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

Direct Fisher Score Estimation for Likelihood Maximization

arXiv:2506.06542v2 Announce Type: replace-cross Abstract: We study the problem of likelihood maximization when the likelihood function is intractable but model simulations are readily available. We propose a sequential, gradient-based optimization method that directly models the Fisher score based on a local score matching technique which uses simulations from a localized region around each parameter iterate. By employing a linear parameterization to the surrogate score model, our technique admits a closed-form, least-squares solution. This approach yields a fast, flexible, and efficient approximation to the Fisher score, effectively smoothing the likelihood objective and mitigating the challenges posed by complex likelihood landscapes. We provide theoretical guarantees for our score estimator, including bounds on the bias introduced by the smoothing. Empirical results on a range of synthetic and real-world problems demonstrate the superior performance of our method compared to existing benchmarks.

02.
arXiv (CS.CV) 2026-06-11

Anatomically Conditioned Recurrent Refinement for Topology-Aware Circle of Willis Segmentation

Segmenting the Circle of Willis (CoW) from Magnetic Resonance Angiography (MRA) is challenging due to complex topology and thin vascular structures that are prone to fragmentation. Standard Convolutional Neural Networks (CNNs) often fail to capture these topological constraints, resulting in "broken vessel" artifacts. To address this, we propose the Anatomically Conditioned Recurrent Refinement U-Net (AC2RUNet). Our architecture decouples segmentation into two streams: a Static Stream that extracts invariant anatomical features and a lightweight Dynamic Stream that iteratively refines topological errors over time. We further introduce a dynamic curriculum learning strategy that transitions from high-recall geometric supervision to topology-aware constraints. Validated on the TopCoW dataset, AC2RUNet substantially reduces Hausdorff Distance (4.72 mm vs 9.17 mm) and Betti number errors (0.19 vs 0.40), improving topological connectivity over the nnU-Net baseline while maintaining comparable volumetric Dice.

03.
arXiv (CS.CL) 2026-06-12

A Unifying Lens on Reward Uncertainty in RLHF

Reinforcement learning from human feedback (RLHF) is bottlenecked by reward hacking, where the policy exploits errors in a proxy reward model (RM) and produces high RM scores without genuine quality gains. A natural mitigation is pessimism: lowering rewards in regions where the RM is uncertain. However, standard scalar RMs provide no principled notion of uncertainty. We argue that the right object is a distributional reward model $p(r\mid x,y)$. Under either a Bayesian inference or a KL-distributionally robust optimization (KL-DRO) lens, the KL-regularized RLHF objective admits a closed-form effective reward $\tilde r(x,y) = \pm\beta\log\mathbb{E}_p[e^{\pm r/\beta}]$. The pessimistic branch unifies the prior heuristics for RM ensemble aggregation: mean aggregation, worst-case optimization (WCO), and uncertainty-weighted optimization (UWO) all emerge as limits or truncations of this single expression. This also clarifies the implicit assumptions of each existing rule.

04.
arXiv (CS.CV) 2026-06-18

HandwritingAgent: Language-Driven Handwriting Synthesis in Scalable Vector Space

Teaching machines to emulate natural handwriting styles remains an open challenge, as it requires synthesizing stroke sequences that dynamically vary in shape, texture, pressure and script - not only across individuals, but also within a single person's handwriting. Attempts at this challenge have largely explored deep learning methods in both online and offline settings. However, these approaches are often constrained by style-specific architectural choices, heavy reliance on large datasets, high compute costs, and a lack of flexible control over writing styles through natural language. To this end, we introduce HandwritingAgent, a language-driven agent that can synthesize natural handwriting sequences directly in Scalable Vector Graphics (SVG) format with no need for style-specific training. The agent leverages a large reasoning model to geometrically analyse and autoregressively generate target handwritten glyphs as stroke sequences in a discrete grid canvas environment. Generation is conditioned on texts provided in either conversational or non-conversational mode, along with a reference handwriting-style image. Experiments on diverse handwriting tasks spanning imitation, recognition, multi-lingual handwriting synthesis, and generation of complex handwritten maths and science expressions indicate substantial improvement in performance, with HandwritingAgent matching or surpassing state-of-the-art generative handwriting models, while providing a more efficient, controllable, and generalizable synthesis method.

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

Physics-conforming Latent Twins

arXiv:2606.15053v1 Announce Type: new Abstract: Surrogate models are central to scientific machine learning, where they enable fast prediction, simulation, inference, and control for complex physical systems. For time-dependent problems, however, accurate interpolation of training trajectories is not sufficient: reliable surrogates should also respect the conservation laws, invariants, admissibility conditions, and dissipative structures that give those trajectories physical meaning. We introduce Physics-conforming Latent Twins, a framework for learning latent surrogate solution operators whose dynamics satisfy selected physical principles by design. The method builds on the Latent Twin formulation by jointly learning an encoder, a decoder, and a latent flow map between arbitrary time-indexed states, while constraining the latent dynamics to preserve or dissipate prescribed structural quantities. We develop a constraint-transfer viewpoint that connects physical structure in the original state space with compatible constraints in latent space, and prove structure-preservation bounds showing how latent enforcement improves control of physical defects after decoding. We also derive algebraic conditions for latent flow maps that preserve linear and quadratic invariants or enforce dissipative inequalities. Numerical experiments on representative ODE and PDE benchmarks demonstrate improved constraint satisfaction, structural fidelity, and qualitative long-time behavior while maintaining accurate surrogate prediction.

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

Atypical Decay Rates for Atypical Heights in Random Recursive Trees

arXiv:2604.20139v2 Announce Type: replace Abstract: We establish the large deviation probabilities for the height of random recursive trees, revealing polynomial upper-tail decay and stretched-exponential lower-tail decay. Remarkably, the lower tail features an atypical prefactor that grows to infinity more slowly than any $n$-fold iterated logarithm.

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

Inverted Dirac oscillator

arXiv:2606.15303v1 Announce Type: new Abstract: The Dirac oscillator is obtained from the Dirac Hamiltonian $H^{\mathrm{D}} = \left( c\vec{\alpha}\cdot \vec{p} + mc^{2}\beta \right)$ by modifying the momentum through a non-Hermitian substitution $\overrightarrow{p} \rightarrow \overrightarrow{p} \pm i\omega \beta \overrightarrow{q}$. Despite the non-Hermitian nature of this momentum operator, the full Hamiltonian remains Hermitian due to the presence of the Dirac matrix $\vec{\alpha}$. However, if one instead introduces a Hermitian modification of the form $\vec{p} \rightarrow \vec{p} \pm \omega \beta \overrightarrow{q}$, the resulting Hamiltonian is no longer Hermitian. In this case, the system corresponds to an inverted Dirac oscillator $H^{\mathrm{r}}$, where the potential becomes unbounded from below, the energy spectrum becomes continuous, and the eigenfunctions fail to be square-integrable, leading to normalization difficulties. We show that the Hamiltonian $H^{\mathrm{r}}$ is a pseudo-$\mathcal{PT}$-symmetric operator, and we introduce an unbounded, non-unitary transformation that establishes a connection between $H^{\mathrm{r}}$ and $H^{\mathrm{D}}$. The purpose of this work is to analyze this relativistic quantum system – known as the Dirac inverted oscillator – which, despite its various applications, admits an exact analytical solution

08.
arXiv (CS.LG) 2026-06-19

Data Bias Mitigation under Coverage Constraints & The Price of Fairness

arXiv:2606.20461v1 Announce Type: new Abstract: Machine learning models have been shown to exhibit discriminatory outcomes or degraded performance for individuals at the intersection of multiple sensitive attributes, such as race and gender. This stems in part from two interrelated challenges: the lack of principled measures for quantifying bias (potentially intersectional), and insufficient representation of intersectional subgroups in training data. We extend a recent bias mitigation framework to incorporate coverage constraints that enforce sufficient representation across groups, including intersectional subgroups. Since achieving exactly zero bias for all groups may not be data efficient (meaning it may require large amounts of data), our solution trades small approximation errors in bias for greater data efficiency while satisfying coverage constraints. We also formulate bias mitigation as an integer linear program that optimizes over all mitigation strategies, and characterize the price of fairness, the minimum data modification cost, as a function of fairness tolerance. This is essential both for legal compliance, where regulations may mandate specific fairness thresholds, and for data governance, enabling practitioners to make informed trade-offs between bias reduction and data modification (particularly, data purchasing) costs. We evaluate our techniques on publicly available datasets, demonstrating that bias mitigation via our framework preserves predictive accuracy across multiple classifiers, and that coverage constraints, while motivated by statistical considerations, are essential for preserving downstream ML performance.

09.
Nature (Science) 2026-06-09

A unicellular relative links aggregative multicellularity to animal origins

作者:

How animals evolved complex multicellularity from their unicellular ancestors remains unanswered. Unicellular relatives of animals exhibit simple multicellularity through clonal division, formation of multinucleate coenocytes, or aggregation. 1 Therefore, animal multicellularity may have evolved from one (or a combination) of these behaviours. Aggregation has classically been dismissed as a means to complex multicellularity. 2 However, aggregation occurs in many extant animal cells and has also been recently described in three close unicellular relatives of animals (the choanoflagellates Salpingoeca rosetta and Choanoeca flexa, and the filasterean Capsaspora owczarzaki). 3-5 It is unclear whether aggregation in these species is derived or ancestral, and its relevance for animal origins remains unknown. To fill this gap, we investigated whether an additional close unicellular relative of animals can undergo aggregation. We discovered that the marine free-living bacterivorous filasterean Ministeria vibrans 6 forms homogeneous aggregates with reproducible kinetics that have long-term stability, and that improved feeding and mating may be evolutionary drivers of this aggregation. Notably, we found that homologs of many animal multicellularity genes involved in cell adhesion, signalling, and transcriptional regulation were deployed during the aggregation process, indicating that they may have been used for aggregation in the unicellular ancestors of animals before being co-opted into animal multicellular development. Thus, our results imply that aggregative multicellularity was key to the development of the multicellular animal genetic toolkit.

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

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

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

11.
arXiv (quant-ph) 2026-06-12

SAT, MaxSAT, and SMT for QLDPC Distance Computation: A Large-Scale Empirical Study

arXiv:2606.12445v1 Announce Type: new Abstract: Exact distance computation for quantum LDPC (QLDPC) codes plays a central role in validating candidate fault-tolerant quantum-code constructions, yet the computational structure of this problem remains poorly understood. Despite substantial recent progress in QLDPC design, it remains unclear which algorithmic principles govern the practical scalability of exact distance computation and which classes of exact solvers are best suited to this task. To address these questions, we conduct a systematic study of SAT- and MaxSAT-based formulations for exact QLDPC distance computation across representative codes. We further compare these formulations against several established exact-distance approaches in order to better understand the algorithmic landscape of exact QLDPC distance computation. Our study challenges and refines several prevailing intuitions about exact QLDPC distance computation. First, despite the XOR-rich structure of QLDPC parity checks, practical scalability appears to be governed more by the handling of cardinality constraints and optimization bounds than by parity reasoning alone. Accordingly, XOR-aware reasoning does not provide a systematic advantage across our benchmark suite. Second, Brouwer-Zimmermann-style search, long regarded as the benchmark paradigm for exact distance computation in sparse classical codes, no longer maintains its traditional scalability advantage in the QLDPC setting. This finding challenges the expectation that techniques successful for sparse classical codes remain dominant for QLDPC codes. Third, substantial qualitative differences arise even among MaxSAT solvers themselves. Branch-and-bound MaxSAT significantly outperforms unsat-core-based MaxSAT on challenging benchmarks, demonstrating that solver architecture and optimization strategy play a decisive role in practical scalability.

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

Cross-Silo De-Anonymization Under Local Differential Privacy: Threat Model, Phase Transition, and Coordination Necessity

arXiv:2606.16763v1 Announce Type: cross Abstract: When a person's records appear in k independent data silos, each protected by (epsilon, delta)-differential privacy, standard composition yields a valid (k*epsilon, k*delta)-DP guarantee for the joint output. This worst-case bound, however, does not answer the concrete inference question: at what k can an adversary actually identify a target person? This paper develops the information-theoretic framework needed to answer that question. We introduce cross-silo person-level DP (XSP-DP), a Pufferfish-style privacy notion whose adjacency relation captures all records of a single person across all silos simultaneously, and verify that the standard basic composition bound carries over to this adjacency model. Within this framework we prove that de-anonymization undergoes a phase transition at k* = Theta(log n / epsilon^2) (population size n, per-silo RR parameter epsilon): a Fano lower bound shows any estimator fails for k > k*. An explicit XOR + randomized-response construction demonstrates information synergy: each silo's output is individually uninformative about the target, yet the joint mutual information is strictly positive. For non-coordinated binary randomized-response mechanisms, we prove that de-anonymization is inevitable once k exceeds the threshold, establishing that cross-silo coordination is necessary. These results provide a baseline threat model and Theta-level threshold for cross-silo inference attacks under local DP.

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

CONCORD: Asynchronous Sparse Aggregation for Device-Cloud RAG under Document Isolation

arXiv:2606.15179v1 Announce Type: new Abstract: Retrieval-augmented generation (RAG) has emerged as a pivotal technique for improving language models by incorporating external knowledge at inference time. As device-cloud collaborative inference makes it feasible to deploy small language models on edge devices, a new setting arises in which private documents remain on the device and public knowledge resides in the cloud. Privacy and policy constraints often forbid raw document exchange, creating a document-isolated dual-end RAG setting. However, existing methods rely on frequent remote synchronization and dense evidence transfer, limiting throughput under realistic latency and bandwidth conditions. To address this issue, we propose CONCORD, an asynchronous sparse aggregation framework for dual-end RAG under document isolation. CONCORD treats the cloud as an asynchronously arriving evidence source rather than a continuously synchronized co-generator. Specifically, we introduce waiting debt control to decide whether each decoding step should continue waiting for remote participation based on the observed return of waiting. We also design a certificate-guided minimal supplementation mechanism that requests only the remote evidence needed to determine the current greedy decision. Steps that consult the cloud preserve the same greedy token as dense dual-end aggregation, while the remaining steps commit locally without remote evidence. Experiments on Natural Questions and WikiText-2 show that CONCORD improves end-to-end throughput over baselines by $1.66\times$ and $2.15\times$, respectively, while reducing per-token communication by over two orders of magnitude and maintaining comparable answer quality and perplexity.

14.
arXiv (CS.AI) 2026-06-11

Noise-Aware Framework for Correcting Corrupted Labels

arXiv:2606.11695v1 Announce Type: cross Abstract: High-quality labeled data is essential for training reliable ML/DL models. However, real-world datasets often contain a considerable proportion of corrupted labels, which can severely degrade model performance. To address this problem, we propose CANOLA, a novel framework for correcting corrupted labels through noise-aware learning and iterative label refinement. CANOLA explicitly estimates the underlying noise distribution of the dataset and incorporates this information into the training of a noise-aware Deep Neural Network. By incorporating noise characteristics during learning, CANOLA enables the model to down-weight unreliable supervision signals and focus on trustworthy patterns, thereby improving robustness and generalization. Label correction is performed via cautious, iterative soft label refinement, in which model predictions are blended with observed labels to prevent premature or erroneous updates. This progressive refinement allows the dataset to be repaired in a stable and controlled manner. We evaluate CANOLA on six widely used datasets under realistic noisy labeling scenarios. Experimental results show that CANOLA consistently outperforms SOTA label correction methods, achieving relative improvements ranging from 19% to 52% in error reduction. Moreover, models trained on datasets corrected by CANOLA obtain substantial downstream performance gains. Even simple classifiers trained on CANOLA's corrected data can outperform complex model-centric approaches by margins of up to 67%.

15.
arXiv (CS.LG) 2026-06-19

Mask-Morph Graph U-Net: A Generalisable Mesh-Based Surrogate for Crashworthiness Field Prediction under Large Geometric Variation

arXiv:2605.15231v2 Announce Type: replace Abstract: Nonlinear finite element crash simulations are accurate but computationally expensive, limiting their use in iterative design optimisation. Machine-learning surrogate models based on graph neural networks (GNNs) offer a faster alternative. Message-passing GNNs are widely used for mesh simulation, and their shared node and edge update functions are relatively generalisable across varying graph structures. By contrast, non-shareable edge-specific aggregation layers can capture nonlinear relationships more accurately but usually require fixed graph connectivity, which limits generalisability. This paper presents Mask-Morph Graph U-Net (MMGUNet), a practical approach to addressing the limitation of hierarchical Graph U-Net architectures that use edge-specific downsampling and upsampling layers. Fixed coarse graph connectivity is required for edge-specific layers. To retain this while improving spatial correspondence, the proposed method morphs the coarsened graph hierarchy to each input mesh using feature-aligned barycentric parameterisation before constructing cross-graph edges. It further applies node masking during supervised pretraining, followed by parameter-efficient fine-tuning in which high-parameter edge-specific layers are frozen. The proposed approach is evaluated in in-distribution, out-of-distribution, and cross-component transfer settings using mean Euclidean distance and maximum intrusion percentage error. Results show that coarse-graph morphing improves test accuracy relative to a fixed-coarse-graph baseline, while masked supervised pretraining reduces the train-test discrepancy and improves data efficiency during transfer. The proposed model also achieves lower prediction error compared with external baselines. These results demonstrate a practical route toward reusable, data-efficient mesh-based surrogate modelling for crashworthiness design exploration.

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

Narrative Theory-Driven LLM Methods for Automatic Story Generation and Understanding: A Survey

Applications of narrative theories using large language models (LLMs) deliver promising methods in automatic story generation and understanding tasks. Our survey examines how natural language processing (NLP) research uses LLM methods to engage with diverse concepts from narrative studies. We use established distinctions from narratology to categorise ongoing efforts and discover the following: \redtext{(a) narrative texts come from diverse sources beyond just literature, (b) theoretical synthesis and validation are potential outcomes, (c) generation tasks lag behind understanding in several ways: theoretical application, post-training methods, exploring non-fiction narratives and addressing narrative levels beyond fabula and discourse.} For future directions, instead of the pursuit of a single, generalised benchmark for `narrative quality', we believe that progress can benefit from efforts that focus on the following: defining and improving theory-based metrics for individual narrative attributes; continue conducting large-scale, theory-driven literary/social/cultural analysis; generating narratives in situated contexts; and continuing experiments where outputs can be used to validate or refine narrative theories. This work provides a contextual foundation for more systematic and theoretically informed narrative research in NLP by providing an overview to ongoing research efforts and the broader narrative studies landscape.

17.
Nature (Science) 2026-06-09

How ice forms is a mystery — now scientists are cracking the case

Theories about how ice crystals grow in cooling liquids are wildly inaccurate when compared with experimental data, but studies are starting to illuminate the earliest moments in freezing. Theories about how ice crystals grow in cooling liquids are wildly inaccurate when compared with experimental data, but studies are starting to illuminate the earliest moments in freezing.

18.
arXiv (CS.LG) 2026-06-12

Analog Quantum Asynchronous Event-Based Graph Neural Network

arXiv:2606.11000v1 Announce Type: cross Abstract: Asynchronous, event-based graph neural networks (AEGNNs) have recently emerged as an efficient paradigm for processing the sparse and high-temporal-resolution data from event cameras. In this paper, we propose quantum analog AEGNNs (QA-AEGNNs), a novel framework to implement an AEGNN on a neutral-atom quantum computer. Neutral-atom quantum processors offer a programmable analog quantum computing platform based on controllable Rydberg-atom interactions. To this end, we map the streaming event data to an array of trapped neutral atoms, where each atom represents a graph node (event) and is positioned such that geometric proximity reflects the spatio-temporal neighborhood of events. The native Rydberg Hamiltonian of the quantum processor is programmed to mirror the message-passing computations of the AEGNN, with atomic qubit states serving as node feature embeddings and inter-atom interactions realizing graph edges. Furthermore, we propose a hybrid quantum-classical training scheme in which the analog Hamiltonian parameters (e.g., laser pulse amplitudes and detunings) are optimized using classical feedback to learn the quantum AEGNN model from data. Our approach leverages the continuous Hamiltonian dynamics and massive parallelism of neutral-atom quantum systems to natively execute event-based graph computations with potential accuracy improvements

19.
bioRxiv (Bioinfo) 2026-06-19

FeatureMSEA: Metabolic Feature-based Metabolite Set Enrichment Analysis

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

20.
bioRxiv (Bioinfo) 2026-06-18

Deciphering shared and divergent tissue architectures from cross-species spatial transcriptomics

作者:

The integration of spatial transcriptomics (ST) data across species is essential for cross-species and translational studies, but remains challenging due to molecular divergence and anatomical differences between organisms. We present STACAME, a graph attention autoencoder-based framework to decipher shared and divergent tissue architectures from cross-species ST data by explicitly modeling both orthologous and species-specific genes. STACAME aligns ST slices in a spatially aware manner, identifies homologous and species-specific domains, and enables a suite of downstream comparative analyses. We demonstrate its utility by integrating ST datasets from diverse tissues, including hippocampus, isocortex, embryo, breast, liver, and cerebellum, across multiple species such as human, macaque, marmoset, mouse, and zebrafish. STACAME supports cross-species spatial domain alignment, the detection of shared and divergent spatially variable genes, development alignment and comparison, and the 3D integration of tissue architecture. This flexible approach facilitates the translation of findings from model organisms to humans, providing a unified computational platform for cross-species spatial transcriptomics.

21.
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.

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

Reward Modeling for Multi-Agent Orchestration

Multi-Agent Systems (MAS) built on Large Language Models (LLMs) require effective orchestration to coordinate specialized agents, yet training such orchestrators is hindered by limited supervision and high computational cost. We propose Orchestration Reward Modeling (OrchRM), a self-supervised framework for evaluating orchestration quality without human annotations. OrchRM leverages intermediate artifacts from multi-agent executions to construct win-lose pairs for Bradley-Terry reward model training. Unlike existing MAS test-time scaling and orchestrator training frameworks that rely on costly sub-agent rollouts, OrchRM operates directly at the orchestration level, enabling efficient and high-performing reward-guided orchestrator training and MAS test-time scaling. OrchRM improves training efficiency by up to 10x in token usage while improving MAS test-time scaling performance by up to 8% in accuracy. These gains consistently transfer across multiple domains, including mathematical reasoning, web-based question answering, and multi-hop reasoning, demonstrating orchestration-level reward modeling as a scalable direction for robust multi-agent orchestration. Code will be available at https://github.com/Wang-ML-Lab/OrchRM.

23.
arXiv (CS.CL) 2026-06-19

Granularity-Regulated Adaptive Computational Efficiency for Optimal Verification in Test-Time Scaling

Test-time scaling (TTS) has emerged as a powerful paradigm for improving the reasoning performance of large language models (LLMs) by investing additional compute at inference time. A central component of TTS is the verifier, which selects or scores candidate solutions to guide the search process. While prior work has explored the benefit of verification, a fundamental question remains underexplored: what is the optimal granularity of verification under a given compute budget? Coarse-grained outcome reward models (ORMs) and fine-grained process reward models (PRMs) represent two extremes, yet neither alone achieves compute-optimality across all regimes. In this paper, we establish a unified theoretical framework, called GRACE (\underline{G}ranularity-\underline{R}egulated \underline{A}daptive \underline{C}omputational \underline{E}fficiency), that characterizes the optimal verification granularity as an explicit function of problem difficulty, verifier accuracy, and compute budget. We prove that there exists a phase transition: fine-grained verification dominates when either the compute budget is large or the problem is hard, whereas coarse-grained verification is preferred in the low-budget, easy-problem regime. Our theory unifies Best-of-$N$, beam search, and step-level MCTS within a single Pareto-optimality framework, and motivates an adaptive granularity strategy that provably achieves the compute-performance Pareto frontier. Empirical results on MATH-500, GSM8K, and AIME benchmarks corroborate all four theoretical claims, with our adaptive strategy outperforming fixed-granularity baselines by up to 3.1\% accuracy at matched compute.

24.
arXiv (CS.CL) 2026-06-18

Efficient Financial Language Understanding via Distillation with Synthetic Data

Large instruction-following models are powerful but costly to deploy, particularly in finance, where labelled data are limited by confidentiality and expert annotation cost. We present an efficient framework for financial sentiment analysis through distillation with synthetic data, transferring knowledge from a large instruction-tuned teacher to compact student models. The framework is designed for low-resource conditions, where a small set of real examples are collected and labelled by hand. The framework then clusters the examples and uses the clusters to select seeds for generating synthetic examples via structured few-shot prompting. Experiments show that clustering-based seed selection yields more representative synthetic data than random sampling, enabling compact models to achieve strong performance with minimal supervision. Notably, on a more complex and noisy text domain, the compact model trained on the complete synthetic-seed corpus even outperforms the teacher model, while remaining competitive on formal text. The framework provides a practical route toward resource-efficient domain adaptation in financial NLP with minimal human labelling effort.

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

On Injectivity of Phase Retrieval

作者:

arXiv:2606.17922v1 Announce Type: cross Abstract: In this short note, we prove that if $A \in \mathbb C^{N \times M}$ with $N=4M-5$ has i.i.d.\ standard complex Gaussian entries, then the probability that the phase retrieval map generated by $A$ is not injective is positive. This proves Part (1) of a conjecture of Cynthia Vinzant, which was later restated by Afonso S. Bandeira in [BDL+26]. The main result of this paper was obtained using generative AI, in particular the Rethlas system.