survival Characteristics

arXiv:2602.22179v2 Announce Type: replace Abstract: In many applications, it is important to identify subpopulations that survive longer or shorter than the rest of the population. In medicine, for example, it allows determining which patients benefit from treatment, and in predictive maintenance, which components are more likely to fail. Existing methods for discovering subgroups with exceptional survival characteristics rely on restrictive assumptions about the survival model (e.g. proportional hazards), require pre-discretized features, and, as they compare average statistics, tend to overlook individual heterogeneity. In this paper, we propose Sysurv, a non-parametric, fully differentiable method that discovers human-readable rules selecting subgroups with exceptional survival characteristics. Empirical evaluation on a wide range of datasets and settings, including a case study on cancer data, shows that Sysurv reveals insightful and actionable survival subgroups, outperforming the state of the art.

08.
arXiv (CS.AI) 2026-06-24

BluTrain: A C++/CUDA Framework for AI Systems

arXiv:2606.24780v1 Announce Type: new Abstract: Progress in deep learning is, at scale, more a matter of systems engineering than of modelling: the behaviour of a model in training (its throughput, its memory footprint, and the numerical fidelity of the result) is determined less by the architecture itself than by how that architecture is expressed on the hardware. To achieve absolute control over this hardware expression while abstracting away systems complexity to make modelling seamless and eliminating the need for repetitive orchestration logic, BluTrain was architected from first principles as a robust, lightweight, and architecture-general training framework in standard C++ and the core CUDA programming model. Every layer is implemented natively: a typed tensor module with reverse-mode autograd, a linear-algebra library, a caching allocator, a multi-mode distributed-execution module, and an MLIR-based deep-learning compiler. In formal evaluations training a 124M-parameter GPT-2 baseline in FP32 on an 8-GPU 6000 Ada system, BluTrain outperforms industry-standard baselines in both throughput (sustaining an average of 407K tokens/s versus PyTorch's 395K tokens/s) and memory efficiency (achieving up to a 22% footprint reduction), while strictly preserving numerical fidelity and converging to a marginally lower final validation loss. With every layer explicitly open to native tuning, the performance ceiling is the framework's own to raise.

09.
medRxiv (Medicine) 2026-06-22

Artificial Intelligence-Enabled Cardiac Function Estimation from Phone Videos of Echocardiograms

Importance: Mobile phone-recorded echocardiogram videos are commonly used in point of care, telemedicine, and resource-limited workflows, but artificial intelligence models for left ventricular ejection fraction (LVEF) estimation have primarily been evaluated on native Digital Imaging and Communications in Medicine (DICOM) videos. Objective: To evaluate whether previously described artificial intelligence models for LVEF estimation retain performance when applied to mobile phone-recorded echocardiographic videos. Design: Multicenter model validation study comparing model-estimated LVEF with clinician reported LVEF. Setting: Three medical centers: Kaiser Permanente Northern California, Beth Israel Deaconess Medical Center through MIMIC-IV-ECHO, and Cedars-Sinai Medical Center. Participants: Source studies with clinician reported LVEF and apical 4-chamber or apical 2-chamber views, yielding 6209 phone-recorded videos from 2648 studies and 2611 patients. Exposures: Mobile phone recording of native echocardiographic videos and fine-tuning of pretrained models using mobile phone-recorded videos from the Kaiser Permanente Northern California training cohort. Main Outcomes and Measures: Mean absolute error in ejection fraction percentage points, R^2 for continuous estimation, and area under the receiver operating characteristic curve for identifying ejection fraction greater than 50%. Results: The study included 6209 mobile phone recorded echocardiographic videos from 2648 studies and 2611 patients; the weighted mean age was 68.4 years, and 1031 patients were male (39.5%). Without phone-video fine-tuning, the primary model achieved a mean absolute error of 7.00 percentage points, coefficient of determination of 0.49, and area under the receiver operating characteristic curve of 0.91 on phone-recorded videos; corresponding native DICOM performance was 6.08 percentage points, 0.60, and 0.93, respectively. On the 2396-video fine-tuning evaluation cohort, fine-tuning improved primary model performance to a mean absolute error of 6.96 percentage points, coefficient of determination of 0.61, and area under the receiver operating characteristic curve of 0.93. Fine-tuning the public EchoNet-Dynamic model improved performance from 9.36 percentage points, 0.37, and 0.84 to 7.86 percentage points, 0.50, and 0.89, respectively. Progressive central zoom preprocessing degraded model performance. Conclusions and Relevance: These findings suggest that artificial intelligence assisted left ventricular ejection fraction estimation from mobile phone-recorded echocardiograms may be feasible when native image export is unavailable, although prospective evaluation is needed before clinical deployment.

10.
bioRxiv (Bioinfo) 2026-06-20

SAbDab2: The structural antibody database in the age of machine learning

The Structural Antibody Database (SAbDab) is a publicly available repository of experimentally determined antibody structures, first released in 2013. Explicit support for single-domain antibodies was added in 2021, with SAbDab-nano. Recently, increasing interest in antibodies has led to a proliferation of novel antibody formats, while simultaneous advances in machine learning have increased demand for standardised, high-quality structure data. Here, we present SAbDab2, re-engineered for the machine-learning age. It introduces support for a variety of new formats, and makes it easy to retrieve and compare all known structures of a given antibody. In addition, SAbDab2 provides ready access to ML-grade structures of antibody and antibody–antigen-complexes, with standardised, versioned train/test splits. These will be updated every six months going forward, and are available at https://zenodo.org/records/20083995. SAbDab2 itself is updated weekly and is freely available at https://sabdab2.opig.stats.ox.ac.uk.

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

Membership Inference Attacks against Large Audio Language Models

arXiv:2603.28378v2 Announce Type: replace-cross Abstract: We present the first systematic Membership Inference Attack (MIA) evaluation of LALMs. Using Multi-modal Blind Baselines based on textual, spectral and prosodic features, we demonstrate that common audio datasets exhibit near-perfect train/test separability (AUC ~ 1.0) even without model inference, thus MIA may primarily detect distribution shift. We therefore introduce a blind-baseline protocol to control for this confound. Under this protocol, we identify that the distribution-matched datasets enable reliable MIA evaluation without distribution-shift artifacts. We benchmark multiple MIA methods and conduct modality disentanglement experiments on these datasets. The results reveal that LALM memorization is cross-modal, arising only from binding a speaker's vocal identity with its text. These findings establish a principled standard for auditing LALMs beyond spurious correlations. Our codebase is available at https://github.com/snooow1029/ALM_MIA.

12.
arXiv (CS.CL) 2026-06-17

PACE-RAG: Patient-Aware Contextual and Evidence-Constrained RAG for Clinical Drug Recommendation

Drug recommendation requires a deep understanding of individual patient context, especially for complex conditions like Parkinson's disease. While LLMs possess broad medical knowledge, they fail to capture the subtle nuances of actual prescribing patterns. Existing RAG methods also struggle with these complexities because guideline-based retrieval remains too generic and similar-patient retrieval often replicates majority patterns without accounting for the unique clinical nuances of individual patients. To bridge this gap, we propose PACE-RAG (Patient-Aware Contextual and Evidence-Constrained RAG). Rather than directly copying frequent medications from retrieved patients, PACE-RAG personalizes recommendations by first extracting patient-specific clinical features, retrieving cases around these features, and then refining the final prescription using the patient's current symptoms, active medication history, and focus-specific prescribing tendencies. By analyzing treatment patterns tailored to specific clinical features, PACE-RAG generates patient-specific medication recommendations along with an explainable clinical summary. Evaluated on a Parkinson's cohort and the MIMIC-IV benchmark using Llama-3.1-8B and Qwen3-8B, PACE-RAG achieved state-of-the-art performance, reaching F1 scores of 80.84% and 47.22%, respectively. These results suggest that PACE-RAG is a robust and clinically grounded framework for personalized decision support. Our code is available at: https://github.com/ChaeYoungHuh/PACE-RAG.

13.
arXiv (CS.CV) 2026-06-24

Beyond a Single Light: A Large-Scale Aerial Dataset for Urban Scene Reconstruction Under Varying Illumination

Recent advances in Neural Radiance Fields and 3D Gaussian Splatting have demonstrated strong potential for large-scale UAV-based 3D reconstruction tasks by fitting the appearance of images. However, real-world large-scale captures are often based on multi-temporal data capture, where illumination inconsistencies across different times of day can significantly lead to color artifacts, geometric inaccuracies, and inconsistent appearance. Due to the lack of UAV datasets that systematically capture the same areas under varying illumination conditions, this challenge remains largely underexplored. To fill this gap, we introduceSkyLume, a large-scale, real-world UAV dataset specifically designed for studying illumination robust 3D reconstruction in urban scene modeling: (1) We collect data from 10 urban regions data comprising more than 100k high resolution UAV images (four oblique views and nadir), where each region is captured at three periods of the day to systematically isolate illumination changes. (2) To support precise evaluation of geometry and appearance, we provide per-scene LiDAR scans and accurate 3D ground-truth for assessing depth, surface normals, and reconstruction quality under varying illumination. (3) For the inverse rendering task, we introduce the Temporal Consistency Coefficient (TCC), a metric that measuress cross-time albedo stability and directly evaluates the robustness of the disentanglement of light and material. We aim for this resource to serve as a foundation that advances research and real-world evaluation in large-scale inverse rendering, geometry reconstruction, and novel view synthesis.

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

Hamiltonian description of nonreciprocal interactions

arXiv:2505.05246v5 Announce Type: replace-cross Abstract: In a vast class of systems, which includes members as diverse as sedimenting particles and bird flocks, interactions do not stem from a potential, and are in general nonreciprocal. Thus, it is not possible to define a conventional energy function, nor to use analytical or numerical tools that rely on it. Here, we overcome these limitations by constructing a Hamiltonian that includes auxiliary degrees of freedom; when subject to a constraint, this Hamiltonian yields the original nonreciprocal dynamics. We show that Glauber dynamics based on the constrained Hamiltonian reproduce both stationary and nonstationary states of the original Langevin dynamics, as we explicitly illustrate for dissipative XY spins with vision-cone interactions. Further, the symplectic structure inherent to our construction enables us to apply the well-developed notions of Hamiltonian engineering, which we demonstrate by varying the amplitude of a periodic drive to tune the spin interactions between those of a square and a chain lattice geometry. Overall, our framework for generic nonreciprocal pairwise interactions paves the way for bringing to bear the full conceptual and methodological power of conventional statistical mechanics and Hamiltonian dynamics to nonreciprocal systems.

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

Sustainable Materials Discovery in the Era of Artificial Intelligence

arXiv:2601.21527v3 Announce Type: replace-cross Abstract: Artificial intelligence (AI) has transformed materials discovery, enabling rapid exploration of chemical space through generative models and surrogate screening. Yet current generative AI models for materials discovery, which now drive exploration of vast chemical and structural spaces, optimize candidates exclusively for structural stability and functional properties, with no integration of environmental assessment at any stage of the design loop. Prospective and ex-ante life cycle assessment methods exist and have been applied to emerging technologies, but they operate as standalone downstream analyses, not as active constraints within generative or active-learning pipelines. The result is that environmental feedback, even when produced, arrives after design decisions have been made rather than informing them. The disconnect between atomic-scale design and lifecycle assessment (LCA) reflects fundamental challenges: (i) data scarcity across heterogeneous sources, (ii) scale gaps from atoms to industrial systems, (iii) uncertainty in synthesis pathways, and (iv) the absence of frameworks that co-optimize performance with environmental impact. In this Perspective, we propose integrating upstream ML-assisted materials discovery with downstream LCA into the ML-LCA framework, comprising five components: information extraction for building materials-environment knowledge bases, harmonized databases linking properties to sustainability metrics, multi-scale models bridging atomic properties to lifecycle impacts, ensemble prediction of manufacturing pathways with uncertainty quantification, and uncertainty-aware optimization enabling simultaneous performance-sustainability navigation. Case studies spanning polymers, glass, photoresists, and cement demonstrate both necessity and feasibility while identifying material-specific integration challenges.

16.
arXiv (CS.CL) 2026-06-11

Automated Creativity Evaluation of Language Models Across Open-Ended Tasks

Large language models (LLMs) have achieved remarkable progress in language understanding, reasoning, and generation, sparking growing interest in their creative potential. Realizing this potential requires systematic and scalable methods for evaluating creativity across diverse tasks. However, most existing creativity metrics are tightly coupled to specific tasks, embedding domain assumptions into the evaluation process, and limiting scalability and generality. To address this gap, we introduce an automated, domain-agnostic framework for quantifying LLM creativity across open-ended tasks. Our approach separates the measurement apparatus from the creative task itself, enabling scalable, task-agnostic assessment. Divergent creativity is measured using semantic entropy, a reference-free and robust metric for novelty and diversity, validated against human annotations, LLM-based novelty judgments and baseline diversity measures. Convergent creativity is assessed via a novel retrieval-based multi-agent judge framework that delivers context-sensitive evaluation of task fulfilment with over 60% improved efficiency. We validate our framework in three qualitatively distinct domains: problem-solving (MacGyver), research ideation (HypoGen), and creative writing (BookMIA), using a broad suite of LLMs. Empirical results show that our framework reliably captures key facets of creativity, including novelty, diversity, and task fulfilment, and reveal how model properties, such as size, temperature, recency, and reasoning, impact creative performance. Our work establishes a reproducible and generalizable standard for automated LLM creativity evaluation, paving the way for scalable benchmarking and accelerating progress in creative AI.

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

TuneJury: An Open Metric for Improving Music Generation Preference Alignment

arXiv:2606.17006v1 Announce Type: cross Abstract: We introduce TuneJury, an open, instance-level pairwise reward model for text-to-music that predicts a music preference score from a text prompt and an audio clip. The released checkpoint is trained on publicly available human-preference labels covering arena-style (A vs. B) votes, metric-alignment preference pairs, crowdsourced pairwise comparisons, and expert aesthetic ratings. The predicted score margin between two clips is well calibrated on our held-out test split, supporting data filtering via a simple score threshold. TuneJury generalizes to both held-out test pairs and out-of-distribution benchmarks, remaining competitive with prior baselines on the latter. For generators released after training, we introduce anchor calibration, a post-hoc, per-system Bradley-Terry calibration that recovers agreement at substantially better data efficiency than from-scratch retraining. The same frozen reward drives consistent reward-axis gains across three downstream applications: inference-time best-of-N selection, DITTO-style latent optimization, and expert-iteration post-training. TuneJury is available at https://github.com/yonghyunk1m/TuneJury.

18.
bioRxiv (Bioinfo) 2026-06-21

Expanding the GUSome: Structure-guided identification and characterization of gut microbial β-glucuronidases

The gut microbiome-encoded {beta}-glucuronidase (GUS) enzymes have a significant effect on human physiology through their deglucuronidation activity on endogenous and exogenous glucuronides. GUS activity also significantly influences the pharmacokinetics, efficacy and toxicity of various drugs including chemotherapeutic drugs. Given their crucial role in drug metabolism, GUS enzymes have emerged as promising targets for therapeutic intervention. Here, we have identified and characterized 79 unique GUS enzymes through a structure-guided approach. Structural modelling of these GUS enzymes revealed a conserved core and active-site residues with significant variations in the number and nature of the C-terminal domains. A new classification system based on the number and type of additional C-terminal domains is presented for the GUS proteins. Further, GUS enzymes have been categorized into different loop categories linked to their substrate preferences. The relationship between domain architecture and loop-type is explored by sequence similarity network analysis. We could successfully express, purify and validate GUS processing capability of a panel of identified GUS proteins. The nature of oligomer organization has been deciphered by SEC and DLS studies. Further, we have identified additional GUS enzymes capable of processing SN-38G, glucuronidated form of anticancer drug, irinotecan. These newly identified GUS enzymes will offer valuable insights into gut microbial GUS diversity and their role in understanding the population-specific drug-induced adverse effects on human health.

19.
medRxiv (Medicine) 2026-06-15

Primary care practitioners preconception health literacy and information-seeking: A cross-sectional survey.

Background Parental health before pregnancy influences maternal and child outcomes. Primary care professionals, including general practitioners [GPs], midwives, and naturopaths, can provide preconception care, yet many report limited knowledge and difficulty accessing relevant information. This study described Australian GPs, midwives, and naturopaths preconception health literacy, including knowledge and ability to access information. Methods Between July and September 2022, Australian GPs, midwives, and naturopaths completed a 32-item online cross-sectional survey. Participants were recruited through professional associations, and data were analysed using descriptive and inferential statistics Results Participants (N=373) included naturopaths (40.7%), GPs (32.4%), and midwives (26.8%). Reported barriers to clinician health literacy including lack of preconception care resources (25.5%), and limited clinician knowledge (23.6%). The proportion identifying limited clinician knowledge differed significantly between professions (GP: 31.4%; midwives: 23.0%; naturopaths: 17.8%; p=0.030). The highest level of accurate knowledge regarding preconception exposures was for pre-pregnancy obesity (82.7%), while low birth weight was the most accurately identified preconception outcomes (83.7%). Incorrect responses were most common for maternal multivitamin use as an exposure (28.3%) and childhood leukaemia as an outcome (26.3%). Differences between professions were strongest for infant outcomes, with moderate associations observed for shoulder dystocia (V=.2355), precipitous labour (V=.2173), macrosomia (V=.2060), labour dystocia (V=.2018) and cryptorchidism (V=.2018). Discussion Preconception health literacy varies across primary care professions. Clinicians require greater access to targeted resources and education tailored to their differing scopes of practice and experience. Improving clinician preconception health literacy may strengthen consistent evidence-based care and support better maternal, child, and long-term family health outcomes.

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

Hybrid VQE-CVQE algorithm using diabatic state preparation

arXiv:2512.04801v2 Announce Type: replace Abstract: We propose a hybrid variational quantum algorithm that has variational parameters used by both the quantum circuit and the subsequent classical optimization. Similar to the Variational Quantum Eigensolver (VQE), this algorithm applies a parameterized unitary operator to the qubit register. We generate this operator using diabatic state preparation. The quantum measurement results then inform the classical optimization procedure used by the Cascaded Variational Quantum Eigensolver (CVQE). We demonstrate the algorithm on a system of interacting electrons and show how it can be used on long-term error-corrected as well as short-term intermediate-scale quantum computers. Our simulations performed on IBM Brisbane produced energies well within chemical accuracy.

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

A Survey on Agentic Security: Applications, Threats and Defenses

LLM-based agents are now used throughout cybersecurity. While these agents facilitate powerful and autonomous security applications, their autonomy opens up new attack surfaces, and the security community is actively building defenses to secure them. Yet the literature on this subject has grown quickly and unevenly. Existing surveys treat applications, threats, and defenses in isolation, leaving no unified account of how an agent's capabilities, vulnerabilities, and countermeasures interconnect. In this work we present the first holistic survey of the agentic security landscape, structuring the field around the fundamental pillars of Applications, Threats and Defenses. We provide a comprehensive taxonomy of over 260 papers, explaining how agents are used in downstream cybersecurity applications, inherent threats to agentic systems, and countermeasures designed to protect them. In addition, we provide detailed pillar-specific and cross-cutting analyses that show the security-lifecycle coverage of agentic applications, comparison between red-teaming and blue-teaming agents, and the adversarial use of red-teaming applications. On the threat side, we analyze the entry points and agent-loop stages that attacks target, their specificity to the agentic setting, and the threat models they assume. On the defense side, we analyze the prevailing defense strategies, their cost and security trade-offs, and where in the agent lifecycle they are deployed. We further map which defenses cover which attack classes and chart trends in agent architecture, backbone model usage, data modality coverage, and the growth of attack and defense research over time. Taken together, these findings indicate that agentic systems are structurally fragile by default and that securing them will require defenses that span the full agent lifecycle rather than single-layer fixes.

22.
arXiv (CS.LG) 2026-06-12

Simultaneous Latent Budget Trees for Stratified Classification

arXiv:2606.13295v1 Announce Type: cross Abstract: In the era of Explainable Artificial Intelligence, there is a renewed focus on single trees for their ease of interpretation. This paper introduces Simultaneous Latent Budget Trees, a probabilistic machine learning framework for classification trees in the presence of a stratification factor such as a temporal, spatial, or demographic variable, acting as a control variable or potential confounder. Standard tree growth procedures are not designed to optimize a conditional split rule. A model-based split rule is proposed in which child nodes are interpreted as latent components of a simultaneous mixture model, such as the Simultaneous Latent Budget Model and its constrained versions, fitted to the parent node. Mixing parameters drive the observations, differently for each group, to the child nodes whereas latent budgets parameters update the response classes profile of each level of the control variable. Parameters are estimated by least squares considering a neural network perspective of the model. An informative tree structure can be interactively visualized with interpretation aids on the node and the paths, including visual pruning and decision tree selection procedure. Suitable measures are proposed to handle an unbalanced response class distribution. The proposed methodology is applied to investigate gender-related differences in disease progression of Amyotrophic Lateral Sclerosis. The SLBT library with the various tree-based algorithms is available in the linked GitHub repository.

23.
arXiv (CS.CV) 2026-06-16

Reasoning in Computer Vision: Taxonomy, Models, Tasks, and Methodologies

Visual reasoning matters for many computer vision tasks that go beyond surface-level object detection and classification. Despite progress in relational, symbolic, temporal, causal, and commonsense reasoning, existing surveys typically cover only one part of the problem, such as visual question answering, scene-graph generation, neuro-symbolic AI, or multimodal chain-of-thought, and rarely analyze reasoning types, methodologies, and evaluation protocols together. This survey addresses that gap. Following a structured literature review, we group visual reasoning into five major types (relational, symbolic, temporal, causal, and commonsense) and examine how each is implemented across methods that range from graph-based models, memory networks, attention mechanisms, and neuro-symbolic systems to reasoning with vision-language models (VLMs) and multimodal large language models (MLLMs), including visual chain-of-thought, visual programming, and tool-augmented and test-time reasoning. We then review evaluation protocols for functional correctness, structural consistency, and causal validity, and we analyze their limits in generalizability, reproducibility, faithfulness, and explanatory power. We also identify open challenges: scaling to complex scenes, integrating symbolic and neural paradigms more deeply, the shortage of comprehensive benchmarks, language-prior shortcuts and hallucination in foundation models, and reasoning under weak supervision. Finally, we set out a research agenda for vision systems and argue that connecting perception and reasoning is necessary for transparent, trustworthy, and cross-domain models, especially in high-stakes settings such as autonomous driving and medical diagnostics.

24.
arXiv (CS.CL) 2026-06-17

Atlas: Orchestrating Heterogeneous Models and Tools for Multi-Domain Complex Reasoning

The integration of large language models (LLMs) with external tools has significantly expanded the capabilities of AI agents. However, as the diversity of both LLMs and tools increases, selecting the optimal model-tool combination becomes a high-dimensional optimization challenge. Existing approaches often rely on a single model or fixed tool-calling logic, failing to exploit the performance variations across heterogeneous model-tool pairs. In this paper, we present ATLAS (Adaptive Tool-LLM Alignment and Synergistic Invocation), a dual-path framework for dynamic tool usage in cross-domain complex reasoning. ATLAS operates via a dual-path approach: (1) training-free cluster-based routing that exploits empirical priors for domain-specific alignment, and (2) RL-based multi-step routing that explores autonomous trajectories for out-of-distribution generalization. Extensive experiments across 15 benchmarks demonstrate that our method outperforms closed-source models like GPT-4o, surpassing existing routing methods on both in-distribution (+10.1%) and out-of-distribution (+13.1%) tasks. Furthermore, our framework shows significant gains in visual reasoning by orchestrating specialized multi-modal tools.

25.
arXiv (CS.AI) 2026-06-15

FlexMS: A Unified Public Benchmark for Molecule Tandem Mass Spectrum Prediction

arXiv:2602.22822v3 Announce Type: replace Abstract: Tandem mass spectrometry (MS/MS) is central to small molecule identification, but current deep learning systems for spectrum prediction still remain difficult to evaluate and deploy in practice. While novel architectures constantly claim state-of-the-art performance, inconsistent metadata conditioning and entangled preprocessing pipelines hinder fair architectural comparisons. Besides, existing evaluations are often restricted to curated datasets, failing to capture the heterogeneity and cross-domain shifts of real-world metabolomics. Furthermore, current benchmarks lack difficulty-aware diagnostics and leave blind to how models behave under specific compute or data constraints. To address this, we present FlexMS, a modular public-data benchmark framework that standardizes MS/MS prediction across public resources while keeping molecular encoders, metadata conditioning, predictor heads, and downstream retrieval under one protocol. FlexMS establishes a fair evaluation playground which significantly lowers the barrier for integrating new predictive tools. Rather than solely optimizing for average scores, FlexMS augments aggregate accuracy with difficulty-aware diagnostics, providing actionable guidance on model selection across different compute constraints, data scales, and downstream retrieval objectives. Ultimately, FlexMS provides the community with a reproducible standard to identify which algorithmic conclusions are stable and which operating points are most viable in practice.