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01.
arXiv (CS.LG) 2026-06-12

Limits of spectral learning under noise

arXiv:2606.13067v1 Announce Type: new Abstract: Learning functional relationships from noisy data is a central problem in scientific inference. Spectral methods approximate unknown functions by expanding them in a basis and estimating the corresponding coefficients from data, but the stability of these coefficients under noise remains poorly understood. Here we study supervised regression with additive label noise using sparse spectral representations across multiple bases and dimensions. We show that noise induces a predictable drift in the learned coefficient vector whose magnitude depends on the effective number of active spectral modes. After whitening the empirical feature geometry, we derive a closed-form expression for the overlap between noisy and noiseless coefficient vectors, revealing a universal degradation curve governed by a single intrinsic noise scale. Numerical experiments across Fourier, Legendre, Bessel, and Haar bases confirm the theoretical prediction. The results demonstrate that spectral learning exhibits a fundamental noise threshold beyond which coefficient estimates become unstable, placing intrinsic limits on recovering functional structure from noisy data.

02.
arXiv (CS.AI) 2026-06-17

Agentic Discovery of Non-Canonical Antimicrobial Peptides with AMPGAN v3

arXiv:2606.17127v1 Announce Type: cross Abstract: Antimicrobial resistance causes to over a million deaths annually. Antimicrobial peptides (AMPs) are a promising solution, but generative AMP models are not yet ready to design peptides with non-natural amino acids and/or chemical modifications, which are essential for real-world peptide drugs. We present AMPGAN v3, a multi-objective conditional GAN that expands the generative vocabulary to D-amino acids and N/C-terminus modifications such as amidation. By separating adversarial and activity-aware supervision across two specialized discriminators, AMPGAN v3 substantially improves training stability and outperforms prior generative AMP models on external classifiers. We validated five candidates spanning three structural classes in vitro; two showed activity against Gram-positive strains, with the best candidate reaching MIC 8 {\mu}g/mL against B. subtilis. To support downstream curation, we further present PepCraft, a multi-agent framework for end-to-end AMP discovery in which a Planning Agent orchestrates specialized executors for generation, filtering, and verification. Its prioritization recommendations align with our in vitro outcomes. Together, these contributions let us examine, on a small but real scale, how generative and agentic AI compose in therapeutic peptide discovery. Code: https://github.com/marszzibros/AMPGANv3

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

Symplectic Transversality and Endpoint Green Estimates for Finite-Horizon Pontryagin Systems

arXiv:2606.17762v1 Announce Type: cross Abstract: We study horizon-uniform local branches of finite-horizon discrete-time Pontryagin boundary value systems after smooth control elimination. The central input is a two-point endpoint inverse for the linearization. We verify this inverse from scaled stable–unstable boundary transversality, prove the associated endpoint-corrected Green estimate, and combine it with weighted contractions to obtain existence, uniqueness, Lipschitz dependence, and first-order expansions with constants independent of the horizon. The framework covers smooth nonlinear endpoint maps, including the original Pontryagin rows that fix the initial state and couple the terminal costate to the terminal state. Symplectic and Riccati criteria verify the inverse hypothesis at the level of the matrix data; in particular, every stabilizable linear-quadratic system with invertible dynamics and definite weights is covered, including noncommuting coupled data. A numerical section illustrates the certificates and the horizon-uniform first-order expansion.

04.
arXiv (quant-ph) 2026-06-16

Flux magnetism in a strongly interacting dipolar lattice supersolid under tunable gauge fields

arXiv:2509.05058v2 Announce Type: replace-cross Abstract: Supersolidity and magnetism are fundamental phenomena characterizing strongly correlated matter. Here we unveil a mechanism that directly connects these two regimes and can be experimentally accessed in ultracold atomic systems. Specifically, we exploit the distinctive properties of magnetic lanthanide atoms trapped in a one-dimensional anti-magic wavelength optical lattice. This platform enables a realistic implementation of a triangular Bose-Hubbard ladder featuring two key ingredients: strong long-range interactions and tunable gauge fields. Owing to these properties, our numerical analysis reveals a robust lattice supersolid regime with finite fluxes in each triangular plaquette. Remarkably, we show that the density modulation of the supersolid phase and a finite gauge field induce magnetic ordering of the fluxes, forming ferromagnetic and ferrimagnetic patterns. Our results thus reveal a fascinating quantum effect that bridges supersolidity and magnetism.

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

Dynestyx: A Probabilistic Programming Library for Dynamical Systems

arXiv:2606.16985v1 Announce Type: cross Abstract: State-space models (SSMs) are the standard formalism for Bayesian treatment of dynamical systems, with natural applications in statistics, signal processing, and machine learning. Despite their importance in both theory and application, dynamical systems have proven difficult to incorporate in modern probabilistic programming languages (PPLs), making state-of-the-art methods less accessible to practitioners and introducing friction in following the "Bayesian workflow." We introduce dynestyx, a probabilistic programming library with first-class support for SSMs, including state-of-the-art methods in the estimation of both states and parameters. Through a single, unified interface, users may specify arbitrary priors for discrete-time or continuous-time dynamical systems, perform inference over mixed-effect data, and make state and parameter estimates with principled uncertainty quantification.

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

Protein-Based Fish Species Identification: Dataset, Models, and Insights from Native Bangladeshi Fish

arXiv:2606.18302v1 Announce Type: cross Abstract: Correct identification of fish species is highly significant for food security, economic development, and climate resilience in Bangladesh. Protein sequences directly reflect functional and evolutionary constraints which are important for species authentication and biodiversity monitoring. Yet there exists no benchmark for native Bangladeshi fish species identification from protein sequence. In this study, we addressed this gap by introducing the first curated dataset for nine native Bangladeshi fish species of 2845 high quality protein sequences. We also established the first protein sequence classification baseline for this domain through a systematic benchmarking of seven architectural paradigms. Moreover, we propose a realistic deployable novel hybrid architecture of MotifCNN and Transformer with Terminal-Aware Positional-Encoding (MotifCNN-Transformer+TA-PE). Our novel architecture achieves 79.80% accuracy with macro-F1 of 0.80. The highest 83.04% accuracy is achieved by finetuned protein language model ProtBERT that has 420M parameters and requires dual 16GB GPUs for inference. According to McNemar's test, ProtBERT's 3.24% accuracy gain over our MotifCNN-Transformer+TA-PE is statistically insignificant (p = 0.1120). Our novel architecture beats it among six of the nine classes in per class identification. Also our MotifCNN-Transformer+TA-PE is approximately 5x faster, 42x smaller, and supports 16x larger batch size than ProtBERT and has GPU free inference, making it more practical for deployment in resources constrained areas such as rural Bangladesh. Beyond this, our foundational work shows effects of phylogenetic relationships on sequence similarity and establishes pathways for fisheries management, food authentication and biodiversity conservation in South Asia's protein dependent economy.

07.
arXiv (CS.AI) 2026-06-11

Continual Quadruped Robots Coordination via Semantic Skill Discovery

arXiv:2606.08102v2 Announce Type: replace-cross Abstract: Multi-quadruped coordination has attracted increasing attention due to its enhanced payload capacity, broader contact coverage, and improved adaptability to challenging tasks. Existing methods for multi-quadruped manipulation typically focus on predefined or closed task families, often relying on multi-agent reinforcement learning (MARL) to train task-specific coordination policies. However, such methods struggle in open-ended continual learning settings, where tasks arrive sequentially and robots are expected to acquire new coordination skills while reusing previously learned ones without catastrophic forgetting. To address this challenge, we propose Conquer, a semantic skill-library framework that formulates continual multi-quadruped coordination as a retrieve-adapt-update process. First, to accommodate varying team sizes across tasks, we design a team-structured Self-Allies-Goal (SAG) backbone that supports variable-cardinality robot teams by explicitly modeling each robot's own state, teammate context, and task goal. For each incoming task, Conquer constructs a task-level semantic descriptor from pre-execution information and retrieves a relevant skill from the library for adaptation. After successful execution, Conquer updates the skill library by extracting trajectory-level semantic descriptors and organizing them according to semantic distance, thereby enabling continual skill accumulation and cross-task knowledge transfer. Simulation experiments show that Conquer achieves a final average success rate of 95.6%, demonstrating strong forward transfer and negligible catastrophic forgetting. Real-world rollouts on Unitree Go2 teams further validate the deployment feasibility of Conquer for practical multi-quadruped coordination. Simulation and real-robot demonstration videos are available at: https://conquer-project.pages.dev/.

08.
arXiv (math.PR) 2026-06-16

Universality in the target arrival statistics of non-conservative search processes

arXiv:2606.16025v1 Announce Type: cross Abstract: Stochastic search processes in which searchers are continuously introduced to and removed from a target search domain are fundamental to a wide class of physical and artificial systems. The theory of such non-conservative search processes is, however, much less developed than for search processes with a fixed number of particles. Here we exploit a natural mapping between non-conservative stochastic search and queueing theory to derive the full time-dependent distribution of target arrivals under minimal assumptions on the underlying search process. Remarkably, we find that the steady-state inter-arrival time distribution is exactly exponential, regardless of the details of the search process, showing a robust universality that emerges directly from the queueing framework. Thus, counterintuitively, the arrival statistics of a non-conservative search process are much simpler than sequential search-and-capture processes involving a fixed number of searchers. This has major implications for target resource accumulation, where the delivery of resources is counter-balanced by their downstream consumption.

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

Statistical Foundations of LLM-based A/B Testing: A Surrogacy Framework for Human Causal Inference

arXiv:2606.17165v1 Announce Type: cross Abstract: Organizations and researchers show increasing interest in using large language models (LLMs) in place of human participants in A/B tests, in the hope of experimenting faster and at lower cost. We study when a treatment effect estimated on LLM outcomes recovers the effect that would have been measured on the human population of interest. Distributional equivalence between LLM and human outcomes would make any standard estimator valid but is unrealistic. We therefore develop a statistical framework that adapts surrogate endpoint theory to LLMs. The framework shows that calibrating LLM outcomes to human outcomes identifies the average treatment effect under surrogacy and comparability conditions that are jointly weaker than distributional equivalence. When these conditions fail, the effect of interest is only partially identified, and we provide diagnostics that can falsify surrogacy on historical experiments together with a bound on the worst-case bias from limited overlap. We further show that the stochasticity inherent to LLMs introduces both bias and variance, but using an average of multiple draws as the surrogate mitigates both. We illustrate the methods and theory in simulations and an application to A/B tests on Upworthy headlines. A central takeaway from our work is that the validity of LLM outcomes as surrogates can only be falsified for past treatments and never verified for new ones, so human experiments remain indispensable for novel interventions. We discuss the role of LLM choice, prompting, and temperature as design variables, and how to size human experiments for validation.

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

ShipNet: A Geometric Deep Learning Surrogate for Real-Time Ship Hydrodynamics

arXiv:2606.15356v1 Announce Type: cross Abstract: Accurate prediction of hydrodynamic performance is central to ship design, yet high-fidelity computational fluid dynamics remains prohibitively expensive for large-scale parametric exploration. This motivates the development of data-driven surrogate models that provide rapid approximations to hydrodynamic predictions at substantially reduced cost. We present ShipNet, a geometric deep-learning surrogate that predicts both hull-surface pressure distributions and far-field free-surface wave patterns directly from hull geometry and speed. The network employs a regularized dynamic graph convolutional backbone on hull point clouds, with a multi-head decoder for simultaneous near-body pressure and free-surface elevation outputs. Training data consist of 420 inviscid free-surface simulations generated using a potential-flow panel method for two parent yacht hulls, each parameterized into 70 variants and evaluated at three speeds. ShipNet predicts per-point pressure coefficient and two-dimensional wave elevation map using a composite loss that combines point-wise regression and image-structure terms. On a geometry-held-out test set, ShipNet achieves R^2=0.98 for hull pressure and R^2=0.91 for wave fields. Inference requires approximately 0.15s per case, yielding over a 550x speedup relative to the potential-flow solver on conventional hardware. Limitations include the restricted geometry and speed ranges and the inviscid training data, while future work will extend the model to high-fidelity viscous simulations with physics-informed regularization.

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

Intrinsic Computational Functionalism and Simulated Consciousness

arXiv:2606.15348v1 Announce Type: cross Abstract: A common objection to artificial or simulated consciousness is that a simulated brain is no more conscious than simulated water is wet. We address this from the perspective of Intrinsic Computational Functionalism (ICF): if consciousness is computationally constituted, it depends not on externally imposed descriptions but on the computational structures a system physically realizes in virtue of its own causal-dynamical organization. In previous work we developed Canonical Functionalism as a mathematically precise special case of this anti-interpretivist program, identifying functional states by their complete future input-output roles under a fixed interface. Here we argue that this input-output construction, though important, is incomplete: as a behavioral boundary case of ICF, it makes lookup tables and unfolded systems that preserve the same boundary behavior canonically equivalent. A consciousness-relevant canonical representation must instead include internal mechanisms, interventions, and joint readouts belonging to the relevant intrinsic organization. We therefore define a mechanism-enriched canonical structure and use it to formulate Intrinsic Causal-Computational Realization (ICCR), a realization relation preserving physical implementation, intrinsic state individuation, transition structure, intervention profiles, and the relevant agent-body-world boundary. The central result is conditional: if conscious properties are invariants of intrinsic causal-computational organization, then any system satisfying ICCR realizes the same consciousness-relevant properties, whether biological, artificial, or simulated. We discuss objections including biological naturalism and integrated information theory. We conclude that to deny consciousness to a simulation, one must identify a consciousness-relevant intrinsic causal-computational structure that the simulation fails to realize.

12.
arXiv (CS.AI) 2026-06-16

Model Graph Inductive Learning for Knowledge Graph Completion

arXiv:2606.16509v1 Announce Type: new Abstract: Link prediction in knowledge graphs fundamentally depends on the quality of learned embeddings for entities and relations. However, most existing methods derive these embeddings by aggregating only the local neighborhood of each entity, neglecting the global structure of the knowledge graph. This limited view prevents models from capturing higher-level structural patterns that are essential for accurate and generalizable link prediction. To address these limitations, we introduce Model Graph Inductive Learning (MGIL), a framework that constructs a model graph by clustering entities based on the similarity of their incoming and outgoing relational structures or their entity types. A GNN is then applied to this model graph to produce embeddings that capture the global view of the knowledge graph. These embeddings subsequently serve as high-quality initial features %embeddings for the original knowledge graph, replacing random initialization and leading to more stable and expressive representations. Extensive experiments on standard and recently proposed inductive benchmarks demonstrate that MGIL achieves state-of-the-art or highly competitive performance in inductive link prediction, highlighting its effectiveness across diverse graph settings.

13.
arXiv (CS.CL) 2026-06-19

DeXposure-Claw: An Agentic System for DeFi Risk Supervision

Decentralized finance exposes supervisors to fast-moving, networked credit risks. General-purpose LLM agents fit this setting poorly: they over-read weak evidence and recommend high-stakes interventions, while existing evaluations offer no regulator-aligned way to measure the resulting false alarms. We introduce DeXposure-Claw, a forecast-grounded agentic supervision system that routes LLM decisions through structured evidence: (1) DeXposure-FM, a graph time-series foundation model, forecasts future exposure networks; (2) deterministic monitors and stress scenarios then turn those forecasts into typed alerts, attribution signals, and scenario evidence; and (3) data-health and confidence gates constrain escalation before DeXposure-Claw emits auditable supervisory tickets with rationales. We further develop DeXposure-Bench, a six-axis evaluation harness, whose decision axis scores tickets against a regulator-aligned absolute-loss ground truth and an explicit false-intervention rate. Experiments on five years of weekly real data fully support our system. Code is at https://github.com/EVIEHub/DeXposure-Claw.

14.
medRxiv (Medicine) 2026-06-22

Symptom-based phenotype discovery in motor neuron disease using natural language processing of electronic health records

Background: Motor neuron disease (MND) is a fatal neurodegenerative condition with significant clinical heterogeneity that is incompletely captured by existing phenotype classifications based on onset site. Electronic health records (EHRs) contain detailed symptom documentation in clinical narratives that may enable data-driven discovery of clinically meaningful patient subgroups. Methods: We developed a natural language processing (NLP) pipeline using MedCAT to extract symptoms from clinical notes of 2,361 people with a confirmed diagnosis of MND at a tertiary neurology center. MND cohort confirmation used three complementary methods: clinic attendance records, text-based diagnosis detection, and NLP extraction with negation detection. Extracted symptoms were filtered to Unified Medical Language System semantic type T184 (Sign or Symptom) with removal of negated concepts. Patients were clustered using latent class analysis on binary symptom profiles. Survival differences were assessed using Kaplan-Meier analysis, log-rank tests, and Cox proportional hazards regression. Results: From the first clinical notes, we identified four clusters of symptoms among 872 patients and 76 symptoms: Motor-Bulbar (n=373), Motor-Tremor (n=154), Sensory-Pain (n=222), and Motor-Respiratory (n=123). When extended to all clinical notes (n=2,065; 184 symptoms), these reorganized into three clusters: Autonomic-Respiratory (n=472), Nocturnal-Respiratory (n=338), and Classic Motor (n=1,255). Survival differences were significant across all clusters in both the first notes and all notes analyses (log-rank p < 0.001). Conclusions: NLP-based symptom extraction from EHRs identifies clinically meaningful MND subgroups that extend beyond traditional onset-site classifications. Autonomic-respiratory symptom burden is associated with poorer survival while a newly identified Sensory-Pain subtype with a better prognosis. These data-driven phenotypes may improve prognostication and inform targeted supportive care.

15.
arXiv (CS.AI) 2026-06-12

Meta-Learning Transformers to Improve In-Context Generalization

arXiv:2507.05019v2 Announce Type: replace-cross Abstract: In-context learning enables transformer models to generalize to new tasks based solely on input prompts, without any need for weight updates. However, existing training paradigms typically rely on large, unstructured datasets that are costly to store, difficult to evaluate for quality and balance, and pose privacy and ethical concerns due to the inclusion of sensitive information. Motivated by these limitations and risks, we propose an alternative training strategy where we leverage a collection of multiple, small-scale, and domain-specific datasets. We empirically demonstrate that the increased quality and diversity of such data improve the generalization abilities of in-context learners beyond their training domain, while achieving comparable performance with models trained on a single large-scale dataset. We investigate this paradigm by leveraging meta-learning to train an in-context learner on the Meta-Album collection under several settings. Firstly, we show the performance in a controlled environment, where the test domain is completely excluded from the training knowledge. Secondly, we explore the robustness of these models to forgetting in a continual scenario where the information is accessible for a limited time. Finally, we explore the more challenging unsupervised scenario. Our findings demonstrate that transformers still generalize for in-context prediction when trained on a curated dataset collection while offering advantages in modularity and replaceability.

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

Generalized symmetries, invariant solutions and conservation laws in the Jaynes-Cummings model

arXiv:2606.15538v1 Announce Type: cross Abstract: In this work, we investigate the Jaynes–Cummings model (JCM) using Lie symmetry analysis and conservation-law theory. The dynamics is formulated as a system of partial differential equations by projecting the von Neumann equation onto the atomic degrees of freedom and representing the field mode through its characteristic function. We determine the admitted point and generalized symmetries and construct invariant solutions satisfying the physical conditions imposed by quantum mechanics. The conventional dressed-state dynamics is recovered while a second class of solutions with radial dependence expressed through Heun polynomials is obtained for coupled atom–field configurations. We also apply the generating functions methodology to derive local conservation laws of the JCM differential system. Besides recovering the conservation of the total number of excitations, we obtain additional conserved currents involving atomic populations, coherence, reduced-state purity, and moments of the field characteristic function. In particular, we derive a balance equation for a combination of atomic purity and coherence whose evolution is controlled by the atom–field coupling and is linked to atom–field correlation and entanglement dynamics. The symmetry structure further generates generalized symmetries and an infinite hierarchy of conservation laws.

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

Latent Space Reinforcement Learning for Inverse Material Estimation in Food Fracture Simulation

Realistic visual simulation of food manipulation requires accurate material parameters, yet these are difficult to measure directly and vary across the heterogeneous regions of a single food item. We address the inverse problem of estimating material parameters from a target description of fracture behavior in a non-differentiable continuum damage mechanics simulator. Using orange peeling as a test case, we train a neural surrogate on 2,000 forward simulations and compare Covariance Matrix Adaptation Evolution Strategy (CMA-ES, a gradient-free evolutionary optimizer) with Proximal Policy Optimization (PPO, a reinforcement learning algorithm) across the original 9-dimensional parameter space and two learned 4-dimensional latent representations. Since different oranges have different material properties, a practical inverse system must handle arbitrary targets without retraining. We train a goal-conditioned PPO policy that learns a general inverse mapping: given any target description of peeling behavior, the policy produces a material parameter estimate in a single forward pass (8 surrogate evaluations, approximately 10ms). Operating in a normalizing flow latent space with a shared surrogate evaluator, the goal-conditioned policy achieves 0.642 actual recovery when validated through the simulator, outperforming the original parameter space by 23%. A warm-start extension that initializes CMA-ES refinement from the policy's output further improves recovery to 0.828 with 540 evaluations. These findings provide a practical framework for inverse food physics and lay groundwork for vision-driven material identification from video observations of food manipulation.

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

PHINN: Persistent Homology Inspired Neural Network for Rare-Event Time Series Generation

arXiv:2606.15452v1 Announce Type: new Abstract: Rare events in time series are critical to model but hard to learn due to data scarcity. Current generative models struggle with extreme values. We observe that rare events leave distinct topological fingerprints - transitions in Betti numbers from point-cloud embeddings - that are more stable and discriminative than statistical moments. We introduce PHINN, a flow-matching framework using dynamic Betti curves as conditioning signals and a persistence landscape loss for homology consistency. It scales to multivariate data, includes a natural-language interface to set Betti targets, supports cross-domain meta-learning and few-shot generation, and provides certified adversarial robustness. On financial, epidemiological, and multi-modal benchmarks, PHINN outperforms statistical and diffusion baselines in topological fidelity (beta-RMSE down 41-63%, transition accuracy up 84%) and matches jump-diffusion models in tail coverage while exceeding them in shape fidelity. All results have 95% confidence intervals.

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

CropTrack: A Tracking with Re-Identification Framework for Precision Agriculture

Multiple-object tracking (MOT) in agricultural environments presents major challenges due to repetitive patterns, similar object appearances, sudden illumination changes, and frequent occlusions. Contemporary trackers in this domain rely on the motion of objects rather than appearance for association. Nevertheless, they struggle to maintain object identities when targets undergo frequent and strong occlusions. The high similarity of object appearances makes integrating appearance-based association nontrivial for agricultural scenarios. To solve this problem we propose CropTrack, a novel MOT framework based on the combination of appearance and motion information. CropTrack integrates a reranking-enhanced appearance association, a one-to-many association with appearance-based conflict resolution strategy, and an exponential moving average prototype feature bank to improve appearance-based association. Evaluated on publicly available agricultural MOT datasets, CropTrack demonstrates consistent identity preservation, outperforming traditional motion-based tracking methods. Compared to the state of the art, CropTrack achieves significant gains in association accuracy and identification precision scores with a lower number of identity switches.

20.
arXiv (CS.AI) 2026-06-19

Agentic Electronic Design Automation: A Handoff Perspective

arXiv:2606.19795v1 Announce Type: cross Abstract: Electronic design automation (EDA) is inherently multi-stage and handoff-heavy. Design artifacts, flow scripts, and engineering decisions cross tool, session, and organizational boundaries before final implementation, signoff, or release. Each transfer carries explicit and implicit requirements that may not be fully captured by stage-local checks. LLM-based agents now invoke EDA tools directly, embed retrieved knowledge in executable scripts, and hand off state across sessions and stages. Once their outputs condition downstream engineering decisions, the transferred object must satisfy a handoff contract and meet the assumptions of its next consumer. This survey introduces handoff validity as its organizing principle. A handoff is valid when the transferred object satisfies the consumer's acceptance conditions and carries sufficient context, evidence, and provenance for downstream use. We review 82 systems and classify them into three boundary classes. Stage-Bound systems establish validity within a single EDA stage or bounded verification task. Flow-Bound systems preserve coherent workflow state across tools, invocations, and sessions. Organization-Bound systems maintain source grounding, provenance, scope, and admissibility across knowledge and authority boundaries. For each class, we analyze handoff contracts, handoff objects, coordination mechanisms, and open questions. These analyses motivate a five-layer EDA agent communication protocol (EACP), covering the agent discovery, agent message, tool invocation, workflow orchestration, and security and IP protocols. We aim to provide a common vocabulary and research agenda for trustworthy agentic EDA.

21.
bioRxiv (Bioinfo) 2026-06-13

ADMETron: An AI-driven SaaS platform for comprehensive ADMET prediction and compound prioritisation

ONTOSIGHT(R) ADMETron is an AI-driven platform designed for rapid prediction and visualization of Absorption, Distribution, Metabolism, Excretion, and Toxicity (ADMET) properties to support modern drug discovery. The platform integrates an interactive web interface with a scalable predictive engine, enabling high-throughput virtual screening and batch analysis of chemical compounds. Its core architecture combines recurrent neural network (RNN)-derived molecular embeddings from SMILES representations with physicochemical descriptors, which are subsequently modeled using gradient boosting machines (GBMs). This framework provides predictions across 34 ADMET endpoints, including physicochemical properties, absorption, CYP450 interactions, hERG liability, and mutagenicity. The predictive performance of ADMETron was evaluated using benchmark datasets from the Therapeutics Data Commons (TDC), demonstrating strong performance and generalizability across both classification and regression tasks. Beyond predictive modeling, the platform introduces an interactive radar graph-based structure-activity relationship (SAR) visualization framework that enables real-time comparison of multiple compounds and reference drugs across selected ADMET parameters. This feature facilitates intuitive interpretation of multidimensional molecular profiles and supports lead optimization and compound prioritization. Comparative assessment against widely used online ADMET tools further demonstrated broad endpoint coverage spanning pharmacokinetic, physicochemical, toxicity, and medicinal chemistry properties within a unified environment. Together, these capabilities establish ADMETron as a comprehensive platform for ADMET assessment and data-driven decision-making in drug discovery. (https://admetron.partex.ai/).

22.
arXiv (CS.CL) 2026-06-19

ShoppingBench: A Real-World Intent-Grounded Shopping Benchmark for LLM-based Agents

Existing benchmarks in e-commerce primarily focus on basic user intents, such as finding or purchasing products. However, real-world users often pursue more complex goals, such as applying vouchers, managing budgets, and finding multi-products seller. To bridge this gap, we propose ShoppingBench, a novel end-to-end shopping benchmark designed to encompass increasingly challenging levels of grounded intent. Specifically, we propose a scalable framework to simulate user instructions based on various intents derived from sampled real-world products. To facilitate consistent and reliable evaluations, we provide a large-scale shopping sandbox that serves as an interactive simulated environment, incorporating over 2.5 million real-world products. Experimental results demonstrate that even state-of-the-art language agents (such as GPT-4.1) achieve absolute success rates under 50% on our benchmark tasks, highlighting the significant challenges posed by our ShoppingBench. In addition, we propose a trajectory distillation strategy and leverage supervised fine-tuning, along with reinforcement learning on synthetic trajectories, to distill the capabilities of a large language agent into a smaller one. As a result, our trained agent achieves competitive performance compared to GPT-4.1.

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

CEO-Bench: Can Agents Play the Long Game?

Language model agents are becoming proficient executors at isolated, short-horizon tasks such as software engineering and customer service. Yet real-world challenges require a combination of sophisticated skills that remain largely untested in agents: (1) navigating long horizons amid uncertainty; (2) acquiring information in noisy environments; (3) adapting to a changing world; (4) orchestrating multiple moving parts toward a coherent goal. We introduce CEO-Bench, which evaluates these capabilities together by simulating a representative real-world task: operating a startup for 500 days. An agent manages pricing, marketing, budgeting, and many other aspects of a fictional company through a programmable Python interface, operating in the same environment and facing the same challenges as a human CEO. Success demands analyzing noisy, interconnected business databases, translating signals into sound strategy, and coordinating many decisions with programming. The strongest agents write sophisticated code that simulates customer cohorts to forecast future cash and mines negotiation history to uncover hidden customer preferences. Even so, most state-of-the-art models struggle in this environment. Only Claude Opus 4.8 and GPT-5.5 finish above the $1M starting balance, and neither consistently turns a profit. CEO-Bench takes a first step toward measuring the intelligence required to drive sustained, adaptive progress over time.

24.
arXiv (quant-ph) 2026-06-11

Quest for quantum advantage: Monte Carlo wave-function simulations of the Coherent Ising Machine

arXiv:2501.02681v2 Announce Type: replace Abstract: The Coherent Ising Machine (CIM) is a quantum network of optical parametric oscillators (OPOs) intended to find ground states of the Ising model. This is an NP-hard problem, related to several important minimization problems, including the max-cut graph problem. In order to enhance its potential performance, we analyze the coherent coupling strategy for the CIM in a highly quantum regime. To explore this limit, without assuming gaussianity, we employ accurate numerical simulations. Due to the inherent complexity of the system, the maximum network size is limited. While master equation methods can be used, their scalability diminishes rapidly for larger systems. Instead, we use Monte Carlo wave-function methods, which scale as the wave-function dimension, and use large numbers of samples. These simulations involve Hilbert spaces exceeding $10^{7}$ dimensions. To evaluate success probabilities, we use quadrature probabilities. We demonstrate the potential for quantum computational advantage by reducing the time required to reach maximum success probability in a low-dissipation regime enabled by initial quantum superpositions and entanglement. Furthermore, we demonstrate that tailored time-dependent couplings can amplify these quantum effects. Comparisons with classical CIM models give evidence that quantum tunneling effects in this strong coupling limit can overcome trapping in false minima. This can greatly increase success rates, indicating a potential for quantum advantage. Finally, we perform a coherence analysis based on the state purity to examine the role of quantum coherence in CIM performance and to determine how state purity correlates with improved optimization outcomes.

25.
arXiv (quant-ph) 2026-06-16

Minimum measurements quantum protocol for band structure calculation

arXiv:2511.04389v2 Announce Type: replace Abstract: Protocols for quantum measurement are an essential part of quantum computing. Measurements are no longer confined to the final step of computation but are increasingly embedded within quantum circuits as integral components of noise-resilient algorithms. However, each observable typically requires a distinct measurement basis, often demanding a different circuit configuration. As the number of such configurations typically grows with the number of qubits, measurements constitute a major bottleneck. Focusing on electronic structure calculations in crystalline systems, we propose a measurement protocol that restricts the required measurement configurations to an absolute minimum of just three, independent of the number of qubits. This makes it one of the few known protocols that do not scale with qubit number. In particular, we derive the measurement protocol from the symmetries of tight-binding (TB) Hamiltonians and implement it within the Orthogonal-Ansatz Variational Quantum Eigensolver (OA-VQE) algorithm. We demonstrate its performance on three systems, namely a two-dimensional CuO$_2$ square lattice (3 qubits), bilayer graphene with hexagonal (Honeycomb) lattice (4 qubits) and three-dimensional diamond lattice (10 qubits). Beyond tight-binding systems, the protocol can be extended to enable efficient initial state preparation for many-body Hamiltonians, such as multi-orbital Hubbard models in a momentum space.