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

Neural Slack Variables for Shape Constraints

arXiv:2606.13803v1 Announce Type: new Abstract: Enforcing functional inequality constraints such as monotonicity and convexity in neural networks is a fundamental challenge in many industrial and scientific applications. Classical one-sided penalty methods, along with primal-dual methods gated by complementary slackness, provide constraint gradients only at violated locations, resulting in fragile satisfaction. Architectures that guarantee feasibility by construction, on the other hand, remain largely limited to elementary cases and impose additional inductive biases. We introduce neural slack variables, a deep learning native primal-side approach that converts constraint enforcement into a regression problem by coupling the primary network with a jointly learned auxiliary network. The auxiliary network serves as a valid target for the primary network's constraint quantities, inducing feasibility and regularity. Neural slack variables achieve zero measured violations on dense-grid monotonicity and convexity test cases, where penalty and primal-dual baselines leave residual violations, and enable arbitrage-free learning of volatility surfaces, an open industrial challenge in quantitative finance.

02.
arXiv (CS.CV) 2026-06-16

Variational Network with Wavelet-based UNET in Accelerated MRI Reconstruction from Under Sampled K-space Data

Fully sampled MRI requires dense k-space acquisition, leading to long scan times, reduced clinical throughput, and increased sensitivity to patient motion. Accelerated MRI addresses this by acquiring undersampled k-space data and reconstructing the missing information computationally. However, reconstruction from undersampled measurements is highly ill-posed and can introduce aliasing artifacts, noise amplification, and loss of anatomical detail. Although conventional parallel imaging and compressed sensing methods mitigate these issues, and deep learning methods have further improved reconstruction quality, preserving high-frequency structures under aggressive undersampling remains challenging. In this work, we propose a Variational Network with a Wavelet-based U-Net (W-UNet) for accelerated MRI reconstruction. The framework combines physics-guided iterative reconstruction with learnable multi-scale frequency representations. Standard pooling operations are replaced with Discrete Wavelet Transform and Inverse Wavelet Transform modules, enabling lossless downsampling while preserving low-frequency structure and high-frequency edge details. Integrated into the refinement and sensitivity map estimation stages, the proposed design improves artifact suppression, feature preservation, and reconstruction fidelity in both single-coil and multi-coil settings. Experiments on fastMRI knee and M4Raw brain datasets show state-of-the-art performance. Ablation studies further confirm the effectiveness of wavelet-based feature decomposition for accelerated MRI reconstruction.

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

On the Memorization Behavior of LLMs in Generative Recommendation: Observations, Implications, and Training Strategies

arXiv:2606.17276v1 Announce Type: cross Abstract: Generative recommendation (GR) has emerged as a promising direction for recommender systems. Recently, large language models (LLMs) have been increasingly adopted for GR, as their rich pretrained knowledge is expected to help them generalize beyond common user behavior patterns that traditional memorization-oriented baselines can capture. However, existing LLM-based GR works largely ignore LLMs' well-known tendency to memorize, which, if present in LLMs fine-tuned for GR, would restrict their utilization of pretrained knowledge. In this work, we investigate this concern by examining one-hop memorization, where a model recommends items that are direct successors of items in the training data. We show that LLMs do this more than non-LLM-based GR models-in fact, the vast majority of their gains over GR baselines are actually on users whose target items can be predicted through one-hop memorization. We intuit that improving performance on the remaining users requires LLMs to learn richer item-item relations beyond one-hop transitions. To achieve this, we propose IIRG, a novel training strategy that teaches LLMs to capture: (1) collaborative relations derived from item co-occurrences across multiple hops in user sequences, and (2) semantic relations among items with similar themes, both of which can serve as useful recommendation signals. We show that IIRG significantly improves over LLMs trained solely with standard next-item prediction, with especially large gains for users whose test items are not covered by train-time one-hop transitions.

04.
arXiv (CS.AI) 2026-06-11

End-to-End Machine Learning for Depressive State Classification via EEG and fNIRS

arXiv:2606.11555v1 Announce Type: cross Abstract: The escalating demand for mental healthcare, driven by rising societal stress, highlights the limitations of traditional psychiatric diagnostics. Conventional methods - relying primarily on clinical interviews and patient self-reports - are inherently vulnerable to subjective bias and the varying empirical judgment of practitioners. To address the need for quantitative evaluation, biological signal-based detection, including electroencephalography (EEG) and functional near-infrared spectroscopy (fNIRS), has emerged as a promising objective alternative. Such technology is particularly vital for identifying latent depressive states that may be unrecognized by the subjects themselves. Furthermore, in aging populations, the high comorbidity between depression and dementia necessitates early differentiation to prevent mutual symptom exacerbation and maintain Quality of Life (QoL). This pilot study of eleven healthy students establishes a framework for biological signal-based depression detection, serving as a foundational step toward automated, objective diagnostic tools for clinical use.

05.
arXiv (CS.AI) 2026-06-17

ARVO: Atlas of Reproducible Vulnerabilities for Open-Source Software

arXiv:2606.17283v1 Announce Type: cross Abstract: Achieving reproducibility, quantity, and diversity in vulnerability datasets has long been viewed as an inherent three-way trade-off, where improving one dimension often comes at the cost of the others. In practice, reproducibility has been the dimension most often neglected. This has limited what can be automatically extracted from historical bug datasets, and has reduced their utility for downstream security research. In this work, we propose a method to produce a new security dataset which ensures reproducibility for diverse vulnerabilities at scale by identifying the key obstacles to large-scale bug reproduction and addressing them with general solutions. Using this method, we introduce full reproducibility to the largest open source software vulnerability dataset (OSS-Fuzz) and construct the ARVO dataset (an Atlas of Reproducible Vulnerabilities in Open-source software). ARVO is a large-scale dataset consisting of over 6,100 real-world vulnerabilities across 311 projects. Focusing on reproducibility, ARVO differs from existing datasets by providing each vulnerability in a form that can be consistently rebuilt, triggered, and analyzed across versions. Reproducibility also enables automatic identification of the corresponding patch for each vulnerability and supports direct interaction with vulnerabilities after code changes, capabilities that existing large-scale datasets do not provide. In our evaluation, ARVO successfully reproduces 81% of vulnerabilities and achieves 89.4% accuracy on the located patches. We also discuss ARVO's influence on both upstream practices and downstream security research.

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

To GAN or Not To GAN: Segmentation Analysis on Mars DEM

arXiv:2606.13252v1 Announce Type: new Abstract: To better understand Martian Surface, which is needed to enable Rovers navigate Mars with ease, it is necessary to be able to determine the location of mounds. Detecting and studying these morphologies can also help us find evidence of extraterrestrial life, in this case, more specifically, water or signs of life conducive environments. Detection of mounds was done by manually mapping morphological parameters onto Digital Elevation Models. This paper solves the problem by automatically detecting and or predicting mounds on Mars using Neural Network based Semantic Segmentation methodologies. This is done by using supervised semantic segmentation model and generative adversarial approach. A comparison of the approaches shows that adding extra artificially generated data did not improve the result.

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

QoS-Aware Token Scheduling and Private Data Valuation for Multi-Modal Agentic Networks

arXiv:2606.15573v1 Announce Type: new Abstract: In agentic systems, human-generated data records anchor the value of AI services. Yet cloud compute pipelines centralize processing on remote servers. Data centralization reduces personal data sovereignty and may potentially degrade the quality of service (QoS). Meanwhile, user contributions are diverse in quantity and quality: decentralized records can be biased, noisy, and heterogeneously distributed. To address the data challenge, we study fair token allocation and private data valuation for decentralized and resource-constrained agentic systems. Our approach embeds multi-modal representations in a shared semantic space and releases differentially private (DP) prototypes to preserve utility while reducing semantic leakage. With the DP guarantee, we design a fair token allocation scheme that rewards effective contributions and remains robust to data heterogeneity and AI resource scarcity. Extensive simulations demonstrate improved contribution-based fairness and QoS compared to standard benchmarks. The improved resistance to image reconstruction attacks indicates enhanced privacy for multi-modal personal data.

08.
arXiv (quant-ph) 2026-06-11

Clifford disentanglers for entanglement reduction in molecular electronic structure simulations

arXiv:2606.12056v1 Announce Type: new Abstract: Entanglement is a key bottleneck limiting the efficiency of tensor-network and quantum simulations of molecular electronic structures. Here, we systematically assess and extend Clifford disentanglers as a structure-preserving approach to entanglement reduction: they can modify the entanglement structure of qubit wavefunctions while retaining the Pauli-string form of qubit Hamiltonians. To enable a practical search over Clifford transformations, we classify Clifford operators by their action on the Schmidt spectrum across a bipartition, reducing the two- and four-qubit search spaces to 20 and 91392 representatives, respectively. Embedded in an iterative Clifford-augmented matrix product state framework, these transformations reduce the energy errors at fixed bond dimension for the molecular test cases studied and mitigate the dependence on orbital orderings and fermion-to-qubit mappings. We further show that Clifford disentanglers can also benefit quantum simulations such as the shallow-circuit variational quantum eigensolver calculations. Together, these results establish Clifford disentanglers as a useful structure-preserving entanglement-engineering tool for tensor-network and quantum simulations of molecular electronic structure, while also clarifying their correlation dependence and motivating future developments.

09.
arXiv (math.PR) 2026-06-17

Moment generating function of the tacnode process

作者:

arXiv:2606.17771v1 Announce Type: cross Abstract: The tacnode process is a universal determinantal point process arising in non-intersecting particle systems and random tiling models. In this paper, we study the generating function for the counting functions of the tacnode process on a union of $m$ intervals, $m\in\mathbb{N}^{+}$. Our first result provides an integral representation for the $m$-point generating function in terms of the Hamiltonian governing a system of $8m+4$ coupled differential equations. Combined with several differential identities for this Hamiltonian, the representation yields the large gap asymptotics, up to and including the constant term. As further applications, we obtain asymptotic formulae for the expectations, variances, and covariances of the counting functions, and establish a central limit theorem for their joint fluctuations. These results extend the previously known $1$-point theory for the tacnode process to the multi-interval setting with multiple discontinuities.

10.
arXiv (math.PR) 2026-06-19

The t-Split Two-Periodic Aztec Diamond Model

arXiv:2606.19507v1 Announce Type: new Abstract: In this work we consider an Aztec diamond model split into two unequal regions which are asymptotically fixed in size. Each region is weighted with a distinct two-periodic weighting. We refer to this model as the t-split two-periodic Aztec diamond, to signify its difference from the previous work title Split Two-Periodic Aztec Diamond, where the model was split into two equal regions. We derive an integral expression for the correlation kernel of the model and give a partial description of the scaling limit behavior, along with a conjecture for the remainder. We refer to the larger and smaller sides of the model as the dominant and non-dominant sides, and to the location of the weight change as the interface. The dominant side exhibits a limit shape that depends only on its own weighting and is identical to that of the two-periodic Aztec diamond, while the non-dominant side appears to have a novel limit shape that depends on both weightings and the location of the interface. Lastly, we consider the complete limit shape in the case where the dominant side two-periodic parameter goes to 0.

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

SSNAPS: Audio-Visual Separation of Speech and Background Noise with Diffusion Inverse Sampling

arXiv:2602.01394v2 Announce Type: replace-cross Abstract: This paper addresses the challenge of audio-visual single-microphone speech separation and enhancement in the presence of real-world environmental noise. Our approach is based on generative inverse sampling, where we model clean speech and ambient noise with dedicated diffusion priors and jointly leverage them to recover all underlying sources. To achieve this, reformulate a recent inverse sampler to match our setting. We evaluate on mixtures of 1, 2, and 3 speakers with noise and show that, despite being entirely unsupervised, our method consistently outperforms leading supervised baselines in WER across all conditions. We further extend our framework to handle off-screen speaker separation. Moreover, the high fidelity of the separated noise component makes it suitable for downstream detection of the acoustic scene. Code and pretrained models will become available upon acceptance. Demo page: https://ssnaps2026.github.io/ssnaps2026/

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

GENEB: Why Genomic Models Are Hard to Compare

Progress in genomic foundation models is difficult to assess due to fragmented benchmarks, incompatible evaluation protocols, and task-specific reporting. As a result, claims of superiority or generality across models are often not directly comparable. We introduce GENEB, a large-scale diagnostic benchmark that evaluates frozen representations from 40 genomic foundation models across 100 tasks spanning 13 functional categories under a unified probing-based protocol, including few-shot regimes. GENEB enables controlled comparison across model scale, architecture, tokenization, and pretraining data while explicitly exposing task-level trade-offs. Our analysis shows that aggregate leaderboards are unstable: model rankings vary sharply across task categories, scale provides only modest and inconsistent gains, and architectural and pretraining alignment frequently outweigh parameter count. These results highlight limitations of current evaluation practices and position GENEB as a reference framework for principled comparison and category-aware model selection in genomic machine learning.

13.
arXiv (CS.CV) 2026-06-18

SMART: A Flexible, Interpretable, and Scalable Spatio-temporal Brain Atlas from High-Resolution Imaging Data

We introduce SMART, a framework for learning a flexible, interpretable, and scalable spatio-temporal brain atlas from longitudinal high-resolution 3D medical images. Existing approaches to spatio-temporal atlas construction rely on black-box generative models that lack flexibility, limit interpretability, and struggle to scale to high-dimensional data. SMART addresses these challenges by learning a continuous disease-time atlas that decouples global group-wise disease dynamics from their patient-specific anatomical manifestation. Guided by anatomically inspired priors, SMART models interpretable global trajectories of regional progression along a shared disease timeline through region-specific differential equations. Global trajectories are further personalized to individual anatomies via dense diffeomorphic displacements parameterized by a flexible and scalable multi-scale Neural Cellular Automata. Evaluated on five longitudinal MRI datasets in Alzheimer's disease (ADNI-1/GO/2, OASIS-3, AIBL; > 1,300 subjects), SMART produces anatomically meaningful predictions of disease progression and achieves state-of-the-art forecasting accuracy and improved temporal consistency over adversarial and diffusion baselines. Our approach establishes a new paradigm for flexible, interpretable, and scalable modeling of spatio-temporal change in high-dimensional medical image time-series.

14.
arXiv (CS.AI) 2026-06-18

DecNefSimulator: A Modular, Interpretable Framework for Decoded Neurofeedback Simulation Using Generative Models

arXiv:2511.14555v4 Announce Type: replace-cross Abstract: Decoded Neurofeedback (DecNef) is a promising non-invasive approach to brain modulation with wide-ranging applications in neuromedicine and cognitive neuroscience. However, progress in DecNef research remains constrained by subject-dependent learning variability, reliance on indirect measures to quantify progress, and the high cost and time demands of experimentation. We present DecNefSimulator, a modular and interpretable simulation framework that formalizes DecNef as a machine learning problem. Beyond providing a virtual laboratory, DecNefSimulator enables researchers to model, analyze and understand neurofeedback dynamics. Using latent variable generative models as simulated participants, DecNefSimulator allows direct observation of internal cognitive states and systematic evaluation of how different protocol designs and subject characteristics influence learning. We demonstrate how this approach can (i) reproduce empirical phenomena of DecNef learning, (ii) identify conditions under which DecNef feedback fails to induce learning, and (iii) guide the design of more robust and reliable DecNef protocols in silico before human implementation. In summary, DecNefSimulator bridges computational modeling and cognitive neuroscience, offering a principled foundation for methodological innovation, robust protocol design, and ultimately, a deeper understanding of DecNef-based brain modulation.

15.
medRxiv (Medicine) 2026-06-10

Optimisation of steatotic liver disease screening algorithm for resource-poor settings using machine learning

Background The European Association for the Study of the Liver (ESAL) - Steatotic Liver Disease (SLD) screening algorithm involves two steps; initial screening with FIB-4 followed by referral for vibration-controlled transient elastography (VCTE) in patients likely to have significant fibrosis (SF). However, VCTE is not widely available in resource-limited settings. Aim To optimise the EASL SLD screening algorithm for resource-poor settings using machine learning (ML). Methods We analysed data from 964 adults aged [≥]35 years who underwent VCTE at a tertiary referral centre in Sri Lanka between November 2024 and 2025. Multiple ML models using different methods and variable combinations were trained on 80% of the dataset and tested on the remaining 20%. Best models were selected based on performance and externally validated using data from 430 patients who underwent VCTE before November 2024. Model performance was compared with the FIB-4 using confusion matrices. Results A Random Forest model incorporating age, AST, ALT, and platelet count separately, rather than using FIB-4, outperformed. The all-variable ML model showed the best predictive performance for SF, with accuracy of 77.2%, recall of 0.762, precision of 0.778, and AUC-ROC of 0.818. The variables used in the model, in descending order of feature importance, were AST, platelet count, BMI, ALT, age, diabetes mellitus, hypertension, dyslipidaemia, sex, family history, hypothyroidism, diabetes complication and smoking. External validation demonstrated 75.1% accuracy and an AUC of 0.779. When used as the first step of the SLD screening algorithm, the all-variable ML model identified 37 (17.1%) additional true positives and reduced false-negative diagnoses by 50% compared with FIB-4. Conclusions ML-based models were more effective than the FIB-4 score as the first-line screening tool for VCTE referral, substantially improving the identification of patients with significant fibrosis in this South Asian cohort.

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

Resilient Consensus in Agentic AI

arXiv:2606.15024v1 Announce Type: cross Abstract: Large language model (LLM) agents are increasingly deployed in multi-agent systems where they must coordinate and agree on shared decisions. We ask whether classical resilient consensus theory, developed for deterministic agents, transfers to LLM agents that may behave adversarially. Framing LLM agreement as a Byzantine consensus game, we run controlled experiments on complete and general communication graphs. We find that prompted LLM agents fail to reach agreement that is achievable in principle: consensus can fail even in settings where classical theory guarantees that a convergent algorithm exists, and this failure persists across temperatures and horizons. At the same time, wrapping the agents with classical resilient consensus filters improves agreement. The benefit of filtering depends on how much robustness the underlying topology already provides. Our results suggest that classical resilient consensus theory is a useful lens for the safety of agentic AI.

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

Extracting Governing Equations from Latent Dynamics via Multi-View Contrastive Learning

arXiv:2606.13260v1 Announce Type: new Abstract: Identifying latent dynamical systems from noisy, high-dimensional measurements is a central problem at the intersection of representation learning, system identification, and scientific discovery. We present DYSCO, a multi-view temporal contrastive learning algorithm that jointly recovers latent trajectories and the governing dynamics from such observations, by leveraging multiple independent noisy views of the same underlying process to disentangle signal from noise. By parameterizing the dynamics in a structured functional basis, our framework further enables symbolic recovery of the governing equations within an affine gauge. We offer theoretical guarantees for strong identification up to an affine indeterminacy, extending prior identifiability results to the realistic setting of noisy nonlinear observations. Empirically, we demonstrate accurate recovery of both latent trajectories and flow fields across a diverse set of dynamical regimes (e.g., chaotic, oscillatory, and metastable) under both Gaussian and Poisson observation noise, the latter being particularly relevant for neural recordings.

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

UrbanWell: Benchmarking Multimodal Large Language Models for Spatio-Temporal Urban Wellbeing Analytics

arXiv:2606.15890v1 Announce Type: new Abstract: Understanding urban wellbeing from multimodal data requires integrating heterogeneous spatial and temporal signals, posing significant challenges for current multimodal large language models (MLLMs). We introduce UrbanWell, a large-scale benchmark designed to systematically evaluate the spatio-temporal reasoning capabilities of MLLMs for urban wellbeing analytics through joint modeling of satellite and street view imagery. UrbanWell spans 38 cities across multiple years and includes diverse indicators covering (1) environmental conditions (CO$_2$, NO$_2$, PM${2.5}$, and Normalized Difference Vegetation Index), (2) spatial accessibility (minimum distance to supermarkets and restaurants), (3) urban form (road length, road density, and land use), (4) urban vitality (population, economic activity diversity, and land use diversity), and (5) subjective perception attributes (e.g., safety, beauty, liveliness, wealth, and quietness). All indicators are aligned at grid level to enable standardized evaluation. Beyond static prediction, UrbanWell defines temporal reasoning tasks, including future value forecasting from historical observations and temporal trend classification. We benchmark 15 state-of-the-art representative MLLMs in a zero-shot setting, providing a comprehensive comparative evaluation across spatial and temporal dimensions. Experimental results indicate that while MLLMs capture salient spatial and perceptual cues, their performance varies substantially across heterogeneous urban indicators spanning environment and subjective perception. UrbanWell serves as a unified benchmark for evaluating multimodal spatial and temporal reasoning in urban wellbeing analytics, offering a standardized testbed for systematic assessment and future research on multimodal urban intelligence. Our codes and datasets are accessible via https://github.com/axin1301/UrbanWell-Benchmark.

19.
arXiv (CS.CV) 2026-06-16

Deep Learning in Seismic Interpretation: Federated Advances in Salt Dome Segmentation

Salt-dome delineation is a critical, high-impact task in subsurface geological interpretation, driving decisions in hydrocarbon exploration, reservoir modeling, and drilling safety. While convolutional encoder-decoder architectures have delivered significant improvements in automated salt segmentation, their widespread application is severely limited by data sovereignty concerns, dataset bias, and the scarcity of labeled seismic volumes. This paper introduces FedSaltNet, a Federated Learning (FL) framework explicitly engineered for robust, generalizable, and privacy preserving salt-dome segmentation. We couple a lightweight Small U-Net backbone, chosen for its efficiency and regularization properties with a novel Foreground-Weighted (FG-WEIGHTED) aggregation strategy designed to tackle domain-specific class imbalance. Through an extensive comparative study emulating non-IID conditions across four diverse seismic datasets (TGS, SEAM, F3, GBS), we demonstrate two critical findings: The FG-WEIGHTED algorithm effectively mitigates data heterogeneity, yielding a 4.0% relative improvement in Intersection over Union (IoU) over the best conventional FL method. The simple U-Net architecture proved essential, outperforming the higher capacity ResNet-18 U-Net variant by 166% in average IoU, underscoring the necessity of architectural simplicity in data-constrained federated environments. FedSaltNet provides a validated, high-performance solution that establishes the viability of federated deep learning for collaborative, next-generation subsurface interpretation.

20.
arXiv (quant-ph) 2026-06-16

Ultracold atomic lattice systems for simulating topological phases: A review

arXiv:2606.16598v1 Announce Type: cross Abstract: Owing to rapid recent progress, ultracold atomic lattice systems for simulating topological phases are now at a pivotal stage, evolving from established paradigms into increasingly versatile and programmable quantum simulators. In this review, we survey recent experimental advances across four major classes of platforms: optical lattices, including optical lattices with laser-assisted tunneling and optical Raman lattices; synthetic lattices in momentum or internal-state space; Floquet-engineered lattices; and optical tweezer arrays, all of which offer distinct capabilities for realizing and probing topological matter. For each class, we highlight representative experimental breakthroughs, the topological models that have been realized, and the advanced detection and characterization techniques employed, emphasizing how these complementary approaches collectively expand the frontier of quantum simulation. We also discuss emerging directions in strongly correlated and nonequilibrium topological phases, and conclude with an outlook on future prospects.

21.
bioRxiv (Bioinfo) 2026-06-12

Evaluating cell type annotations in single-cell omics in the absence of ground truth

Accurate cell type annotation is essential for single-cell transcriptomics, directly shaping downstream analyses and biological interpretations. Yet, objective evaluation of annotation quality remains a major challenge. Here, we argue that a cell type or cell state label has practical utility only if it captures a molecular pattern that is reproducible across biological replicates. Based on this principle, we introduce inter-sample consistency (ISC), a quantitative framework to assess annotation quality in single-cell RNA-seq datasets. Unlike existing cluster validation approaches, ISC distinguishes annotations that generalize across samples and individuals from those driven by technical or unwanted variation, thereby providing principled criteria for annotation quality and transferability. When applied to published single-cell atlases, ISC reveals widespread reproducibility gaps and provides actionable guidance for repairing inconsistent annotations. Notably, ISC enables benchmarking of automated cell type annotation tools even when ground-truth labels are unavailable, providing interpretable metrics to guide their development and evaluation. Implemented as the scTypeEval Bioconductor package, this framework offers a broadly applicable resource for evaluating and improving cell type annotations in single-cell RNA-seq experiments.

22.
arXiv (CS.LG) 2026-06-15

PepALD: Macrocyclic Peptide Generation via Autoregressive Latent Diffusion

arXiv:2606.14510v1 Announce Type: new Abstract: Macrocyclic peptides are promising therapeutic candidates for intracellular targets, but their design requires simultaneous control over non-natural monomer chemistry, ring topology, membrane permeability, and target binding. Existing SMILES- or HELM-string generative models either operate in long atom-level sequence spaces or treat monomers as symbolic tokens with limited chemical grounding. We introduce PepALD, an Autoregressive Latent Diffusion (ALD) foundation model for de novo macrocyclic peptide generation. The model represents HELM monomers with structured chemical embeddings, generates each residue through context-conditioned diffusion in chemically informed latent space, predicts R-group-aware ring closures during autoregressive generation, and aligns the denoiser to affinity rewards using winner-protected diffusion-adapted preference optimization. In silico experiments demonstrate PepALD's generation quality and reward-optimization performance against representative peptide generation baselines.

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

From Specification to Execution: AI Assisted Scientific Workflow Management

arXiv:2606.18425v1 Announce Type: cross Abstract: Scientific workflow management systems (WMS) support scalable and reproducible execution of complex pipelines, but workflow design, implementation, and debugging remain largely manual and require significant expertise. Recent approaches using large language models (LLMs) show promise for workflow generation from natural language, but often rely on direct code synthesis, which limits transparency, reproducibility, and integration with workflow systems. We present an AI-assisted approach to scientific workflow management that combines specification-driven workflow generation, automated debugging, and distributed execution. The method introduces a structured specification phase that separates workflow intent, design, and implementation, allowing validation prior to code generation. We also develop an LLM-based debugging agent that diagnoses and resolves failures across multiple system layers. To support distributed execution and user interaction, we integrate Pegasus, a widely used WMS, with a Model Context Protocol (MCP) layer, providing a unified interface for workflow submission, monitoring, and control. We evaluate the approach using a federated learning workflow for medical imaging, chosen for its parallel, iterative, and dependency-intensive structure. The system generated and executed large-scale workflows with thousands of jobs, reduced debugging effort, and allowed non-expert users to construct workflows with expert-level design patterns. These results indicate that end-to-end AI-assisted workflow generation and execution is feasible, and point toward AI-driven platforms for managing the scientific workflow lifecycle.

24.
arXiv (CS.AI) 2026-06-15

CARE: Controlling LLM-Generated Policies through Auditable Review of Evidence in Scientific Experimentation

arXiv:2606.14581v1 Announce Type: cross Abstract: Granting LLMs direct control over costly, irreversible scientific experiments leads to unsafe exploration and unstable performance, but discarding LLM creativity entirely sacrifices significant optimization potential. We introduce CARE (Controlling LLM-Generated Policies through Auditable Review of Evidence in Scientific Experimentation), an auditable controller for high-throughput experimentation (HTE) optimization that keeps a non-LLM incumbent optimizer as the default action path while using LLMs to revise challenger ranking policies. Before each outcome is revealed, a public-evidence intervention gate compares the challenger with the incumbent. It authorizes the challenger's selection only when the evidence available before selection supports the change, with the decision recorded in the audit log. CARE outperforms all other evaluated methods on Minerva/Olympus and ChemLex benchmarks, with final-best improving from 80.0 to 88.5 on Minerva/Olympus and from 83.9 to 92.1 on ChemLex, relative to the public incumbent. Our experiments indicate that LLM self-evolution is more reliable when it expands the proposal space under an auditable controller, rather than directly choosing experiments.

25.
arXiv (math.PR) 2026-06-17

Convergence rate of Euler–Maruyama scheme to the invariant probability measure under total variation distance for the SDEs

arXiv:2505.04218v3 Announce Type: replace Abstract: This article shows the geometric decay rate of Euler-Maruyama scheme for one-dimensional stochastic differential equation towards its invariant probability measure under total variation distance. Firstly, the existence and uniqueness of invariant probability measure and the uniform geometric ergodicity of the chain are studied through introduction of non-atomic Markov chains. Secondly, the equivalent conditions for uniform geometric ergodicity of the chain are discovered, by constructing a split Markov chain based on the original Euler-Maruyama scheme.