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01.
arXiv (quant-ph) 2026-06-17

Cavity-enhanced superconducting response in an underdoped cuprate

arXiv:2606.18084v1 Announce Type: cross Abstract: Superconductors carry electrical current without resistance when paired electrons condense into a coherent macroscopic quantum state. In underdoped cuprates, evidence suggests that pairing-related correlations and superconducting fluctuations can survive above the temperature at which global coherence is lost, pointing to phase fluctuations as a key limitation on superconductivity in this regime. Motivated by recent demonstrations of cavity-modified collective states in quantum materials, we investigate whether superconducting coherence can be stabilized by engineering the electromagnetic environment of the superconductor. We study an underdoped YBa$_2$Cu$_3$O$_{7-\delta}$ thin film in a tunable terahertz cavity formed with a semi-transparent gold mirror. From temperature-dependent terahertz transmission measurements, we find that the cavity enhances the superconducting response below the critical temperature, with an increase of the inferred superfluid weight. The effect becomes more pronounced at smaller cavity lengths and is accompanied by an upward shift of the superconducting onset temperature. Calculations based on a cavity-coupled model for phase-fluctuating superconductors capture these trends and support an interpretation in terms of cavity-enhanced phase stiffness. These results showcase the potential of cavity engineering for designing emergent functionalities in correlated systems.

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

Accelerated Convex Optimization via Hamiltonian Dynamics with Deterministic Integration Time

arXiv:2606.17260v1 Announce Type: cross Abstract: We develop Hamiltonian dynamics-based algorithms for smooth convex optimization that achieve accelerated rates of convergence. By exploiting contraction of averaged Hamiltonian flow trajectories rather than requiring contraction at trajectory endpoints, we show that Hamiltonian dynamics-based optimization methods admit deterministic and accelerated convergence guarantees, extending prior work that is limited to quadratic objectives or holds only in expectation. We analyze an idealized continuous-time algorithm and derive practical discrete-time implementations with optimal first-order complexity, thereby establishing Hamiltonian dynamics as a useful algorithmic primitive for deterministic accelerated convex optimization.

03.
arXiv (CS.CV) 2026-06-11

What Semantics Survive the Connector? Diagnosing VLM-to-DiT Alignment in Video Editing

Flow matching based video generative models have been increasingly relying on prepended Vision-Language Models (VLMs) to handle complex, instruction-based video editing. The prevailing assumption underlying this paradigm is that a connector module can seamlessly align the VLM's rich multi-modal reasoning with the original text embedding space of DiTs. However, we hypothesize that this alignment acts as a severe semantic bottleneck, degrading fine-grained structural variables. Verifying this is challenging, as end-to-end evaluations conflate alignment failures with generation errors, and natural datasets lack disentangled annotations. To rigorously investigate this, we propose a controlled data processing pipeline based on video composition that results in TRACE-Edit, a diagnostic dataset focusing on relation-based editing. Leveraging this dataset, we propose a comprehensive diagnostic protocol to analyze two important designs of meta-query and connector in the existing video editing models. Systematic evaluation of four representative model cases reveals that fine-grained structural semantics can be severely degraded during alignment. Our findings overturn the assumption of lossless semantic transfer, identifying the VLM-to-DiT alignment as a major bottleneck and providing a new diagnostic foundation for future multi-modal alignment architectures.

04.
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.

05.
arXiv (math.PR) 2026-06-11

Mean-field theory via dissociated arrays for particle systems interacting through noisy weights

arXiv:2606.12135v1 Announce Type: new Abstract: We study a mean-field limit for a $N$-particle system in which each particle follows a diffusion and interacts with other particles through a weight on each directed edge. Each weight evolves according to its own nonlinear SDE driven by a Brownian motion, with coefficients involving the states of the two endpoint particles of the edge. The initial vertex and edge variables are assumed to have a dissociated Aldous–Hoover form. We construct the limiting nonlinear SDE by averaging the interaction over an independent neighbor and an edge input, prove its well-posedness, and show that the dissociated vertex-edge structure is propagated by the dynamics. This propagation property is an analogue of propagation of chaos in the case where the weight of each edge may remain correlated with the states of the two endpoint particles. Under either a bounded-observable assumption or a sub-Gaussian edge-input condition, the finite system converges to this limit through quantitative coupling estimates for a typical particle and a typical edge. We also prove the convergence of the empirical measure of particle's state pairs and their interaction weights.

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

Structured Cognitive Loop for Behavioral Intelligence in Large Language Model Agents (Extended Revision: From Behavioral Architecture to Epistemic Accountability)

作者:

arXiv:2510.05107v5 Announce Type: replace Abstract: The central challenge for AI agents is not only performance but accountability. Agents that act through opaque prompt sequences may produce correct outputs, but they provide little basis for verifying why an action was permitted, where an error occurred, or how responsibility should be assigned. This paper presents the Structured Cognitive Loop as an architecture for accountable behavior in large language model agents. SCL separates cognition, memory, control, and action into distinct modules. The language model proposes. External memory preserves verified state. A lightweight controller checks preconditions, prevents redundant actions, and authorizes execution before tools are used. We evaluate SCL against ReAct and common LangChain agent variants across travel planning, conditional email drafting, and constraint guided image generation. Across 360 episodes, SCL achieves 86.3 percent task success compared with 70.5 to 76.8 percent for prompt based baselines. It also improves goal fidelity, reduces redundant tool calls, increases reuse of intermediate state, and lowers unsupported assertions. This extended revision situates SCL within a broader architecture of epistemic accountability. Subsequent extensions integrate context aware Human in the Loop control, Pool Gated Retrieval, and the Horizon Warrant Commitment framework. Together these components define an agent architecture in which the model proposes, structure decides, evidence is warranted before use, and human judgment is embedded in the trace rather than imposed after the fact. The result is a foundation for AI agents whose decisions are not only effective but also authorized, inspectable, and accountable.

07.
arXiv (CS.AI) 2026-06-17

DRFLOW: A Deep Research Benchmark for Personalized Workflow Prediction

arXiv:2606.18191v1 Announce Type: new Abstract: Deep research (DR) systems are increasingly used for complex information-seeking tasks, but existing works mainly focus on generating reports and summaries. In contrast, many enterprise tasks instead require an agent to identify concrete workflows which is a sequence of action-steps. For example, rather than summarizing budgeting policies, an agent should be able to determine the steps needed to answer a question such as: "How do I request new headcount given a fixed budget?". Therefore, we introduce DRFLOW, a benchmark for evaluating personalized workflows predicted by agents from heterogeneous sources. Each task requires the agent to identify relevant evidence from scattered sources, then use that evidence to predict the correct action-step sequence for the user's task. DRFLOW contains 100 tasks across five domains, with 1,246 reference workflow steps grounded in more than 3,900 sources. We define seven diagnostic metrics covering factual grounding, step recovery, structural ordering, condition resolution, and personalization. We further present DRFLOW-Agent (DRFA), a workflow-oriented reference agent to predict personalized workflow. We show that although DRFA improves over strong baseline agents (upto 10.02% average F1 score), there is substantial room for improvement remains across these workflow metrics, indicating that predicting complete and correct personalized workflows remains a challenging frontier for deep research.

08.
Nature (Science) 2026-06-18

Daily briefing: The proteins that protect us from deadly mutations

作者:

Proteins that ‘buffer’ the effects of mutations could help to treat diseases such as cancers. Plus, goats can follow human voices and the battle over a key ocean observatory project in the United States. Proteins that ‘buffer’ the effects of mutations could help to treat diseases such as cancers. Plus, goats can follow human voices and the battle over a key ocean observatory project in the United States.

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

The Distributed Detectability Band Against Marginal-Preserving Attacks

arXiv:2606.10456v2 Announce Type: replace-cross Abstract: AI-control monitors score individual agent actions to detect misbehavior, but real harm can be distributed across many benign-looking steps, each individually below any per-step alarm. We construct a marginal-preserving, correlation-encoded distributed-sabotage attack using a Gaussian-copula AR(1) construction: the per-step monitor-score marginal is held exactly equal to benign, so mean, max, top-k tail, and threshold monitors (Monitor A) are defeated by construction, while harm is encoded in the temporal correlation structure. We sequence the paper around three reviewer-mandated gates. (1) Realizability gate: the stealthy attack achieves KS-distance to benign of 0.013 (effectively zero) at all tested harm levels up to 3.0, confirming that harm is fully decoupled from the per-step marginal and realizability is not harm-limited. (2) Monitor-A-vs-B reconciliation: we show formally that the attack, built against Monitor A's score marginal, remains marginal-preserving under a different-score Monitor B (the correlation/sequence family: CUSUM, SPRT, HMM-LR, runs test, autocorrelation, windowed logistic), and scope worst-case claims to score functions that admit a temporal signature. (3) Non-empty detectability band: Monitor A achieves AUC 0.52 (chance); Monitor B spans AUC 0.79-0.97 at the same 1% FPR target, and as harm is amortized over more steps Monitor A collapses to chance while Monitor B holds at AUC ~0.95. These results demonstrate a non-empty detectability band and characterize the sub-threshold sabotage frontier: distribution-shape monitors fail by construction; temporal-correlation monitors can detect but are not trivially optimal.

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

Prototype-Based Semantic Consistency Alignment for Domain Adaptive Retrieval

arXiv:2512.04524v4 Announce Type: replace-cross Abstract: Domain adaptive retrieval aims to transfer knowledge from a labeled source domain to an unlabeled target domain, enabling effective retrieval while mitigating domain discrepancies. However, existing methods encounter several fundamental limitations: 1) neglecting class-level semantic alignment and excessively pursuing pair-wise sample alignment; 2) lacking either pseudo-label reliability consideration or geometric guidance for assessing label correctness; 3) directly quantizing original features affected by domain shift, undermining the quality of learned hash codes. In view of these limitations, we propose Prototype-Based Semantic Consistency Alignment (PSCA), a two-stage framework for effective domain adaptive retrieval. In the first stage, a set of orthogonal prototypes directly establishes class-level semantic connections, maximizing inter-class separability while gathering intra-class samples. During the prototype learning, geometric proximity provides a reliability indicator for semantic consistency alignment through adaptive weighting of pseudo-label confidences. The resulting membership matrix and prototypes facilitate feature reconstruction, ensuring quantization on reconstructed rather than original features, thereby improving subsequent hash coding quality and seamlessly connecting both stages. In the second stage, domain-specific quantization functions process the reconstructed features under mutual approximation constraints, generating unified binary hash codes across domains. Extensive experiments validate PSCA's superior performance across multiple datasets.

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

Tight Bounds for Logistic Regression with Large Stepsize Gradient Descent in Low Dimension

arXiv:2602.12471v2 Announce Type: replace Abstract: We consider the optimization problem of minimizing the logistic loss with gradient descent to train a linear model for binary classification with separable data. With a budget of $T$ iterations, it was recently shown that an accelerated $1/T^2$ rate is possible by choosing a large stepsize $\eta = \Theta(\gamma^2 T)$ (where $\gamma$ is the dataset's margin) despite the resulting non-monotonicity of the loss. In this paper, we provide a tighter analysis of gradient descent for this problem when the data is two-dimensional: we show that GD with a sufficiently large learning rate $\eta$ finds a point with loss smaller than $\mathcal{O}(1/(\eta \gamma^2 T))$, as long as $T \geq \Omega(n/\gamma + 1/\gamma^2)$, where $n$ is the dataset size. Our improved rate comes from a tighter bound on the time $\tau$ that it takes for GD to transition from unstable (non-monotonic loss) to stable (monotonic loss), via a fine-grained analysis of the oscillatory dynamics of GD in the subspace orthogonal to the max-margin classifier. We also provide a lower bound of $\tau$ matching our upper bound up to logarithmic factors, showing that our analysis is tight.

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

Think-at-Hard: Selective Latent Iterations to Improve Reasoning Language Models

Improving the reasoning abilities of Large Language Models (LLMs), especially under parameter constraints, is crucial for real-world applications. Looped transformers address this by performing multiple latent iterations to refine each token beyond a single forward pass. However, we identify a latent overthinking phenomenon: most token predictions are already correct after the first pass, but are sometimes revised into errors in later iterations. We ask whether selectively skipping latent iterations can improve accuracy, and reveal significant potential with an oracle iteration policy that boosts performance by up to 7.3%. Motivated by this, we propose Think-at-Hard (TaH), a looped transformer optimized for selective iteration. TaH employs a lightweight neural decider to trigger latent iteration, only at tokens likely to be incorrect after the standard forward pass. During latent iterations, depth-aware Low-Rank Adaptation (LoRA) modules shift the objective from general next-token prediction to focused hard-token refinement. A duo-causal attention mechanism extends attention from the token sequence dimension to an additional iteration depth dimension, enabling cross-iteration information flow with full sequential parallelism. Experiments on nine benchmarks show consistent gains across math, QA, and coding tasks. With identical parameter counts, TaH outperforms always-iterate baselines by 3.8-4.4% while skipping iterations on 93% of tokens, and exceeds single-iteration Qwen3 baselines by 3.0-3.8%. When allowing

13.
medRxiv (Medicine) 2026-06-15

Poly-Social Risk for Hypertension Among Black and Latina Women

Background: Hypertension is a leading modifiable cardiovascular risk factor prominently influenced by health-related social needs (HRSN). Whether detailed information on HRSN can improve identification of hypertension among minoritized women is unknown. Methods: Black and Latina women aged 18-65 years completed the Centers for Medicare and Medicaid Services Accountable Health Communities Screening Tool, assessing 13 HRSN domains. Hypertension was ascertained by a validated EHR-based algorithm or self-report of hypertension. Logistic regression tested associations of HRSN with hypertension. LASSO regression with 10-fold cross-validation was used to derive a poly-social risk score in the training set (random 70%) and tested in the validation set (30%) against a sociodemographic model (age, race, income, education). Results: Among 1302 participants (mean [SD] age 40.1 [11.3] years, 70.4% Black, 44.3% Latina), higher cumulative burden of HRSN was associated with increased odds of hypertension (adjusted odds ratio [aOR] for each additional domain of HRSN: 1.07 [95% CI 1.01-1.14], P=0.02). Food insecurity (aOR 2.30 [1.37-3.87], P= 0.002), lapse in utilities (aOR 1.44 [1.04-1.96], P=0.02), poor concentration (aOR 1.57 [1.13-2.17], P=0.007), and social isolation (aOR 1.77 [1.14-2.73], P=0.01) were associated with hypertension. In the validation set, the poly-social risk score did not improve discrimination for hypertension vs. the sociodemographic model (AUC 0.76 [95% CI 0.71-0.81] vs. AUC 0.80 [0.75-0.85]). Conclusion: In this cross-sectional analysis of Black and Latina women, greater cumulative social disadvantage was associated with hypertension. While inclusion of HRSN did not improve hypertension prediction beyond conventional sociodemographic indices, findings may inform targeted interventions among minorities at cardiometabolic risk.

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

AerialClaw: An Open-Source Framework for LLM-Driven Autonomous Aerial Agents

Unmanned aerial vehicles (UAVs) are increasingly used in inspection, search and rescue, environmental monitoring, and emergency response. However, most UAV applications still rely on pre-defined command sequences or task-specific pipelines, where developers manually connect perception, planning, flight control, simulation, logging, and safety modules. This limits the flexibility, reproducibility, and extensibility of autonomous aerial systems. This paper presents AerialClaw, an open-source software framework that enables UAVs to operate as decision-making aerial agents rather than merely command-following platforms. Given a natural-language mission, AerialClaw allows an LLM-based agent to understand the task, maintain context, invoke executable aerial skills, observe perception and runtime feedback, and iteratively update its decisions in a closed loop. The framework adopts a modular brain-skill-runtime architecture, combining hard skills for atomic UAV operations, Markdown-based soft skills for reusable task strategies, document-driven agent state and capability boundaries, memory-driven reflection, safety-oriented runtime validation, and platform-agnostic execution adapters. AerialClaw supports lightweight mock execution, PX4 SITL with Gazebo, and AirSim-based simulation, together with a web console, pluggable model backends, example missions, simulation assets, and staged deployment scripts. By combining standardized aerial skills, document-driven agent state, memory, and closed-loop LLM decision-making, AerialClaw provides a reproducible and extensible open-source framework for building UAV systems that can interpret missions, make decisions, execute skills, and adapt their behavior from feedback.

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

Collision models for open quantum systems coupled to finite environments

arXiv:2606.14163v1 Announce Type: new Abstract: We study a system qubit repeatedly interacting with the same environmental qubit, with a reservoir acting on the environment between collisions via a completely positive, trace-preserving map. We show that complete suppression of system–environment correlations uniquely requires a full environmental reset, recovering a semi group dynamics with a time-independent Gorini–Kossakowski–Sudarshan–Lindblad generator, whereas a partial reset yields a continuous transition between Markovian and non-Markovian regimes governed by a single dimensionless relaxation parameter. For a resonant excitation-exchange interaction, we obtain exact closed-form expressions for the Bloch-vector dynamics for both a generalized depolarizing channel and a generalized amplitude-damping channel acting as the reservoir-induced map. Using the Breuer–Laine–Piilo measure and a Choi-matrix CP-divisibility witness, we identify three distinct dynamical regimes across the parameter space: CP-divisible Markovian dynamics, CP-indivisible but P-divisible dynamics, and non-P-divisible non-Markovian dynamics. The boundaries between these regimes, and the structural differences between uniform and anisotropic environmental relaxation, are characterized numerically.

16.
bioRxiv (Bioinfo) 2026-06-18

Population-associated molecular variation in histologically normal breast tissue is context-dependent and associated with distinct transcriptional states

Population-associated molecular variation in breast tissue may contribute to differences in tissue biology and disease susceptibility, yet the extent to which such variation is shaped by underlying tissue states remains unclear. Here, we performed RNA-seq and lipidomic profiling of histologically normal breast tissue samples from African American (AA) and Caucasian White (CW) individuals, followed by conceptual integration of the resulting transcriptomic and lipidomic patterns. Unsupervised analysis revealed two distinct baseline transcriptional states (G1 and G2) that defined the primary axis of molecular variation across the cohort and corresponded to epithelial-enriched (G1) and vascular-enriched (G2) tissue contexts as determined by cell-type deconvolution. Global comparisons between AA and CW samples showed minimal transcriptomic differences, with only a single gene reaching significance after multiple testing correction. However, when stratified by baseline tissue state, 191 genes were differentially expressed within G1, with coordinated upregulation of extracellular matrix organization and proliferative/cytoskeletal processes in AA samples. These patterns were consistently supported across multiple enrichment approaches. No comparable population-associated differences were observed within G2. Lipidomic analyses showed partial but non-significant trends consistent with transcriptomic structure, suggesting that lipid variation provides complementary but limited support for baseline molecular differences, likely reflecting constraints of bulk tissue composition. Together, these findings suggest that population-associated molecular differences in normal breast tissue are context-dependent and emerge within specific baseline transcriptional states, where distinct biological programs can coexist and be differentially modulated. These findings highlight the importance of tissue heterogeneity in shaping molecular variation and its potential relevance to disease-associated tissue states.

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

Self-Supervised Learning of Iterative Solvers for Constrained Optimization

arXiv:2409.08066v3 Announce Type: replace Abstract: The real-time solution of parametric optimization problems is critical for applications that demand high accuracy under tight real-time constraints, such as model predictive control. To this end, this work presents a learning-based iterative solver for constrained optimization, comprising a neural network predictor that generates initial primal-dual solution estimates, followed by a learned iterative solver that refines these estimates to reach high accuracy. We introduce a novel loss function based on Karush-Kuhn-Tucker (KKT) optimality conditions, enabling fully self-supervised training without pre-solved optimizer solutions. Theoretical guarantees ensure that the training loss function attains minima exclusively at KKT points. A convexification procedure enables application to nonconvex problems while preserving these guarantees. Experiments on two nonconvex case studies demonstrate speedups of up to one order of magnitude compared to state-of-the-art solvers such as IPOPT, while achieving orders of magnitude higher accuracy than competing learning-based approaches.

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

Orchestrated Reality: From Role-Play to Living, Playable Game Worlds – LLM-Driven World Simulation as a Parameterized-Action POMDP

arXiv:2606.16014v1 Announce Type: cross Abstract: Many games rely on storytelling combined with systems that track levelling, NPC behaviour, and consequence simulation; bridging tightly-authored narrative with deeply-simulated worlds – most acute in sandbox and open-world settings – has been prohibitively expensive. LLM-driven worlds open a new path: a single harness can coordinate numerical state, narrative voice, storytelling pacing, and rule logic together. Realising this requires the LLM system to sustain a persistent world (who is where, what has just happened, what is currently true), which today's deployed systems do not: the narrative voice asserts state in free prose without any validated representation, so a fully autonomous game engine remains infeasible. We treat this as an architectural choice, not a limitation of language models, and report work in progress on a framework – orchestrated reality – that makes the world a canonical object owned by a singleton orchestration agent analogous to the tabletop-RPG Game Master (GM). We formalise an LLM-driven game world for a human player as a Parameterized-Action POMDP: state is a tree of canonical JSON entities, actions decompose as $a=(k, x_k)$ (a discrete intent kind plus structured JSON parameters), the agent observes only a narrative projection $o=O(s)$ of state, and the transition kernel $F$ is an LLM-driven Plan-Diff-Validate-Apply (PDVA) pipeline that commits schema-validated, content-hashed JSON deltas. We give the formal model, a JSON-state example, a worked single-turn example, and a catalogue of 15 illustrative incidents drawn from a real deployment showing the framework in action. Empirical validation through a planned human player study – together with multi-NPC concurrent agency and deployment as an RL environment – is situated as future work.

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

FoleyGenEx: Unified Video-to-Audio Generation with Multi-Modal Control, Temporal Alignment, and Semantic Precision

We present FoleyGenEx, a unified video-to-audio (VTA) framework integrating multi-modal control, frame-level temporal alignment, and fine-grained semantics, enabling synchronized, versatile audio synthesis for diverse tasks. Existing VTA methods either have multi-modal control but weak temporal alignment or strong alignment but lack reference audio conditioning and semantic precision. FoleyGenEx fills this gap via three core innovations: a conditional injection mechanism for audio-controlled VTA and Foley extension, a multi-modal dynamic masking strategy preserving training synchronization, and an adverb-based data augmentation algorithm leveraging signal processing and large language models to enhance textual supervision with nuanced semantics. Experiments on AudioCaps, VGGSound, and Greatest Hits demonstrate its competitive controllable VTA performance against existing methods. Demo samples are available at https://foleygenex.github.io/FoleyGenEx.

20.
arXiv (CS.AI) 2026-06-12

PhononBench:A Large-Scale Phonon-Based Benchmark for Dynamical Stability in Crystal Generation

arXiv:2512.21227v3 Announce Type: replace-cross Abstract: In recent years, generative artificial intelligence has made significant advances in the design of crystalline materials, giving rise to approaches based on graph neural networks, diffusion models, and large language models. Existing evaluations commonly follow the stability-uniqueness-novelty (S.U.N.) framework, where stability is primarily assessed using thermodynamic criteria, which do not fully capture the dynamical stability essential for a material's practical existence. Dynamical stability is a key determinant of whether a material can be synthesized and persist, with phonon spectrum calculations serving as the standard for its evaluation. However, the high computational cost of such calculations has prevented large-scale assessment of dynamical stability in generated crystals. In this work, we introduce PhononBench, the first large-scale benchmark for dynamical stability in AI-generated crystals. Leveraging the recently developed MatterSim interatomic potential, which achieves density-functional-theory (DFT)-level accuracy in phonon predictions across more than 10,000 materials, PhononBench enables efficient phonon calculations and dynamical-stability analysis for 133,838 crystal structures generated by 7 leading crystal generation models. PhononBench reveals a widespread limitation of current generative models: unless otherwise specified, all reported dynamical-stability metrics are evaluated at a phonon-frequency threshold of -0.1 THz, with the average dynamical-stability rate across all generated structures being only 32.15%, and the top-performing model, MatterGen, reaching just 45.05%.In addition, we identify 32,995 crystal structures that are phonon-stable across the entire Brillouin zone under a strict threshold of -0.001 THz. In addition, a web-based service is accessible at http://phononbench.cn/, enabling minute-level ultra-fast phonon predictions.

21.
Nature (Science) 2026-06-23

Europe must seize the moment to lead on free and open science

作者: 未知作者

An under-appreciated research powerhouse, Europe has a responsibility to champion democratic science that is accessible to all the world’s research talent. An under-appreciated research powerhouse, Europe has a responsibility to champion democratic science that is accessible to all the world’s research talent.

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

FORGE: Foundational Optimization Representations from Graph Embeddings

arXiv:2508.20330v5 Announce Type: replace Abstract: Combinatorial optimization problems are ubiquitous in science and engineering. Still, learning-based approaches to accelerate combinatorial optimization often require solving a large number of difficult instances to collect training data, incurring significant computational cost. Existing learning-based methods require training dedicated models for each problem distribution, for each downstream task, severely limiting their scalability and generalization. We introduce Forge: Foundational Optimization Representations from Graph Embeddings, a framework that pre-trains a vector-quantized graph autoencoder on a large, diverse collection of mixed-integer programming (MIP) instances in an unsupervised manner, without relying on optimization solvers or optimal solutions. Vector quantization produces discrete code assignments that serve as a vocabulary for representing optimization instances. We evaluate Forge in both unsupervised and supervised settings. In the unsupervised setting, Forge embeddings effectively cluster unseen instances across problem domains and sizes. In the supervised setting, we fine-tune Forge embeddings and show that a single pre-trained model helps predicting both the integrality gap for cut-generation and variable hints for search guidance across multiple problem and size distributions. In both tasks, we improve the performance of a commercial optimization solver and outperform state-of-the-art learning-based methods. Finally, we open-source our training code, pre-trained Forge weights, and embeddings for multiple MIP distributions to foster further research in representation learning for optimization problems https://skadio.github.io/forge/

23.
arXiv (quant-ph) 2026-06-17

Split-Head Quantum Generative Adversarial Network for Crystalline Material Discovery

arXiv:2606.17852v1 Announce Type: new Abstract: The discovery of novel crystalline materials is a critical challenge in computational materials science, often limited by the spatial representation limitations and mode collapse typical of classical generative models. Traditionally, developing Quantum GANs for continuous 3D space is hindered by the limited capacity of near-term hardware. To overcome this, we adapt a physics-informed "split-head" architecture right from the quantum trunk to explicitly decouple macroscopic lattice bounds from microscopic atomic coordinates, significantly maximizing resource efficiency. This study disentangles the contributions of quantum circuits from these architectural priors by evaluating a Split-Head Quantum Generative Adversarial Network against an architecture-matched classical ablation model. Evaluated on the highly constrained Mg-Mn-O system, the results reveal a highly nuanced performance dichotomy between the advanced models. The architecture-matched classical ablation model demonstrated superior thermodynamic precision. Conversely, the integration of quantum circuits in the SH-QGAN drove unparalleled structural breadth and latent space exploration, more than doubling the ablation's geometric validity and successfully generating novel, metastable candidates converging on the Mg2MnO4 stoichiometry. These findings clarify that while architectural separation of cell and atom generation drives strict thermodynamic precision, quantum feature mapping independently provides the spatial diversity necessary to overcome mode collapse. Both mechanisms offer distinct, complementary enhancements for the generative discovery of advanced materials.

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

A Stabilized Path-Space Approach to Diffusion-Based Posterior Sampling

arXiv:2606.12710v1 Announce Type: new Abstract: Diffusion models provide expressive data-driven priors for Bayesian inverse problems, but many diffusion posterior samplers rely on heuristic guidance approximations that can fail for nonlinear operators and multimodal posteriors. In this work, we develop a stabilized path-space framework for diffusion-based posterior sampling. Starting from a base diffusion process whose terminal marginal represents the prior, we define a likelihood-weighted target measure on trajectories and cast posterior sampling as learning a controlled stochastic process whose path measure matches this target. This formulation connects diffusion posterior sampling to stochastic optimal control while preserving the Bayesian structure needed for uncertainty quantification. We introduce a time reparameterization that makes the path-space control problem well posed by removing the bias induced by the unknown initial value function, without auxiliary training. We then learn the control via a trust-region path-space optimization method with log-variance objectives. The path-space perspective also unifies our learned control approach with existing guidance-based samplers, quantifies the sampling error induced by approximate controls, and yields importance sampling corrections for asymptotically exact posterior expectations. We evaluate the proposed framework on a suite of benchmark inverse problems with analytically characterized or high-quality reference posteriors, enabling principled assessment of sampling accuracy and uncertainty quantification. These experiments provide insight into the behavior of diffusion-based posterior samplers and demonstrate improved accuracy and robustness over leading approaches.

25.
arXiv (CS.CL) 2026-06-19

AgentFinVQA: A Deployable Multi-Agent Pipeline for Auditable Financial Chart QA

Financial chart question answering in regulated settings demands more than accuracy: practitioners must know which answers to trust before acting on them, and many institutions cannot send client data to external model providers. Yet existing chart-QA agents are accuracy-focused and opaque, and most assume proprietary API access; to our knowledge, none combines auditability with on-premise deployability without significant accuracy compromise. We present AgentFinVQA, a multi-agent pipeline that decomposes each query into planning, OCR, legend grounding, visual inspection, and verification, recording every step in a traceable Model Evaluation Packet (MEP) per sample. On FinMME, AgentFinVQA improves $+7.68$ pp over a primary-backbone matched zero-shot baseline with a proprietary backbone (Gemini-3 Flash; 71.24% vs. 63.56%, McNemar $p \approx 1.1 \times 10^{-16}$), and $+4.84$ pp with open-weights Qwen3.6-27B-FP8 served locally. The verifier's verdict also serves as a useful confidence signal (68.2% vs. 55.6% exact accuracy on confirmed vs. revised answers), enabling human-in-the-loop review routing. Error analysis shows that question misunderstanding, legend confusion and extraction error account for nearly two-thirds of failures and are the categories least detected by the verifier, identifying clear directions for future work. Together these results show that auditable, on-premise financial chart QA is practical and that the open-weights system keeps most of the accuracy gains while enabling full data residency. We release our code to support reproducible evaluation.