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

PolyFlow: Safe and Efficient Polytope-Constrained Flow Matching with Constraint Embedding and Projection-free Update

arXiv:2606.13400v1 Announce Type: cross Abstract: While flow-based generative models have demonstrated strong performance across a wide range of domains, deploying them in safety-critical physical systems remains challenging due to strict constraint requirements. Existing approaches typically enforce safety through post-hoc corrections, which incur substantial computational overhead and may distort the learned distribution. We propose PolyFlow, a polytope-constrained flow matching framework that embeds constraints directly into the model and flow dynamics. PolyFlow introduces a discrete-time flow formulation and a projection-free architecture, which eliminate the discretization error and guarantee strict satisfaction of arbitrary polyhedral constraints, without the need for expensive iterative solvers. Experimental results show that PolyFlow achieves zero constraint violation while maintaining high distributional fidelity across a range of planning and control tasks. Compared to state-of-the-art constrained generation baselines, PolyFlow significantly reduces inference latency and demonstrates a favorable trade-off between safety, efficiency, and generative quality. Code is available on https://github.com/MJianM/PolyFlow.

02.
arXiv (CS.LG) 2026-06-15

Conformal calibration and look-elsewhere effect in anomaly detection for new-physics searches

arXiv:2606.13780v1 Announce Type: cross Abstract: Machine-learned anomaly detection is reshaping searches for new physics, but it has outrun the statistics used to interpret it. A raw anomaly score has no calibrated meaning, a model that scans many regions inflates the look-elsewhere effect, and the asymptotic significances the field relies on are blind to the background mismodelling that anomaly detectors are especially prone to. We propose a calibration layer, built on conformal prediction, that turns any anomaly score into a defensible significance with distribution-free, finite-sample guarantees. Conformal prediction converts scores into valid local p-values, weighted and Mondrian variants repair the sideband-to-signal-region exchangeability failures that resonant searches suffer, and a Gross-Vitells step carries the result through to a look-elsewhere-aware global significance. The layer does two things at once. It exposes miscalibration that the standard pipeline cannot see, and it corrects it without retraining the detector. On public LHC Olympics data, a classifier develops a substructure-mass correlation that makes sideband-calibrated background p-values anti-conservative. Taken at face value, this manufactures a $\sim 46\sigma$ excess from background sculpting alone, which the label-free weighted correction removes, restoring an honest null. When run as a blind wide-mass bump hunt, the standard asymptotic and unweighted procedures fabricate $\gtrsim10\sigma$ excesses and $\approx5\sigma$ excesses even in signal-free windows, while the conformal layer raises no false alarms and its global false-positive rate is verified on background-only pseudoexperiments. The result is an auditable, detector-agnostic path from an uncalibrated score to a trials-factor-aware significance, ready to be folded into experimental anomaly searches.

03.
arXiv (CS.AI) 2026-06-24

Context-Aware Prediction of Student Quiz Performance with Multimodal Textbook Features

Authors:

arXiv:2606.24770v1 Announce Type: cross Abstract: Educational platforms often predict student performance from prior interactions, but the assessment content itself also varies in linguistic and visual complexity. This paper studies whether lightweight content features extracted from CourseKata chapter-review questions improve prediction of end-of-chapter quiz scores beyond a student's average prior exercise performance. The study combines 2023 CourseKata student response data with chapter-level text features from review-question wording and image features from textbook visuals. Across 4,742 student-chapter observations from 562 class-student IDs, adding content features improves student-grouped five-fold quiz prediction performance by 9.1% relative to a prior-performance baseline. In leave-chapter-out validation, text features reduce prediction error relative to the baseline, while image-containing models have higher error. This paper suggests that a context-aware model adds useful signal about the text and visual features of questions to better predict student quiz performance compared with using past student performance alone.

04.
arXiv (math.PR) 2026-06-16

Scaling Limits of Bivariate Nearly-Unstable Hawkes Processes and Applications to Rough Volatility

arXiv:2605.03703v3 Announce Type: replace Abstract: We study a pair of nearly-unstable Hawkes processes coupled through a one-directional, or triangular, cross-excitation: the first component evolves autonomously and excites the second, but not conversely. Each component is self-exciting through a heavy-tailed memory kernel, and the two kernels are allowed to have different tail indices, so that the limiting components exhibit genuinely different degrees of roughness. As the system approaches criticality, we prove that the suitably rescaled intensity vector converges weakly to the unique solution of a coupled system of stochastic Volterra equations of rough-volatility type. The first limiting component is autonomous, while the second is driven both by its own noise and by an inherited noise transmitted from the first component through an effective cross-kernel. This cross-kernel is the convolution of the two limiting Mittag-Leffler kernels and therefore combines the two memory structures. As a consequence, we obtain a short-time cross-decorrelation law: although the two components are coupled, their functional correlation vanishes at small time scales at an explicit polynomial rate. This time-dependent correlation distinguishes the limit from independent rough processes and from classical bivariate rough models with constant Brownian correlation.

05.
Nature Medicine 2026-06-12

The Hong Kong Genome Project is a flagship initiative for precision medicine in Chinese populations

Authors: Unknown Author

The Hong Kong Genome Project established a genome sequencing database that provides improved diagnoses for patients and more efficient, population-tailored carrier status screening. Actionable pharmacogenomic variants were identified in almost all participants, informing drug prescriptions. This work establishes a genomic resource and a transferable model for equitable precision medicine in underrepresented populations worldwide.

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

Experimental violation of a Bell-like inequality for causal order

arXiv:2506.20516v2 Announce Type: replace Abstract: Quantum mechanics is compatible with scenarios where physical processes happen in an indefinite order. In theory, this feature could be detected through violations of inequalities on the observed correlations, analogous to Bell inequalities. However, experimental demonstrations of such violations have been missing until recently due to the complexity of the required setup. Here we report an experimental violation of a Bell-like inequality involving the correlations of four parties, one of which is spacelike separated from the others. Our demonstration employs 3 km fiber spools to simulate spacelike separation, and achieves high-speed operations in photonic time-bin encoding, nanosecond synchronization, and accurate temperature stabilization. These experimental advances enable a violation by 5.7 standard deviations and open a path towards a certification of indefinite order in conditions that guarantee spacelike separation with existing state-of-the-art devices. However, the certification is not device-independent, as it relies on knowledge about the setup to exclude bidirectional signaling–a loophole inherent to implementations in classical acyclic spacetimes, which may be resolved in future quantum-spacetime tests.

07.
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.

08.
arXiv (CS.CL) 2026-06-18

As Easy as Rocket Science: Assessing the Ability of Large Language Models to Interpret Negation in Figurative Language

Figurative language and negation are two areas that challenge current language models, however, both are widely used throughout written and spoken language. Large language models (LLMs) are also widely used in everyday contexts where they cannot necessarily be tuned for a specific dataset. It is therefore essential to understand the ability of LLMs to correctly interpret text that includes both negation and figurative language. To investigate this, we develop a set of new annotations to an existing dataset of figurative language, and test a range of language models on the dataset. We find that the combination of negation and figurativeness can present a particular challenge, and that performance overall and across different negation types is particularly dependent on the prompt style used.

09.
arXiv (CS.CV) 2026-06-18

Automatic ply-specific analyses of CFRP micrographs using shortest-path-based ply distinction

We present an automated approach to distinguish between ply instances in semantic segmentation masks of high-resolution carbon-fiber reinforced polymer micrographs. Interpreting the segmentation mask as a graph with pixels as vertices, enables us to use a shortest-path algorithm yielding the ply-separating paths. Thereby, we bridge the gap between semantic segmentation and ply instance segmentation using global information. We successfully apply our approach on high-resolution micrographs featuring a broad range of characteristics like artificially added gaps in single or multiple plies, different stacking sequences and ply traversing cracks. Assigning each fiber pixel to a ply based on the calculated paths, allows for a comprehensive, quantitative ply analysis with respect to its microstructural properties like the local fiber volume fraction as well as locally resolved ply and interleaf layer thickness. These insights help to reveal manufacturing-induced inhomogeneities, draw conclusions on manufacturing parameters and link mechanical properties to underlying microstructural imperfections.

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

GRACE-DS: a Guarded Reward-guided Agent Correction Environment in Data Science

We introduce GRACE-DS, a Guarded Reward-guided Agent Correction Environment in Data Science for pre-deployment evaluation of LLM-powered AutoML agents. GRACE-DS is a set of evaluation metrics in an isolated environment that can be applied to tabular ML tasks specific to a particular organization. It exposes agents to realistic workflow stages, from planning and data inspection through feature engineering, model development, validation, and code repair to final submission, while hidden executable validators measure not only final predictive performance but also leakage avoidance, reproducibility, protocol validity, correction behavior, and reward alignment. The strongest structured regime, flexible iterative interaction (our approach), achieves higher end-to-end normalized hidden-test quality than single-shot generation, unstructured interaction, and restart-based baselines, while also improving protocol-valid completion. Validated across more than 7,000 episodes, these results establish GRACE-DS as a robust platform for assessing the capacity of LLM-based AutoML agents to execute machine learning workflows under production-like conditions and in accordance with organization-specific requirements.

11.
medRxiv (Medicine) 2026-06-23

Default Handling of the Non-Assessable Verbal Glasgow Coma Scale Misclassifies Illness Severity in Mechanically Ventilated Patients: A Retrospective Analysis

Background: The Glasgow Coma Scale (GCS) is a universal neurologic severity score in the intensive care unit and is incorporated into APACHE, SOFA, mortality prediction models, ICU benchmarking, and quality metrics. In mechanically ventilated patients, however, the verbal component cannot be assessed. Common conventions, including assigning a normal total GCS of 15 or excluding patients with missing verbal scores, may misclassify the sickest patients as neurologically normal or remove them from analysis. Objective: To quantify non-assessable verbal GCS examinations after acute brain injury and determine how different handling conventions affect severity scoring and mortality-model performance across two independent critical care databases. Materials and Methods: We conducted a retrospective cohort study of adults with acute brain injury during their first ICU stay in MIMIC-IV, with replication in eICU-CRD. A verbal examination was considered non-assessable when documented as No Response-ETT. We measured the burden and determinants of non-assessability, compared the MIMIC-IV derived GCS convention with a component-aware GCS, and evaluated mortality-model handling strategies. Results: Among 14,230 patients, 45.2% had a non-assessable verbal examination, and 47.5% of ventilated patients had no assessable verbal score in the first 24 hours. Non-assessability was strongly associated with mechanical ventilation and mortality. The MIMIC-IV derived GCS assigned a score of 15 to 42.9% of patients and placed 11.6% in the lowest severity category despite eye and motor findings consistent with GCS [≤]9. Complete-case handling excluded 28.5% of patients, who accounted for 50.2% of deaths. Similar distortions were observed in eICU-CRD/APACHE across 171 hospitals. Discussion: Default-to-normal scoring can make severely ill intubated patients appear neurologically normal, while complete-case analysis removes the highest-risk patients. Conclusion: Non-assessable verbal GCS in mechanically ventilated patients should be explicitly flagged and reported in ICU severity scores, risk-adjusted mortality models, and benchmarking systems.

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

BrainWorld: A Structural-Prior-Conditioned Generative Model for Whole-Brain 4D fMRI Dynamics

Whole-brain 4D fMRI generation is valuable for modeling functional brain dynamics, yet existing fMRI foundation models mainly target representation learning and downstream prediction rather than conditional predictive generation. We introduce BrainWorld, a structural-prior-conditioned generative model for whole-brain 4D fMRI dynamics. BrainWorld uses sMRI as subject-level anatomical context to guide future fMRI generation, integrating structural information into the denoising process rather than treating it as a parallel modality. Evaluated on 22 datasets spanning diverse cohorts and brain states, BrainWorld generates stable 4D fMRI trajectories up to 400 frames, improves downstream performance through generated-example augmentation, and learns transferable multimodal representations that outperform baselines. Together, these results establish BrainWorld as a condition-aware generative framework for long-horizon brain dynamics modeling and multimodal representation learning.

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

PACUTE: Phonology-, Affix-, and Character-level Understanding of Tokens for Filipino

Large language models (LLMs) process text as sequences of subword tokens, which can obscure the character-level and morphological structure that underlies word formation. This limitation is most acute for languages with non-concatenative morphology, where standard tokenizers systematically misalign token boundaries with morpheme boundaries. We introduce PACUTE, a diagnostic benchmark of 4,600 tasks designed to evaluate morphological understanding in Filipino, a language characterized by productive infixation, reduplication, and diacritic-driven lexical distinctions that are typically absent from written text. PACUTE includes a hierarchical diagnostic framework of six compositional levels that localizes where morphological understanding breaks down. Evaluating open-weight LLMs and frontier commercial models, we find that open-weight models perform near chance on morpheme decomposition regardless of scale. Frontier models perform much better, often recovering individual affixes under contains-match scoring, but remain far below their character-level ceilings on compositional tasks of morpheme transformations and syllabification. These results identify productive morphological composition, rather than character access alone, as the persistent bottleneck for Filipino word-structure understanding.

14.
arXiv (CS.AI) 2026-06-24

Learning to Trigger: Reinforcement Learning at the Large Hadron Collider

arXiv:2606.23993v1 Announce Type: cross Abstract: High-throughput scientific facilities such as the Large Hadron Collider depend on real-time event filtering (triggering) under tight constraints on bandwidth, latency, and storage. In practice, trigger menus are largely static and hand-tuned and can become suboptimal as detector conditions, pileup, and background composition drift over time. We cast online threshold tuning as a sequential decision-making problem: a reinforcement learning agent ingests streaming summaries of recent rates and signal-sensitive features and updates trigger thresholds to maximize signal efficiency while tracking a target background rate within a tolerance band. We adapt Group-Filtered Policy Optimization (GFPO) to streaming control and introduce two variants (GFPO-F, GFPO-FR) that enforce background rate feasibility during training. On a benchmark that emulates realistic collider operation, we study two representative triggers: a total transverse energy ($H_{T}$) trigger sensitive to pileup variation, and an anomaly-detection (AD) trigger based on reconstruction loss for rare or non-standard signatures. On Monte Carlo streams, our agent increases the fraction of in-tolerance time intervals by 48\% ($H_T$) and 28\% (AD), with a cumulative gain of up to 2\% in signal efficiency on those in-tolerance intervals. Transferring from simulation to real collision data (CMS Run 283408), the same agent, without fine-tuning, achieves a 56\% ($H_T$) and 28\% (AD) in-tolerance improvement over baselines, with further signal-efficiency gain on both triggers. To our knowledge, this is the first demonstration of RL-based trigger control on real Large Hadron Collider collision data. Code is available at https://github.com/Zixind/GFPO\_LHC.

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

CrossMaps: Confidence-Aware Open-Vocabulary Semantic Mapping for Rover Navigation

arXiv:2606.16935v1 Announce Type: cross Abstract: Rovers rely on perception to maintain spatial maps that encode both objects and sensor quality (e.g., range reliability, lighting artifacts, data density), guiding data fusion, embedding updates, and navigation under partial observability. To study these coupled perception-navigation processes, we present CrossMaps, a real-time confidence-aware open-vocabulary semantic mapping pipeline that constructs language-queryable maps from RGB-D data. Building on VLMaps-style approaches, CrossMaps integrates multi-scale CLIP embeddings with confidence-aware fusion and a dual-memory architecture consisting of Short-Term Memory (STM) and Long-Term Memory (LTM). The STM aggregates noisy visual observations using geometric, semantic, and temporal confidence cues, while confident and coherent cells are promoted to the LTM as persistent semantic landmarks. Designed for deployment with a Jetson Orin-powered UGV alongside SLAM, CrossMaps runs in real time and produces semantic heatmaps that can be queried with natural language to guide rover navigation.

16.
arXiv (CS.LG) 2026-06-24

Machine Learning Classification and Portfolio Construction: Does the Loss Function Matter?

arXiv:2108.02283v3 Announce Type: replace-cross Abstract: Classification outperforms regression across matched machine learning models in portfolio construction. A stacking ensemble of gradient boosted tree, random forest, and neural network yields a value-weighted annualized Sharpe ratio of 1.83 for classification and 1.11 for regression. This outperformance persists in multiclass settings, across subsamples, and after transaction costs. Spanning tests show that classification retains economically large alphas after we control for regression, whereas regression alphas shrink substantially once we control for classification. These results indicate that classification extracts more return information than matched regression. Our diagnostics trace classification's advantage to sharper and more precise separation of return deciles.

17.
arXiv (CS.CL) 2026-06-19

MiqraBERT: Regression-Based Sentence-BERT Finetuning for Biblical Hebrew Parallel Detection

Textual reuse pervades the Hebrew Bible, yet the computational methods used to detect it still rest largely on lexical overlap, and they falter once a parallel involves paraphrase, lexical substitution, or syntactic reworking. This paper introduces MiqraBERT, a Sentence-BERT model finetuned from AlephBERT (a Modern Hebrew encoder) for verse-level semantic similarity in Biblical Hebrew. The training set comprises 1,650 labeled verse and half-verse pairs: 825 true parallels drawn from the Chronicles synoptic material and from foundational studies of poetic parallelism, balanced against 825 randomly sampled negatives. Through cosine-similarity regression, the model learns an embedding space in which parallel verses cluster together and unrelated verses move apart. We evaluate separation with distribution-based metrics, Wasserstein distance and the overlap coefficient, across ten random seeds. MiqraBERT improves distributional separation 2.7-fold over the pre-trained baseline and reduces the ambiguous overlap region from roughly 24% to about 6%. Narrative synoptic parallels reach a recall@10 of 87.1%; poetic parallels remain difficult, below 9%. This genre-dependent asymmetry confines the model's reliable scope to narrative textual reuse. MiqraBERT is publicly available at https://huggingface.co/davidmsmiley/MiqraBERT

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

When the Chain of Thought Knows Better: Failure Modes in Multi-Turn Reasoning Models

Failures in multi-turn reasoning models are largely invisible to terminal-score evaluation. A model can lock onto an unsafe stance early in a long dialogue, yet its final-turn refusal rate may appear indistinguishable from a robustly aligned baseline. To expose these hidden temporal dynamics, we propose a trace-level diagnostic - the CoT-Output 2x2 safety matrix. This framework labels every turn along two independent axes (internal reasoning and visible output), yielding four operationally defined failure cells: robust alignment, alignment faking, overt jailbreak, and a distinct failure mode we term context-injection failure (where the CoT maintains safe reasoning, but the visible output produces harm, highlighting a multi-turn manifestation of reasoning unfaithfulness). We evaluate three distilled reasoning targets against a fixed attacker across five oversight conditions, collecting 6750 turn-level observations on the Information-Hazard scenario. Our analysis reveals two reproducible vulnerabilities: an oversight paradox where explicit monitoring cues paradoxically increase alignment-faking rates rather than suppress them, and a context-injection failure where models lock onto unsafe external outputs despite safe internal states. We release the full dataset of multi-turn dialogues and CoT traces to support follow-up trace-diagnostic research.

19.
arXiv (quant-ph) 2026-06-24

Dissipative ground-state preparation of a quantum spin chain on a trapped-ion quantum computer

arXiv:2601.08137v2 Announce Type: replace Abstract: We demonstrate a dissipative protocol for ground-state preparation of a quantum spin chain on a trapped-ion quantum computer. As a first step, we derive a Kraus representation of a dissipation channel for the protocol recently proposed by Ding et al. [Phys. Rev. Res. 6, 033147 (2024)] that still holds for arbitrary temporal discretization steps, extending the analysis beyond the Lindblad dynamics regime. The protocol guarantees that the fidelity with the ground state monotonically increases (or remains unchanged) under repeated applications of the channel to an arbitrary initial state, provided that the ground state is the unique steady state of the dissipation channel. Using this framework, we implement dissipative ground-state preparation of a transverse-field Ising chain for up to 19 spins on the trapped-ion quantum computer Reimei provided by Quantinuum. Despite the presence of hardware noise, the dynamics consistently converges to a low-energy state far away from the maximally mixed state even when the corresponding quantum circuits contain as many as 4110 entangling gates, demonstrating the intrinsic robustness of the protocol. By applying zero-noise extrapolation, the resulting energy expectation values are systematically improved to agree with noiseless simulations within statistical uncertainties.

20.
arXiv (CS.LG) 2026-06-24

Prediction of Viscoelastic Droplet Impact Dynamics Using a Vision Transformer-Based Approach

arXiv:2606.23940v1 Announce Type: cross Abstract: Droplet impact on solid surfaces is a complex fluid dynamics problem with applications in spray cooling, inkjet printing, and pharmaceutical processing. Although numerical simulations are widely used to investigate these dynamics, their computational cost becomes significant when multiple parametric variations are considered. In this work, we investigate the use of a Video Vision Transformer (ViViT) architecture to predict the temporal evolution of viscoelastic droplets impacting solid surfaces using volume fraction fields obtained from the Volume of Fluid (VOF) method. In Newtonian fluids, impact dynamics are mainly characterized by the Reynolds number $Re$, representing the ratio of inertial to viscous forces, and the Weber number $We$, representing the ratio of inertial to surface tension forces. For viscoelastic fluids, additional parameters are required to account for elastic effects, namely the solvent viscosity ratio $\beta$ and the Weissenberg number $Wi$, increasing simulation complexity and cost. Instead of simulating the entire droplet dynamics, the proposed approach uses only the initial 10% to 20% of the simulation to predict the remaining evolution. Depending on the prediction configuration, this strategy reduces computational cost by approximately 80% to 90% compared to full numerical simulations. The ViViT produces physically consistent predictions across different parameters and prediction horizons, successfully capturing both spreading and bouncing regimes while preserving geometric features and structural similarity. Since volume fraction fields can also be extracted from experimental videos, the proposed framework could be extended to incorporate experimental data during training, potentially improving the physical fidelity of the predicted dynamics.

21.
arXiv (CS.LG) 2026-06-24

Machine-Learning Emulation of Satellite Greenhouse Gas Retrievals: Stability over Time

arXiv:2606.09313v2 Announce Type: replace Abstract: Retrieval algorithms are used to estimate atmospheric concentrations of greenhouse gases (GHGs), such as carbon dioxide (CO2) and methane (CH4), by solving inverse problems from high-spectral-resolution satellite radiance measurements. However, these algorithms are computationally expensive, which makes real-time estimation at scale difficult. Machine-learning models have therefore been proposed as fast emulators of retrieval algorithms. Most existing studies, however, evaluate them only on test data from the same period as the training data. We study the stability over time of such emulators using data from the Greenhouse Gases Observing SATellite (GOSAT). We show that prediction accuracy generally deteriorates when the test period moves away from the training period. We also show that including time as an input feature substantially improves XCH4 prediction for Lasso and neural-network models. Among the methods considered, a simple Lasso model performs as well as or better than more complex methods such as neural networks, and yields more stable predictions over time. We further validate the results using the Total Carbon Column Observing Network (TCCON), a ground-based observation network. On the TCCON-matched dataset, the time-augmented Lasso achieves errors against TCCON that are comparable to the disagreement between GOSAT and TCCON for both XCO2 and XCH4.

22.
arXiv (CS.AI) 2026-06-18

AdsMind: A Physics-Grounded Multi-Agent System for Self-Correcting Discovery of Adsorption Configurations on Heterogeneous Catalyst Surfaces

arXiv:2606.19152v1 Announce Type: cross Abstract: Identifying the lowest-energy surface-adsorbate configuration is critical for modeling heterogeneous catalysis, yet exhaustive exploration with ab initio calculations is computationally prohibitive. Machine-learning force fields (MLFFs) accelerate structural relaxation but leave the search over the vast configurational space a major bottleneck, and open-loop large language model (LLM) agents lack a physics-grounded feedback mechanism to correct erroneous initial guesses. We propose AdsMind (Adsorption configuration discovery with Machine intelligence and relaxation feedback), a closed-loop multi-agent framework that enables autonomous error correction through MLFF relaxation feedback. Across four LLM backends, AdsMind achieves consistently high search reliability, with success rates of 100% and 98.8% on the benchmarks AA20 and OCD-GMAE62. Relative to its single-pass (1-Shot) ablation it reduces cross-backend energy dispersion, and it uses only 4.11 and 4.67 MLFF relaxations per case, respectively – an approximately 14-fold reduction over heuristic enumeration baselines. Density functional theory (DFT) validation using VASP/PBE on six representative AA20 systems shows that the reported open-loop Adsorb-Agent outputs exhibit qualitative adsorption-energy sign errors for molecular adsorbates, whereas AdsMind preserves the correct sign in all tested cases with closer quantitative agreement. AdsMind thus delivers reliability, self-reflection, and interpretability simultaneously, supporting more DFT-informed autonomous chemistry workflows.

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

Not All Skills Help: Measuring and Repairing Agent Knowledge

LLM agents can improve without weight updates by accumulating natural-language skills from experience, but current systems entrust every decision about which skills to keep and how to apply them to LLM judgment alone. We argue that this conflates two distinct roles: generating a skill from experience is a creative act that judgment handles well, while deciding whether that skill actually helps requires empirical evidence across many tasks. Measuring per-skill causal contributions via randomized masking, we find that skill libraries exhibit pervasive causal heterogeneity: individual skills routinely help on some task types while hurting on others, yet their opposing effects cancel in aggregate, making them invisible to global curation methods. We propose ASSAY, a framework that separates generation from curation: it computes a per-skill causal attribution on a small development set, restructures the library offline, and suppresses skills with negative predicted effect for each test task. Across seven base models spanning four providers and two benchmarks (AppWorld and tau-bench), ASSAY consistently improves over prior skill-curation approaches. On AppWorld's hardest split, DeepSeek-V3 achieves 69.3% task-goal completion (47.4% relative improvement), a new state of the art among all published methods including weight-tuned approaches. On tau-bench retail, GPT-4.1 improves by 8.7% relative, advancing past o4-mini, o1, and GPT-4.5 on the public leaderboard without any weight modification. Ablation traces the dominant gain to per-task masking, confirming that the bottleneck is matching skills to tasks at inference time, not removing bad skills globally. Code is available at https://github.com/aiming-lab/assay.

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

COSMOS: Model-Agnostic Personalized Federated Learning with Clustered Server Models and Pseudo-Label-Only Communication

arXiv:2605.11165v2 Announce Type: replace Abstract: Federated learning (FL) in heterogeneous environments remains challenging because client models often differ in both architecture and data distribution. While recent approaches attempt to address this challenge through client clustering and knowledge distillation, simultaneously handling architectural and statistical heterogeneity remains difficult. We introduce COSMOS, a model-agnostic framework that enables server-side personalization using only pseudo-label communication. Clients train local models and predict on the public data; the server clusters clients by prediction similarity, trains a cluster-specific model for each group using its own compute, and distills the resulting models back to clients. We provide the first theoretical analysis showing that distillation from the learned cluster models can yield exponential personalization risk contraction, going beyond the convergence-to-stationarity guarantees typically provided in model-agnostic FL. Experiments across benchmarks demonstrate that COSMOS consistently outperforms all model-agnostic FL baselines while remaining competitive with state-of-the-art personalized FL methods. More broadly, our results highlight personalized server-side learning with pseudo-labels as a promising paradigm for scalable and model-agnostic federated learning in highly heterogeneous environments.

25.
arXiv (CS.LG) 2026-06-18

Dimension-Free Convergence of Discrete Diffusion Models: Adjoint Equations Induce the Right Space

arXiv:2605.17232v2 Announce Type: replace Abstract: Discrete diffusion has become a leading framework for generative modeling in various applications including language, vision, and biology. Existing convergence theory, however, exhibits fundamental limitations. KL-based analyses diverge under singular priors such as the masked distribution, while bounds in total variation (TV) depend on the state space size $S$ and become vacuous for modern language tasks, where vocabularies contain hundreds of thousands of tokens. We develop a unified adjoint-equation-based framework that establishes dimension-free convergence guarantees in any integral probability metric (IPM). To the best of our knowledge, our bounds are the first to be entirely free of $S$ and applicable to both masked and uniform priors. Importantly, our theory relies only on a single standard rate-matrix regularity assumption and applies to general priors. Five novel techniques drive our improvements: working in the space of observables via adjoint equations rather than directly with probability measures, a regularity analysis that yields bounds on any IPM, a coupling argument that removes $S$-dependence under uniform transitions, and score-marginal cancellation and exit-routing techniques that remove $S$-dependence under masked transitions. Our framework thus sharply departs from prior analyses and avoids the shortcomings of pathspace-KL and existing TV-based approaches. Beyond convergence bounds, our framework provides a versatile toolkit for further theoretical study of discrete diffusion models, including principled choices of loss functions and dimension-free step complexity.