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

Skill-Augmented AI Agents for Medical Research Analysis: An Exploratory Multi-Model Human Evaluation in an NSCLC Transcriptomic Biomarker Task

arXiv:2606.11830v1 Announce Type: new Abstract: Background. Large language models and AI agents are increasingly used to support biomedical research, but native model outputs may omit key analytical steps, misuse methods, or overstate conclusions. We evaluated whether autonomous access to a medical research skill package was associated with higher-quality AI-generated transcriptomic research-analysis outputs compared with native AI without skills. Methods. We conducted an exploratory multi-model human evaluation using a non-small cell lung cancer immunotherapy biomarker task. Six model backbones were tested. The evaluation included 21 anonymized outputs: 9 native-AI outputs and 12 skill-augmented outputs generated through an AI agent implementation represented by OpenClaw. Four non-expert biomedical reviewers and two blinded experts evaluated each output, with two ratings from each reviewer type. The primary outcome was expert-rated overall quality. Results. Skill-augmented outputs showed directionally higher expert overall quality than native-AI outputs (mean 5.50 vs 5.11; difference=0.39; bootstrap 95\% CI, -0.04 to 0.90; Welch p=0.156). Non-expert reviewer quality showed the same direction (mean 4.72 vs 4.47; difference=0.26; bootstrap 95\% CI, -0.25 to 0.80; Welch p=0.373). Expert agreement was limited (single-rating ICC=-0.15), and model-specific effects were descriptive and heterogeneous. Conclusions. Autonomous skill access showed a directional quality signal in this exploratory sample, but the signal was smaller than expert-rating noise and should not be interpreted as confirmatory evidence. The findings primarily motivate larger evaluations of skill-augmented AI agents with stronger reliability controls, platform replication, and biological-validity assessment.

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

Forecasting Bacterial Antimicrobial Resistance Trends Using Machine Learning on WHO GLASS Surveillance Data: A Retrieval-Augmented Generation Approach for Policy Decision Support

arXiv:2602.22673v2 Announce Type: replace Abstract: Background: Antimicrobial resistance (AMR) is a global health threat. While the WHO Global Antimicrobial Resistance and Use Surveillance System (GLASS) provides standardized data, population-level machine learning forecasting of resistance trends remains limited. Translating computational forecasts into policy requires transparent interpretation mechanisms. Methods: Surveillance data (2021-2023) comprising 5,909 observations across 44 countries and five WHO regions were processed. A rigorous temporal split prevented data leakage. Six models (Naive, Linear, Ridge, XGBoost, LightGBM, LSTM) were benchmarked to forecast one-year-ahead resistance rates using features including prior-year resistance and antibiotic consumption. Evaluation metrics (MAE, RMSE, sMAPE) were computed, with 95% bootstrap confidence intervals for MAE. A local Retrieval-Augmented Generation (RAG) system utilizing Gemma 4 was implemented to translate forecast findings into policy guidance grounded in retrieved WHO documents. Results: XGBoost achieved the best performance (test MAE = 6.13% [95% CI: 5.83-6.44]), an 85.3% error reduction versus the naive baseline (MAE = 41.79%). SHAP analysis identified prior-year resistance as the dominant predictor (50.5% gain), confirming strong autoregressive behavior. Regional forecast error tracked closely with surveillance coverage, ranging from 3.65% in the European Region to 8.61% in South-East Asia. The RAG pipeline generated accurate, source-attributed policy responses without fabricated citations. Conclusion: Short-term AMR resistance rates exhibit strong temporal autocorrelation that can be accurately forecasted using gradient boosting. Coupling these forecasts with a hallucination-resistant RAG system provides a scalable, evidence-based decision-support framework for AMR governance.

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

ANEForge: Python for direct computation on the Apple Neural Engine

arXiv:2606.17090v1 Announce Type: cross Abstract: ANEForge is a Python package that programs the Apple Neural Engine (ANE), the fixed-function neural accelerator on every recent Apple device, directly and without CoreML. In production the engine is reachable only through CoreML, which treats it as a scheduling option: no configuration requires the ANE, and a model can silently run on the CPU or GPU instead. ANEForge compiles a lazy tensor graph, built from 58 fused operators and 19 native bridge operators, into a single ANE program. The program is dispatched through the same ANE daemon and kernel-driver stack as Apple's internal framework. Beyond inference, the package reaches the engine's native fused attention, streams int8, int4, and sparse weights, keeps decoder and optimizer state resident across steps, and runs the forward pass, backward pass, and optimizer update of training on the engine. A small fused program completes a call in about 90us, near the engine's 70us per-program dispatch floor, and a pretrained ResNet-18 forward runs end-to-end in 0.33ms. ResNet-18, a sentence encoder, and a Vision Transformer run end-to-end against framework references, and a Stable Diffusion U-Net validates its forward pass. ANEForge targets Apple Silicon under macOS 14 and later. Each release is verified against a recorded macOS and ANE-compiler version.

04.
arXiv (CS.CL) 2026-06-12

More Context, Larger Models, or Moral Knowledge? A Systematic Study of Schwartz Value Detection in Political Texts

Detecting Schwartz values in political text is difficult because implicit cues often depend on surrounding arguments and fine-grained distinctions between neighboring values. We study when context and explicit moral knowledge help sentence-level value detection. Using the ValuesML/Touché ValueEval format, we compare sentence, window, and full-document inputs; no-RAG and retrieval-augmented settings with a curated moral knowledge base; supervised DeBERTa-v3-base/large encoders; and zero-shot LLMs from 12B to 123B parameters. The results show that more context is not uniformly better: full-document context improves supervised DeBERTa encoders by 3.8-4.8 macro-F1 points over sentence-only input, but does not consistently help zero-shot LLMs. Retrieved moral knowledge is more consistently useful in matched comparisons, improving each tested model family and context condition under early fusion. However, scaling from DeBERTa-v3-base to large and from 12B to larger LLMs does not guarantee gains, and simple early fusion outperforms the tested late-fusion and cross-attention RAG variants for encoders. Per-value analyses show that context and retrieval help most for socially situated or conceptually confusable values. These findings suggest that value-sensitive NLP should evaluate context, knowledge, and model family jointly rather than treating longer inputs or larger models as universal improvements.

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

ShearFuse-UNet: Hadamard, DCT, and Shearlet Transform Fusion for Next-Day Wildfire Spread Prediction

We propose ShearFuse-UNet, a lightweight and computationally efficient deep learning model for next-day wildfire spread prediction from multi-modal satellite data. The model integrates three complementary transform-domain branches inside each encoder block of a U-Net backbone: a 2D Fast Walsh-Hadamard Transform (WHT) branch, a 2D Discrete Cosine Transform (DCT) branch, and a cone-adapted digital Shearlet residual branch. The WHT and DCT branches establish orthogonal latent spaces with learnable spectral scaling and fixed soft-thresholding, while the Shearlet branch provides anisotropic, multi-directional feature decomposition that explicitly encodes the elongated edge structures characteristic of fire fronts. A learned SpectralFusion gate adaptively combines the WHT and DCT responses, and the Shearlet reconstruction is added as a residual. This three-branch design bears a loose structural analogy to transformer self-attention: the WHT and DCT branches provide complementary spectral representations that are adaptively fused, while the Shearlet branch contributes directional content through a residual pathway. Unlike self-attention, the proposed design relies on fixed mathematical transforms rather than learned projection operators, reducing parameter count and computational cost. Evaluated on the WildfireSpreadTS dataset, ShearFuse-UNet achieves an F1 score of 0.596 with only 267k parameters, outperforming a ResNet18-based U-Net (14M parameters, F1 = 0.589) and demonstrating a highly favorable accuracy-efficiency trade-off. Results on the Google Next-Day Wildfire Spread dataset further validate these findings across a different benchmark.

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

Analyzing Initialization Strategies for the Local Unitary Cluster Jastrow Ansatz within the Quantum-Centric Supercomputing Framework

arXiv:2606.14933v1 Announce Type: cross Abstract: In this study, we analyze the choice of local unitary cluster Jastrow (LUCJ) ansatz initialization and sensitivity of the sample-based quantum diagonalization (SQD) algorithm within the quantum-centric supercomputing (QCSC) framework. We examine six initialization strategies, including those based on coupled-cluster singles and doubles (CCSD), M{\o}ller-Plesset second-order perturbation theory (MP2), data-driven coupled-cluster (DDCC), and trivial (zeroes and random) initializations, across twelve molecular systems and three basis sets (STO-3G, cc-pVDZ, and aug-cc-pVDZ). We find that while the mean absolute percentage errors (MAPEs) between the alternative and CCSD-initialized t2-amplitudes span many orders of magnitude, the resulting SQD energies are largely insensitive to this variation. In particular, most initializations recover energies within chemical accuracy (+/-1.6 mEh) of the CCSD reference, with convergence improving as the basis set size increases. Notably, random initialization achieves performance competitive with CCSD across all basis sets, while zeroes initialization, despite having smaller deviations from CCSD, yields the worst energy agreement. Our results highlight that the proximity to the CCSD initialization is not a reliable predictor of the quality of electronic energies. These findings establish that configuration recovery within SQD, rather than circuit initialization, is the dominant factor governing energy accuracy, and suggest that computationally cheaper initialization strategies are viable alternatives to CCSD for QCSC workflows

07.
arXiv (quant-ph) 2026-06-16

Conditions for Unitarity in Timeless Quantum Theory

arXiv:2504.01579v3 Announce Type: replace Abstract: Quantum timeless approaches solve the problem of time by recovering the usual unitary evolution of quantum theory relative to a clock in a stationary quantum Universe. For some Hamiltonians of the Universe, such as those including an interaction term with the clock, the dynamics is substantially altered and can be non-unitary. This work derives necessary and sufficient conditions for the relative dynamics to be unitary and finds the general form of the unitary evolution operator. A physical interpretation of these conditions is given in terms of the clock's rate. Unitary dynamics is associated with rates that are constant in time and independent of the clock's internal structure.

08.
arXiv (quant-ph) 2026-06-17

Demonstration of Exponential Quantum Speedup with Constant-Depth Compiled Circuits for Simon's Problem

arXiv:2604.27457v2 Announce Type: replace Abstract: We demonstrate exponential algorithmic quantum speedup for a restricted-Hamming-weight version of Simon's problem, in which the hidden string $b$ is promised to satisfy $HW(b)\le w$ for a Hamming-weight cutoff $w$, on present-day superconducting quantum processors. We introduce a hardware-aware compilation strategy that reduces the quantum part of each Simon query circuit to constant depth. The resulting compiled circuits have $O(1)$ depth, require only linear nearest-neighbor connectivity, map directly onto common device layouts, and avoid additional routing and SWAP overhead. Implemented on IBM's $156$-qubit Boston and $120$-qubit Miami processors, these circuits achieve sufficient fidelity to exhibit algorithmic quantum speedup without error suppression. Using the number-of-queries-to-solution (NTS) metric, we observe exponential speedup over the classical lower-bound benchmark for all restricted-Hamming-weight cutoffs $w\ge 4$ on Boston and across low-to-intermediate Hamming-weight cutoffs on Miami; at higher Hamming-weight cutoffs on Miami, we still observe polynomial speedup. The same construction also enables unrestricted instances of Simon's problem, corresponding to $w=n$ for problem size $n$, over the finite problem-size ranges for which our NTS computation is feasible; in this regime, the observed scaling advantage is not limited to the restricted-Hamming-weight setting. These results show that careful hardware-aware compilation can make quantum speedup experimentally accessible for a canonical hidden-subgroup problem in the NISQ regime.

09.
arXiv (CS.CL) 2026-06-16

Control-Plane Placement Shapes Forgetting: An Architectural Study of Agent Memory Across Thirteen System Configurations

作者:

Where an LLM sits in an agent memory pipeline – between the recall plane that retrieves stored facts (extensively benchmarked) and the control plane that mutates them via supersede, release, purge (largely untested) – shapes which forgetting failure modes the system recovers. Comparing thirteen system configurations on a 385-case adversarial surface, we observe three placement regimes with partly complementary coverage: deterministic primitives suffice for lexical/temporal categories but fail canonicalization (5% on identifier-obfuscation, 0% on cross-lingual); inscribe-time LLM recovers canonicalization (100%) but cannot help intent-aware deletion (0% on prefix-collision and compound-fact); a mutation-time hook recovers intent-aware deletion (78-85%) and brightens nearly all categories simultaneously (91.7-93.2% overall, $0.17 per 385-case run, 2.3s/case mutation latency vs. 64-191ms/case deterministic, recall path unchanged). We expose the trade-off via ForgetEval, a 1000-case templated suite plus a 385-case adversarial layer (132 hand-crafted + 253 LLM-drafted oracle-validated) scored by deterministic substring match, paired with a six-method Adapter Protocol with honest N/A scoring that lets heterogeneous memory stores enter in 130 lines. Admission is corroborated by 10-annotator IAA (Fleiss' kappa = 0.958) and a 77-case external-authored subset (four blind contributors) that replicates the canonicalization asymmetry and amplifies the joint-placement lift (+27.8 pt). Production failures are predominantly forgetting failures rather than recall failures, yet existing benchmarks measure only recall. ForgetEval and all adapters are released under MIT.

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

MeiBRD: Meta-Learning Intraoperative Biomechanical Residual Deformation

Accurate intraoperative liver registration is challenging due to substantial soft-tissue deformation yet sparse intraoperative measurements. Biomechanical models regularize this ill-posedness with prior knowledge but exhibit persistent prediction bias due to simplifying assumptions, while data-driven learning solutions struggle with data efficiency, generalization, and physical plausibility. We propose a hybrid registration framework that adapts a biomechanical prior using sparse intraoperative correspondences. Rather than learning a full deformation field, we learn a residual deformation function that corrects linear biomechanical predictions, modeled as a graph neural diffusion function with geometry-aware attention over the 3D liver mesh. To enable long-range information transfer of sparse observations, we take a novel perspective of sparse intraoperative measurements as context samples where input-output pairs of the residual deformation function are fully observed, casting the problem into learning-to-learn this residual function from intraoperative context samples with feedforward meta-learners. Experiments on a deformable liver phantom dataset demonstrate improved registration accuracy and generalization compared to rigid, biomechanical, and data-driven baselines, particularly for out-of-distribution geometries and deformations.

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

LLMCodec: Adapting Video Codecs for Efficient Weight Compression of Large Language Models

arXiv:2606.05861v2 Announce Type: replace-cross Abstract: The rapid development of large language models(LLMs) has led to remarkable advances in natural language processing. However, the increasing scale of these models introduces substantial challenges in terms of storage, transmission, and deployment. Though great efforts have been devoted to model compression and quantization, existing methods often rely on fine-tuning or calibration data, which exhibit limited generalization across different tensor types. In this paper, we argue that video codecs offer a promising solution for LLM compression, due to their inherent compatibility with matrix structured data, configurable compression strategies, and the availability of highly optimized, off-the-shelf implementations. Therefore, we present LLMCodec, a video codec-based LLM compression method that integrates affine quantization with the recent VVC/H.266 video codec. Beyond VVC, we further compare a range of video codecs and encoding profiles to evaluate their impact on compression performance. Experiments on different models demonstrate the robustness and generality of LLMCodec. Notably, on LLaMA-3-8B at 2-bit precision, LLMCodec reduces perplexity by over 1.5x and improves downstream task accuracy by 21% compared with the existing method.

12.
arXiv (CS.LG) 2026-06-11

Knowledge Manifold: A Riemannian Geometric Framework for Semantic Mapping and Geodesic Analysis of Scientific Literature

arXiv:2606.05907v2 Announce Type: replace-cross Abstract: We present the knowledge manifold: a Riemannian geometric space in which a corpus of documents is arranged according to semantic positional relationships derived from character n-gram TF-IDF representations. The framework proceeds in five tightly coupled stages. First, each document is converted to a character-level n-gram TF-IDF vector (4-7 grams, up to 250,000 features, L2-normalized) and embedded in a two-dimensional knowledge map via constrained stress minimization with repulsion, variance, and centering regularizers. Second, knowledge at an arbitrary query point is estimated through Smoothed Particle Hydrodynamics (SPH) interpolation using a cubic-spline kernel, yielding an interpolated TF-IDF feature vector that can be linguistically characterized. Third, directional knowledge gradients at 0, 45, and 90 degrees are computed from the SPH interpolation map, and pairwise directional similarity is quantified via inner product and cosine similarity. Fourth, a Gaussian Process Regression (GPR) model, with a Constant x RBF + White kernel fitted on a 10-dimensional SVD projection, provides a Bayesian posterior mean, uncertainty estimate, and per-document contribution rate at the query point. Fifth, geodesics in the knowledge space are obtained by minimizing a discrete Riemannian path energy derived from the SPH-induced metric tensor, using L-BFGS-B with seven deterministic initial-path candidates. We apply the formulation to a corpus of 20 papers in fiber-reinforced composite materials and aerospace structural mechanics, showing that the semantic map recovers meaningful research clusters, geodesic paths reveal natural conceptual bridges between distant topics, and SPH/GPR interpolation enables the generation of virtual knowledge: hypothetical paper abstracts describing unstudied but geometrically predicted research directions.

13.
arXiv (CS.LG) 2026-06-16

Can Neural Networks Achieve Optimal Computational-statistical Tradeoff? An Analysis on Single-Index Model

arXiv:2606.15219v1 Announce Type: new Abstract: In this work, we tackle the following question: Can neural networks trained with gradient-based methods achieve the optimal computational-statistical tradeoff in learning Gaussian single-index models? Prior research has shown that any polynomial-time algorithm under the statistical query (SQ) framework requires $\Omega(d^{s^\star/2}\lor d)$ samples, where $s^\star$ is the generative exponent representing the intrinsic difficulty of learning the underlying model. However, it remains unknown whether neural networks can achieve this sample complexity. Inspired by prior techniques such as label transformation and landscape smoothing for learning single-index models, we propose a unified gradient-based algorithm for training a two-layer neural network in polynomial time. Our method is adaptable to a variety of loss and activation functions, covering a broad class of existing approaches. We show that our algorithm learns a feature representation that strongly aligns with the unknown signal $\theta^\star$, with sample complexity $\widetilde{O} (d^{s^\star/2} \lor d)$, matching the SQ lower bound up to a polylogarithmic factor for all generative exponents $s^\star\geq 1$. Furthermore, we extend our approach to the setting where $\theta^\star$ is $k$-sparse for $k = o(\sqrt{d})$ by introducing a novel weight perturbation technique that leverages the sparsity structure. We derive a corresponding SQ lower bound of order $\widetilde{\Omega}(k^{s^\star})$, matched by our method up to a polylogarithmic factor. Our framework, especially the weight perturbation technique, is of independent interest, and suggests potential gradient-based solutions to other problems such as sparse tensor PCA.

14.
arXiv (quant-ph) 2026-06-16

Microscopic exceptional points in the post-selected open Jaynes–Cummings model

arXiv:2606.14982v1 Announce Type: new Abstract: Phenomenological non-Hermitian Hamiltonians track selected signatures of complex reservoir dynamics, while post-selected no-jump effective Hamiltonians derived from microscopic open-system theory reveal the underlying system–reservoir physics. We derive such a Hamiltonian for the open Jaynes–Cummings model using a Moore–Penrose normalized $\mathrm{su}(2)$ representation that removes the vacuum-sector singularity and diagonalizes the full Hamiltonian by one operator rotation. Starting from a zero-temperature bosonic reservoir, we obtain a Gorini–Kossakowski–Sudarshan–Lindblad master equation under the Born–Markov approximation with full Bohr-frequency resolution. We use partial Bohr-frequency resolution to build a consistent post-selected no-jump Hamiltonian near exceptional points, where decay rates become comparable to Rabi frequencies and remove the scale separation behind full resolution. The normalized $\mathrm{su}(2)$ form of the resulting non-Hermitian Jaynes–Cummings Hamiltonian reveals the effects of Lamb-shifted detuning, diagonal loss imbalance, and reservoir-modified coupling. Our microscopic exceptional-point analysis recovers the experimentally reported single-excitation exceptional point for unequal independent losses and identifies regimes absent from the standard phenomenological model; for example, equal correlated losses with orthogonal channel phase produce a second-order exceptional point at the same loss-to-coupling ratio in every excitation sector.

15.
arXiv (quant-ph) 2026-06-11

Classical representation of the dynamics of quantum spin chains

作者:

arXiv:2502.10502v3 Announce Type: replace-cross Abstract: Since the advent of quantum mechanics, classical probability interpretations have faced significant challenges. A notable issue arises with the emergence of negative probabilities when attempting to define the joint probability of non-commutative observables. In this work, we propose a resolution to this dilemma for quantum spin chains, by introducing an exact representation of their dynamics in terms of classical continuous-time Markov chains (CTMCs). These CTMCs effectively model the creation, annihilation, and propagation of pairs of classical particles and antiparticles. The quantum dynamics then emerges by averaging over various realizations of this classical process.

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

Exploring the potential of AlphaEarth and TESSERA embeddings for Fine-scale Local Climate Zone Mapping: A case study across five cities in Switzerland

arXiv:2606.20034v1 Announce Type: new Abstract: Understanding urban spatial morphology is critical for climate modeling, risk assessment, and sustainable urban design, and Local Climate Zone (LCZ) mapping provides the basic framework for this. However, many cities still use coarse ~100-m resolution LCZ records, which are unsuitable for fine-scale urban research. In this study, precomputed embeddings from TESSERA (Feng et al., 2025) and AlphaEarth (Brown et al., 2025) are compared to traditional Sentinel-1/2 (S1S2) composites in five Swiss cities to see if they can upscale coarse LCZ maps to 10-m resolution using an attention-based U-Net. Three experiments assess multi-city transferability, the impact of higher-resolution reference data, and temporal robustness to year-to-year phenology changes. We find that all datasets achieve strong performance with test data Intersection-over-Union (IoU) ranging from 0.59-0.69 and 0.77-0.82 in the first two experiments. TESSERA consistently outperforms both S1S2 and AlphaEarth across both settings As expected, we find that the transfer of embedding-based models from one year to another remains an open challenge. Overall, however, our results demonstrate the promising potential of embeddings derived from EO foundation models to reduce time consuming preprocessing, respectively, manual feature engineering tasks and to guide a universal deep learning-based LCZ mapping workflow. When combined with a simple location-aware attention U-Net architecture, the embeddings enhance regional transferability and scalability, supporting the development of comprehensive and reproducible fine-scale LCZ maps for global urban climate applications Improving reference data quality remains the strongest lever for further accuracy gains.

17.
arXiv (CS.CL) 2026-06-15

The Coin Flip Judge? Reliability and Bias in LLM-as-a-Judge Evaluation

LLM-as-a-Judge is now widely used to rank model outputs, train reward models, and populate public leaderboards, but its run-to-run reliability remains under-characterized. We study repeated identical evaluations on 29 tasks spanning 10 categories using two OpenAI judge models (GPT-4o-mini and GPT-4.1-mini), with 50 pairwise trials and 50 pointwise trials per question, supplemented by temperature and prompt-sensitivity ablations. Across judges, pairwise preferences flip on average 13.6% of the time, with 28% of questions exceeding a 20% flip rate and one question reaching 56%. GPT-4o-mini also exhibits a significant first-position bias (72% A-majority, p = 0.024). At the same time, mean pointwise score gaps are small (0.19–0.36 on a 10-point scale) and not statistically significant in aggregate, producing a pairwise–pointwise gap: judges frequently choose a winner even when their own scalar scores provide little evidence of a meaningful quality difference. Beyond within-judge instability, cross-judge agreement is only 76% ($\kappa = 0.51$), semantically equivalent prompt templates change majority outcomes in 25% of tested cases, and deterministic decoding reduces but does not eliminate inconsistency. A reliability curve analysis shows that, in our dataset, 11 repeated trials are needed for a majority vote to recover the 50-trial reference verdict with 95% probability on average, rising to 15 for high-variance questions. These findings suggest that single-trial LLM judging is often too noisy for high-stakes evaluation, and that multi-trial aggregation, position randomization, and explicit uncertainty reporting should be standard practice. Because both judges are from a single provider, cross-provider replication remains an important next step.

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

Generative Molecular Design with Steerable and Granular Synthesizability Control

arXiv:2505.08774v2 Announce Type: replace-cross Abstract: Designing molecules that are both property-optimal and readily synthesizable is a central challenge in drug discovery. Existing works that do consider synthesizability can jointly output predicted synthesis routes for generated molecules. However, there has been minimal attention in addressing the ease of synthesis and with flexibility to incorporate desired reaction constraints. On the other hand, virtual screening searches for commercially available compounds, but imposes challenges when scaling to ultra-large (billion-size and beyond) chemical spaces. Here, we propose a generative design framework that unifies synthesis-constrained molecular design and ultra-large-scale virtual screening through steerable and granular synthesizability control. Generated molecules satisfy arbitrary multi-parameter optimization objectives with predicted synthesis routes satisfying mix-and-match constraints: including or avoiding certain reactions, incorporating specific building blocks, and minimizing synthesis route length. In an end-to-end in-house campaign targeting BRD4, we designed molecules synthesizable with specific selected reactions and building blocks, synthesized all six selected compounds, and identified two micromolar binders. We further demonstrate that reaction control enables efficient navigation of ultra-large make-on-demand chemical spaces to identify property-optimal candidates. By applying our framework to Chemspace's Freedom 4.0 make-on-demand space (142 billion molecules), we generated ~320k molecules (0.00023% of the library) on a single consumer-grade GPU (with only 8 GB GPU memory) and identified a micromolar Wee1 binder amongst 60 synthesized candidates. The single unified framework thus enables generating novel synthesizable molecules and retrieving catalogue-ready candidates, offering a flexible solution to mitigating the synthesizability bottleneck.

19.
arXiv (quant-ph) 2026-06-16

Suppressing Intrinsic Spin-Phonon Errors in Trapped-Ion Quantum Simulation

arXiv:2606.15518v1 Announce Type: new Abstract: Trapped-ion quantum simulators realize programmable spin models through phonon-mediated interactions. For Hamiltonians with noncommuting terms, however, the same phonon bus generates intrinsic spin-phonon errors that strongly distort the target dynamics. Because these errors are governed by the full time history of the spin-dependent phonon motion, they survive standard loop-closing control and limit simulation accuracy. Using a sequence of frame transformations, we isolate the residual error dynamics and show that this intrinsic error can be strongly suppressed while preserving programmable Ising couplings. Full spin-boson simulations of multi-ion chains demonstrate orders-of-magnitude lower error than both constant-drive and conventional loop-closing protocols. These results remove a central precision barrier in trapped-ion analog quantum simulation and enable accurate programmable simulation of noncommuting many-body Hamiltonians and dynamical protocols.

20.
medRxiv (Medicine) 2026-06-17

Trends in Suicide Mortality by Method among US Individuals aged 10-24 Years from 1999 to 2024

Background: Suicide is the second leading cause of death in US adolescents aged 10-24. Method use strongly influences lethality and design of prevention strategies, but recent trends remain unclear. We therefore aimed to investigate trends in suicide mortality rates by method, age group, and sex. Methods: This cross-sectional study used suicide mortality data from the National Center for Health Statistics for a quarter-century period, between 1999 and 2024. All individuals aged 10-24 years at the time of death, with suicide as the underlying cause, were included. We estimated suicide mortality rates (i.e., the number of suicide deaths per 100,000 people) and annual percent change by method (firearm, asphyxiation, poisoning, other), age group (10-14, 15-19, 20-24), and sex. Changing trend time points were determined using Joinpoint regression models Results: From 1999 to 2024, 159,241 suicide deaths occurred among individuals aged 10-24. While suicide rates declined across all age groups between 2017 and 2024, the male-to-female gap narrowed by 18.9%. Among 10-14-year-olds, declining rates among males masked a consistent increase in female suicide rates since 2011. Although asphyxiation-related suicides decreased across all groups since 2018, firearm suicide rates increased for females in the 10-14 and 20-24 age groups. Albeit not as common as firearms or asphyxiation, poisoning suicide rates increased in the 15-19 and 20-24 age groups. Since 1999, suicide rates by other less common methods (e.g., jumping) showed significant increases, for both sexes, especially among individuals aged 20-24. Suicide rates were consistently highest in the 20-24 age group across all study years. Conclusion: The decrease in suicide mortality rates among individuals aged 10-24 was largely driven by declines in males and reductions in asphyxiation-related suicides. However, increasing female suicide rates in the 10-14 age group, as well as increasing rates of death by less common means, warrant close attention. While suicide prevention efforts like structural interventions and means restriction have shown effectiveness among male adolescents, priority should now be given to adapting these approaches for female adolescents, particularly those aged 10-14.

21.
arXiv (CS.AI) 2026-06-19

Formal Verification of Learned Multi-Agent Communication Policies via Decision Tree Distillation

arXiv:2606.19632v1 Announce Type: cross Abstract: Multi-agent reinforcement learning (MARL) enables agents to develop coordination strategies through emergent communication, but neural policies lack the formal safety guarantees required for safety-critical robotic deployment in drone swarms and autonomous vehicle fleets. We present the first end-to-end framework for safety verification of learned multi-agent communication policies through policy abstraction: neural policies are distilled into interpretable decision trees, then formally verified, with empirical validation confirming that verified safety properties transfer to original networks. Our four-stage pipeline consists of domain-specific feature extraction from agent observations, decision tree distillation achieving 97.9% +/- 1.2% fidelity to neural policies, automated translation to PRISM probabilistic model checker specifications with complete feature-to-state-variable correspondence, and compositional verification of Probabilistic Computation Tree Logic (PCTL) properties via pairwise decomposition with union-bound aggregation and empirical neighbor modeling. Evaluating Vector-Quantized Variational Information Bottleneck (VQ-VIB) policies for multi-drone coordination with 5-7 agents, we verify 18 temporal logic properties across safety, liveness, and cooperation, achieving 88.9% property satisfaction with all five safety thresholds satisfied (0.3% collision probability vs. 1% threshold). Monte Carlo validation of original neural policies confirms that verified safety properties transfer with

22.
arXiv (math.PR) 2026-06-16

Experimentation for Different Scheduling Policies on Queues: Mixed Differences-in-Q Estimators Based on Little's Law

arXiv:2605.29641v2 Announce Type: replace-cross Abstract: In data centers, tasks are dispatched to various servers to evenly distribute the workload. When a data center considers implementing a new scheduling algorithm, it typically conducts an A/B test prior to deployment to assess the real-world impact of this new method. However, a straightforward A/B test might be interfered with so-called ``Markovian'' interference. We utilized the Differences-in-Q estimator, as developed by Farias et al. (2022), and introduced mixed Differences-in-Q estimators grounded in Little's Law. We show that our A/B testing methods significantly reduce bias and variance when testing various scheduling policies. Extensive simulations were conducted under scenarios like non-stationary arrival rates, heterogeneous service rates, and communication delays. These simulations highlight the robustness and efficacy of our A/B testing approach.

23.
arXiv (math.PR) 2026-06-18

Kemeny's constant minimization for reversible Markov chains via structure-preserving perturbations

arXiv:2510.24679v4 Announce Type: replace-cross Abstract: Kemeny's constant measures the efficiency of a Markov chain in traversing its states. We investigate whether structure-preserving perturbations to the transition probabilities of a reversible Markov chain can improve its connectivity while maintaining a fixed stationary distribution. Although the minimum achievable value for Kemeny's constant can be estimated, the required perturbations may be infeasible. We reformulate the problem as an optimization task, focusing on solution existence and efficient algorithms, with an emphasis on the problem of minimizing Kemeny's constant under sparsity constraints.

24.
arXiv (CS.AI) 2026-06-12

ARMOR-MAD: Adaptive Routing for Heterogeneous Multi-Agent Debate in Large Language Model Reasoning

arXiv:2606.13197v1 Announce Type: new Abstract: Multi-agent debate (MAD) can improve large language model reasoning, but fixed debate pipelines often waste computation and can amplify correlated errors among similar agents. We propose ARMOR-MAD, a training-free heterogeneous MAD framework that treats debate as conditional computation. ARMOR-MAD combines three components: Pre-debate Agreement Routing (PAR) decides whether independently generated Round-0 answers require debate; Early Agreement Stopping Evaluator (EASE) stops debate after convergence; and Semantic Outlier Detection (SOD) down-weights abnormal final answers during aggregation. Across MATH Level 5, GSM8K, MMLU, and MMLU-Pro, ARMOR-MAD consistently improves over fixed-round heterogeneous debate with the same model pool, reaching 65.5\%, 96.5\%, 90.0\%, and 81.5\% accuracy, respectively. The results suggest that genuine model heterogeneity and agreement-based control are both important for making MAD more accurate and efficient.

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arXiv (CS.CL) 2026-06-12

Unraveling Syntax: Language Modeling and the Substructure of Grammars

While language models achieve impressive results, their learning dynamics are far from understood. Many domains of interest – such as natural language syntax, coding languages, arithmetic – are captured by context-free grammars (CFGs). In this work, we extend prior work on neural language modeling of CFGs in a novel direction: how language modeling behaves with respect to CFG substructure, namely subgrammars. We define subgrammars, and prove a set of fundamental theorems connecting language modeling and subgrammars. We show that language modeling loss recurses linearly over its top-level subgrammars; applied recursively, the loss decomposes into losses for "irreducible" subgrammars. Under additional assumptions, and empirically, parametrized models learn subgrammars in parallel, unlike children who first master simple substructures. We find that subgrammar pretraining can improve final performance, but only for tiny models relative to the grammar, while alignment analyses show that pretraining consistently leads to internal representations that better reflect the grammar's substructure.