Academic Intelligence · Curated Daily

探索全球前沿学术脉络

AcademicHub 汇聚顶级期刊与预印本平台的实时文献。定制您的专属科研雷达,利用大语言模型自动生成交叉领域文献分析简报。

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

Quantum mechanics in configuration space in context

arXiv:2606.17622v1 Announce Type: new Abstract: To enhance the way in which wave-particle duality is implemented in the modelling of quantum mechanical systems, Bukhari et al. [New J. Phys. 27, 084501 (2025)] recently introduced an alternative approach to quantum mechanics, namely quantum mechanics in configuration space. This formalism is based on a physically motivated quantisation of Newtonian mechanics and promotes the classical position-velocity states (x,v) to pairwise distinguishable quantum states. The resulting |x,v> states form the basis of the Hilbert space of individual quantum mechanical particles and evolve along classical trajectories. In this paper, we consider the modelling of a mechanical particle in free space and put quantum mechanics in configuration space into context. It is shown that this formalism increases the continuity between quantum and classical mechanics by avoiding a conceptual inconsistency associated with the definition of momentum in canonical quantisation. In addition, we emphasise that standard quantum mechanics and quantum mechanics in configuration space are based on two distinct formulations of classical mechanics.

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

SING: Synthetic Intention Graph for Scalable Active Tool Discovery in LLM Agents

Large language model (LLM) agents increasingly rely on agent harnesses that manage context, tools, and multi-turn execution, making tools a central interface for acting in realistic digital environments. As harness-connected tool ecosystems expand to hundreds or thousands of APIs, services, and task-specific skills, exhaustive tool schema injection becomes costly and imposes a closed-world assumption that limits agents to a predefined static inventory. Retrieval-augmented tool selection offers a natural alternative, but existing one-shot retrieval methods often fail to align isolated tool descriptions with the agent's true task intention, especially in long-horizon tasks where required capabilities emerge through decomposition, observations, and newly induced subgoals. We propose SING, an intention-aware active tool discovery framework that builds an intention-tool graph linking user intentions, tool capabilities, and tool collaboration patterns, and dynamically retrieves tools according to evolving task states. Using a unified corpus of 7,471 tools, we evaluate SING on three real-world tool-use benchmarks. SING improves Global Recall@5 by up to 59.8% and downstream success rate by up to 28.9% over baselines, while reducing full-corpus tool-schema exposure by 99.8%, demonstrating that intention-aware graph structure enables more accurate and context-efficient tool discovery in large-scale agentic ecosystems.

03.
arXiv (CS.CV) 2026-06-18

Generalized Kullback-Leibler Divergence Loss

In this paper, we delve deeper into the Kullback-Leibler (KL) Divergence loss and mathematically prove that it is equivalent to the Decoupled Kullback-Leibler (DKL) Divergence loss that consists of (1) a weighted Mean Square Error (wMSE) loss and (2) a Cross-Entropy loss incorporating soft labels. Thanks to the decoupled structure of DKL loss, we have identified two areas for improvement. Firstly, we address the limitation of KL loss in scenarios like knowledge distillation by breaking its asymmetric optimization property along with a smoother weight function. This modification effectively alleviates convergence challenges in optimization, particularly for classes with high predicted scores in soft labels. Secondly, we introduce class-wise global information into KL/DKL to reduce bias arising from individual samples. With these two enhancements, we derive the Generalized Kullback-Leibler (GKL) Divergence loss and evaluate its effectiveness by conducting experiments on CIFAR-10/100, ImageNet, and vision-language datasets, focusing on adversarial training, and knowledge distillation tasks. Specifically, we achieve new state-of-the-art adversarial robustness on the public leaderboard – RobustBench and competitive knowledge distillation performance across CIFAR/ImageNet models and CLIP models, demonstrating the substantial practical merits. Our code is available at https://github.com/jiequancui/DKL.

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

ASTER: Latent Pseudo-Anomaly Generation for Unsupervised Time-Series Anomaly Detection

Time-series anomaly detection (TSAD) is critical in domains such as industrial monitoring, healthcare, and cybersecurity, but it remains challenging due to rare and heterogeneous anomalies and the scarcity of labelled data. This scarcity makes unsupervised approaches predominant, yet existing methods often rely on reconstruction or forecasting, which struggle with complex data, or on embedding-based approaches that require domain-specific anomaly synthesis and fixed distance metrics. We propose ASTER, a framework that generates pseudo-anomalies directly in the latent space, avoiding handcrafted anomaly injections and the need for domain expertise. A latent-space decoder produces tailored pseudo-anomalies to train a Transformer-based anomaly classifier, while a pre-trained LLM enriches the temporal and contextual representations of this space. Experiments on three benchmark datasets show that ASTER achieves state-of-the-art performance and sets a new standard for LLM-based TSAD.

05.
bioRxiv (Bioinfo) 2026-06-11

GeroQubit: a lightweight, honesty-first de-novo design platform for geroscience-native small molecules with calibrated uncertainty

作者:

Computational molecule generation has outpaced its own credibility. We present GeroQubit, a GPU-free de-novo design platform that organizes candidates along a target x tissue x hallmark model and reports every signal alongside its measured baseline. We treat our tissue aging-signature readout as a mechanistic structural prior that we explicitly disclose is not validated against lifespan, and we surface efficacy only through a structure-to-lifespan k-NN whose weak but real signal (leave-one-out rho ~ 0.145) is wrapped in empirically-calibrated conformal intervals (90% target, 90.3% measured coverage). On a held-out retrospective recovery of ~1,940 ChEMBL binders against decoys, the score reaches ROC-AUC 0.945 with ~20x enrichment at 1% (BEDROC 0.91) and survives a scaffold-disjoint split - yet we report that it collapses to near-random (AUC 0.62) on genuinely novel chemotypes. Molecules are assembled reaction-first, so every candidate carries a verified synthetic route and atom-level synthon provenance; ADMET is handled as a multi-objective Pareto problem. We frame the disclosed weak signals and the hard-case failures not as flaws but as the honest, decision-useful output the field's own critics demand.

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

Spectral recovery of a planted triangle-dense subgraph

arXiv:2606.17604v1 Announce Type: cross Abstract: Given a simple graph on $n$ vertices and a parameter $k$, the triangle-densest-$k$-subgraph problem is known to be computationally hard in the worst case. To circumvent the computational hardness, we study an average-case model where a triangle-dense subgraph on $k$ vertices is planted in an Erdős-Rényi random graph on $n$ vertices. For the recovery of the planted subgraph, we propose a simple spectral algorithm and a semidefinite program, both of which use a graph matrix whose entries are local signed triangle counts. Theoretical guarantees for these algorithms are established through spectral analysis of the graph matrix. Finally, we provide evidence showing a statistical-to-computational gap analogous to that for the planted clique problem. The computational threshold in terms of the subgraph size $k$ is at least $\sqrt{n}$ in the framework of low-degree polynomial algorithms, while the information-theoretic threshold is at most logarithmic in $n$.

07.
medRxiv (Medicine) 2026-06-22

The Unsteady Return of Command-Following: Recovery and Instability of Bedside Motor Command-Following After Acute Brain Injury

Background/Objective: Following a verbal command marks the bedside transition from unresponsiveness to overt recovery of consciousness after acute brain injury. Its timing across phenotypes, stability once present, and dependence on sedation are uncharacterized at scale. Methods: Retrospective cohort of adults with acute brain injury, first intensive care unit stay, MIMIC-IV. Command-following was the Glasgow Coma Scale motor response "Obeys Commands." Among patients not following commands at admission, cumulative incidence was estimated with death or hospice and discharge without recovery as competing events. Instability was quantified as transient first recovery and threshold crossings; examinations were tagged for concurrent sedation. Principal findings were externally validated in the multicenter eICU Collaborative Research Database. Results: Of 13,900 brain-injured patients with three or more motor examinations, 5,498 (39.6%) were not following commands at admission. The cumulative incidence of first command-following was 43.5% by 24 hours and 65.0% by 14 days, ranging at 14 days from 36.9% in anoxic injury to 77.2% in ischemic stroke (anoxic versus ischemic stroke at 72 hours, difference 0.41; adjusted P = .002). Among 3,573 patients who recovered, the first recovery was transient in 22.2%, and 62.4% crossed the threshold repeatedly. Non-following was strongly associated with sedation, consistent with an arousal-dependent examination. In eICU, the 14-day incidence was 64.8%, and transient first recovery was 22.7%, closely matching the primary cohort. Conclusions: After acute brain injury, overt bedside command-following returns early but unsteadily, with phenotype-dependent timing, threshold fluctuation, and strong dependence on sedation. A single charted observation is an unreliable index of the underlying state.

08.
arXiv (CS.AI) 2026-06-15

LLM-Powered AI Agent Systems and Their Applications in Industry

arXiv:2505.16120v3 Announce Type: replace Abstract: The emergence of Large Language Models (LLMs) has reshaped agent systems. Unlike traditional rule-based agents with limited task scope, LLM-powered agents offer greater flexibility, cross-domain reasoning, and natural language interaction. Moreover, with the integration of multi-modal LLMs, current agent systems are highly capable of processing diverse data modalities, including text, images, audio, and structured tabular data, enabling richer and more adaptive real-world behavior. This paper comprehensively examines the evolution of agent systems from the pre-LLM era to current LLM-powered architectures. We categorize agent systems into software-based, physical, and adaptive hybrid systems, highlighting applications across customer service, software development, manufacturing automation, personalized education, financial trading, and healthcare. We further discuss the primary challenges posed by LLM-powered agents, including high inference latency, output uncertainty, lack of evaluation metrics, and security vulnerabilities, and propose potential solutions to mitigate these concerns.

09.
arXiv (CS.LG) 2026-06-12

Boltzmann Attention: Learnable Ising Couplings for Cooperative Attention

arXiv:2606.12478v1 Announce Type: new Abstract: Attention mechanisms are central to modern sequence models, yet standard attention computes relevance primarily through individual query–key similarities. Although softmax normalization introduces competition among positions, a standard attention layer does not explicitly parameterize learnable interactions between attention decisions. This limits its ability to directly model cooperative or antagonistic co-attention structure within the attention mechanism itself. We propose Boltzmann attention, an energy-based generalization in which attention patterns are governed by an interacting Ising model. The method augments the usual data-dependent local fields with learnable pairwise couplings, allowing the model to represent inter-position correlations beyond those captured by softmax or sigmoid attention. Experiments on character-level language modeling and synthetic bracket matching show that Boltzmann attention consistently improves over standard softmax attention within a standard Transformer architecture, with the advantage becoming more pronounced as sequence length increases. A four-way ablation confirms that the improvement arises from the learnable pairwise couplings. These results suggest that explicit inter-position interactions provide a principled enhancement for attention-based sequence modeling. Moreover, the Ising formulation opens a natural path toward quantum-computing-based sampling strategies: we demonstrate that diabatic quantum annealing provides a practical training method while maintaining competitive performance with exact Boltzmann computation.

10.
medRxiv (Medicine) 2026-06-16

Diurnal variation in brain-derived tau and five other blood-based biomarkers for dementia and their association with cognitive performance

Blood-based biomarkers of dementia are a promising scalable tool for early diagnosis, tracking disease progression, and evaluating therapeutic efficacy. Utility of these biomarkers will not only be dependent on the reliability of their association with pathology but also contingent on their ability to track cognitive status. Previously, we demonstrated diurnal variation in several biomarkers (amyloid beta (A{beta}) 42 and 40, 42/40 ratio, glial fibrillary acidic protein (GFAP), neurofilament light (NfL), and phosphorylated-Tau 217 (p-Tau217)) which has implications for their reliability. Here, we extend these observations to a larger cohort, include brain-derived tau (BD-Tau), which is assumed to be produced exclusively in the brain, and report endocrine measures of circadian rhythmicity. We not only assessed whether these biomarkers vary with time of day, but also whether they associate with daytime function and whether these associations vary with cognitive domain and number of repeated assessments. Data collected in 20 PLWA (72.4{+/-}5.9 years, mean{+/-}SD) and 19 controls (68.9{+/-}9.8 years) were analysed. Participants completed 14 days of home monitoring and one laboratory assessment of sleep and daytime function: mood, daytime sleepiness, reaction time, immediate and delayed memory recall, everyday memory errors. During the 27-hour residential laboratory session, 3-hourly blood samples were collected and analysed for the six blood-based biomarkers of dementia as well as melatonin and cortisol. Rhythmicity of melatonin and cortisol did not differ between groups. P-Tau217 and GFAP (p

11.
medRxiv (Medicine) 2026-06-17

Brain age gap correlates with DTI-derived microstructural abnormalities in multiple sclerosis.

Background: Brain age gap (BAG) is increased in multiple sclerosis (MS), but whether it reflects microstructural pathology beyond conventional atrophy remains unclear. Objective: To test whether BAG is elevated in MS and correlates with conventional and diffusion tensor imaging (DTI) abnormalities relative to healthy controls. Methods: A case-control study of 43 people with MS and 18 healthy controls was performed. BAG was estimated from T1-weighted MRI using brainageR. Controls were used as MRI reference distributions. MRI values were expressed as deviation z-scores and correlated with BAG within MS. Conventional MRI and DTI domains were analysed using age/sex-adjusted partial correlations with domain-wise Benjamini-Hochberg FDR correction, where appropriate. Results: BAG was higher in MS than controls (4.79 vs -2.58 years; p

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

A General Framework for Decision Trees via Bregman Divergences

arXiv:2606.13984v1 Announce Type: cross Abstract: Decision trees are one of the fundamental tools in statistical learning due to their interpretability, flexibility, and their ability to adapt to nonlinear structures. Among them, the Classification and Regression Trees, introduced by Breiman, Friedman, Olshen, and Stone in 1984, became one of the most influential algorithms and remains one of the most widely used methods for classification and regression problems. On the other hand, Bregman divergences, introduced by Lev Bregman in 1967 in the context of convex optimization, provide a broad family of loss functions that naturally generalize the squared Euclidean distance. This family includes, among others, the Kullback-Leibler divergence, the Poisson divergence, and the Itakura-Saito divergence, as well as several losses associated with distributions belonging to the exponential family. Moreover, Bregman divergences possess a rich geometric structure and deep connections with convex analysis and information geometry. In this work, we propose a generalization of the CART paradigm based on Bregman divergences, thereby obtaining a broader family of decision trees adapted to different statistical models and underlying geometries. Although algorithms such as CART or classical implementations such as rpart incorporate different impurity criteria, these are usually introduced in an ad hoc manner for each specific model. In contrast, the Bregman divergence approach provides a unified framework that allows these criteria to be derived and interpreted from common convex and geometric principles. Beyond the algorithmic construction, we also investigate theoretical properties of these trees. In particular, we study how properties of the generating convex function – such as strong convexity or smoothness – influence impurity gains between parent and child nodes, as well as stability and consistency properties of the estimator.

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

Fast LLM-Based Semantic Filtering: From a Unified Framework to an Adaptive Two-Phase Method

arXiv:2606.08090v2 Announce Type: replace-cross Abstract: Evaluating a natural-language yes/no predicate over a document corpus under an accuracy target - the semantic filter - is a cornerstone of LLM-based data processing. Calling the LLM on every document (the oracle) is prohibitive, so cascades pair the oracle with a fast proxy. As deployed today, they leave four limitations on the table. (1) Each cascade family - model-free clustering, prebuilt small-LLM proxies, online-trained proxies - commits to a single representation and pipeline, and wins on only a narrow query regime. (2) The strongest online proxy invests in a custom training scheme on a bi-encoder over dense embeddings, missing the token-level evidence richer predicates require. (3) The proxy is trained against binary yes/no labels, wasting the LLM's per-document confidence at the boundary documents it most needs to learn. (4) Existing calibrations add a uniform safety margin, conflating genuine proxy uncertainty with small-sample noise and inflating cascade cost. We address these by (1) composing families adaptively - model-free clustering first, online proxy only when needed, with oracle calls shared across phases; (2) replacing the cosine bi-encoder with a hybrid of off-the-shelf token-aware models; (3) training the proxy with the oracle's per-document confidence as a soft label; and (4) a calibration that adds the safety margin only where the labeled sample is sparse. We are also the first to use the oracle's per-document confidence for three purposes: a query-level difficulty compass, a lower bound on the minimum oracle calls any proxy-based cascade can make, and the proxy's soft training label. At a 90% accuracy target on three 10K-document corpora, our methods are 1.6-2.0x faster than the best prior method per corpus and meet the target on 95% of queries; the BER-derived lower bound indicates a further ~4-20x of headroom for future work.

14.
arXiv (CS.CV) 2026-06-19

Rethinking Robust Adversarial Concept Erasure in Diffusion Models

Concept erasure aims to selectively unlearning undesirable content in diffusion models (DMs) to reduce the risk of sensitive content generation. As a novel paradigm in concept erasure, most existing methods employ adversarial training to identify and suppress target concepts, thus reducing the likelihood of sensitive outputs. However, these methods often neglect the specificity of adversarial training in DMs, resulting in only partial mitigation. In this work, we investigate and quantify this specificity from the perspective of concept space, i.e., can adversarial samples truly fit the target concept space? We observe that existing methods neglect the role of conceptual semantics when generating adversarial samples, resulting in ineffective fitting of concept spaces. This oversight leads to the following issues: 1) when there are few adversarial samples, they fail to comprehensively cover the object concept; 2) conversely, they will disrupt other target concept spaces. Motivated by the analysis of these findings, we introduce S-GRACE (Semantics-Guided Robust Adversarial Concept Erasure), which grace leveraging semantic guidance within the concept space to generate adversarial samples and perform erasure training. Experiments conducted with seven state-of-the-art methods and three adversarial prompt generation strategies across various DM unlearning scenarios demonstrate that S-GRACE significantly improves erasure performance 26%, better preserves non-target concepts, and reduces training time by 90%. Our code is available at https://github.com/Qhong-522/S-GRACE.

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

Beyond Visual Cues: CoT-Enhanced Reasoning for Semi-supervised Medical Image Segmentation

Semi-supervised medical image segmentation has emerged as a dominant research problem in medical image analysis, mitigating annotation scarcity by leveraging consistency regularization on unlabeled data. However, existing approaches operate predominantly via visual pattern matching, relying heavily on pixel-level similarities. This visual-centric dependency often falters in clinical scenarios characterized by the visual-semantic mismatch, where visually similar lesions warrant distinct diagnostic conclusions, thus failing to capture the underlying diagnostic logic used by experts. To address this, we move beyond visual cues and propose CERS (CoT-Enhanced Reasoning Segmentation), a framework that integrates Chain-of-Thought (CoT) reasoning to distinguish pathologically distinct cases. Specifically, we construct a knowledge pool enriched with linguistic reasoning descriptions generated by large language models (LLMs). A semantic-aware reference selection strategy is introduced to identify historical evidence, filtering candidates first by morphology, and then refining them via CoT consistency to eliminate hard negatives. Furthermore, a multi-scale coordinate attention module (MCAM) is designed to effectively fuse this reasoning-derived context into the decoding process. Extensive experiments demonstrate the superiority of CERS against state-of-the-art approaches, particularly in resolving boundary ambiguities and semantic inconsistencies. The code is available at https://github.com/cymasuna/CERS.

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

The Loss of Tension in an Infinite Membrane with Holes of Decaying Spatial Density

arXiv:2606.17792v1 Announce Type: new Abstract: What is the effect of randomly removing material from an infinite stretched membrane? Under what conditions can the membrane still sustain tension? This problem was introduced by Robert Connelly in connection with applications of rigidity theory in the natural sciences, and was later studied in M. V. Menshikov, K. A. Rybnikov, and S. E. Volkov, "The loss of tension in an infinite membrane with holes distributed according to a Poisson law" (2002); a discrete version was also considered in Robert Connelly, Konstantin Rybnikov, and Stanislav Volkov, "Percolation and the Loss of Tension in an Infinite Triangular Lattice" (2001). We study a mathematical framework based on a non-homogeneous Poisson point process whose intensity $\lambda$ tends to zero at infinity. The hole shapes are i.i.d.\ and independent of their locations. We show that if the intensity does not decay too quickly, then tension is still lost throughout the whole plane, as in the homogeneous model studied in 2002. Conversely, we give sufficient conditions under which complete loss of tension does not occur. Thus, both destruction and non-destruction regimes are possible even when the intensity tends to zero, indicating a phase transition in the model. The processes studied here are closely related to bootstrap percolation.

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

GRAPE: Guided Parameter-Space Evolution for Compact Adversarial Robustness

arXiv:2606.14865v1 Announce Type: cross Abstract: Adversarial Training (AT) improves neural network robustness, but most methods train a fixed parameter space from the start. This paper asks whether the order in which parameters become optimizable can affect the final robust solution, even when the final architecture or computation budget is controlled. We propose GRAPE, Guided Parameter-Space Evolution, a training framework for compact adversarial robustness. GRAPE combines parameter-space stabilization with progressive hidden expansion: it stabilizes robust optimization in the currently exposed space, gradually releases new optimizable dimensions, and uses an adversarial spectral utilization score to guide newly released capacity toward high-pressure modules. In contrast to fixed-structure AT, GRAPE treats robust model learning as a process of progressive parameter-space exposure and evolution. Under the standard $\ell_\infty$ threat model on CIFAR-10, with fixed-structure ResNet-18 AT as a controlled reference, GRAPE improves PGD-20 robust accuracy from 51.70% to 56.94% at a nearly matched computation budget with a FLOPs ratio of 1.009x, while reducing parameter count by about 21.4%. A sequential grow variant with the same final ResNet-18 architecture reaches 56.52% PGD-20 robust accuracy, indicating that the gain is not only due to final architecture differences but also to the parameter-space exposure path. These results suggest that guided parameter-space evolution can yield compact and robust parameter configurations under matched computation.

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

EgoPhys: Learning Generalizable Physics Models of Deformable Objects from Egocentric Video

Humans naturally understand object physics through everyday interactions, but faithfully predicting complex deformable dynamics, such as elastic materials and fabrics, remains a major challenge for computer vision and robotics. We present EgoPhys, a framework that constructs deformable physical digital twins from egocentric RGB-only video using generalizable priors. EgoPhys overcomes the limitations of existing methods to enable controllable deformable digital twin generation from egocentric videos by distilling per-object inverse-physics solutions into a compact codebook, enabling prediction of dense spring stiffness fields for unseen objects without per-spring test-time optimization. Trained with generalizable priors from diverse egocentric interactions, EgoPhys outperforms baselines in reconstruction, future prediction, and zero-shot generalization. To support training and evaluation, we curate an egocentric interaction dataset covering diverse deformable objects, scenes, and manipulation styles. We deploy EgoPhys on a real xArm6 robot, demonstrating that a digital twin initialized from a single egocentric human play video can serve as an internal world representation to aid in deformable-object planning, highlighting egocentric RGB observations as a scalable path toward real-to-sim pipelines.

20.
arXiv (CS.CV) 2026-06-18

AMALIA-VL: A Native European Portuguese Open-Source Vision and Language Model

Large Vision and Language Models (LVLMs) have advanced rapidly, yet European Portuguese (pt-PT) remains systematically underserved by existing open-source multimodal models, which either conflate it with Brazilian Portuguese or severely under-represent it in their training data mixes. We introduce AMALIA-VL, the first open-source instruction-tuned LVLM built natively for pt-PT, pairing a high-resolution vision encoder with dynamic image tiling and a fully open pt-PT-optimized language model via a learned connector. We contribute with a purposefully designed three-stage training process - vision-language alignment, general visual instruction tuning, and preference optimization - together with a pt-PT-centric multimodal data mix combining curated and translated public datasets with novel datasets that address the near-total absence of European Portuguese multimodal resources. Our evaluation shows that AMALIA-VL establishes a strong baseline for open-source pt-PT LVLMs.We will release model weights, training data, and construction pipelines along with machine-translated pt-PT evaluation benchmarks to help democratize pt-PT LVLM development.

21.
arXiv (quant-ph) 2026-06-16

A New Definition of Quantum Superposition

arXiv:2606.15607v1 Announce Type: new Abstract: The usual description of the superposition of two (pure quantum) states is ambiguous, since the binary operation of summation in a Hilbert space does not pass down to the quotient projective space. Even though Dirac noted this as early as 1930, it is often asserted that the superposition is a binary operation acting on two states with a value that is a unique state. The goal for this note is to motivate a rigorous, geometrical definition of the superposition of states in the setting of complex projective space, which has been argued elsewhere to be the natural geometric phase space for quantum theory. The upshot is that the new definition of the superposition of two pure states, viewed as two distinct points in the projective space, is the unique (complex) line on which those two points lie. Finally, a comparison is given between superposition and expansion in an orthonormal basis.

22.
arXiv (CS.LG) 2026-06-11

My Chemical Harness: Evolutionary Molecular Design over Synthetic Pathways with Large Language Model Agents

arXiv:2606.11256v1 Announce Type: cross Abstract: Designing molecules with target properties is most useful when candidate structures are accompanied by feasible synthetic routes. We introduce My Chemical Harness, a route-native evolutionary framework for goal-directed molecular design in which the search population consists of executable synthetic pathways rather than isolated molecular graphs. Each route is built from purchasable building blocks and reaction templates, executed by deterministic chemistry tools, and scored through task-specific molecular oracles. Large language models (LLMs) are used only as strategy controllers that select high-level preferences over route length, move type, reaction families, motifs, and exploration pressure, while local code performs route construction, validation, deduplication, scoring, selection, and memory updates. This separation lets the LLM guide exploration without allowing it to introduce hallucinated products or unsupported reaction steps. On a soluble epoxide hydrolase proxy task, our LLM agent improves over single pass LLM and deterministic controllers, reaching state-of-the-art performance across the sEH score, synthetic accessibility score, and AiZynthFinder success rate metrics. These results suggest that constrained LLM agents can play a significant role in molecular discovery without requiring training, fine-tuning, or dedicated generative models.

23.
arXiv (math.PR) 2026-06-11

Percolation on hierarchical lattices

arXiv:2606.11503v1 Announce Type: new Abstract: We consider independent Bernoulli percolation on top of sequences of hierarchical graphs. Given a graph $G_{1}$ with two distinguished vertices $a_{1}$ and $b_{1}$, the hierarchical graph with seed $G_{1}$ is the sequence $\big( G_{k} \big)_{k \geq 1}$ resulting from the inductive procedure, where the graph $G_{k+1}$ is obtained from $G_{k}$ by replacing each of its edges with a copy of $G_{1}$, attached by the vertices $a_{1}$ and $b_{1}$. We prove that, under sharp hypotheses, percolation on these graphs presents a unique phase transition. Second, we establish the existence of several critical exponents in this context, such as the critical exponents for the correlation length $\nu$, the surface tension $\mu$, the one-arm exponent $\alpha_{1}$. Several results are also obtained for their infinite counterpart $G_\infty$, which is the Benjamini-Schramm limit of $G_k$: uniqueness of the infinite cluster, continuity of $\theta(p)$, existence of the percolation-probability exponent $\beta$ and scaling relations for the critical exponents $\alpha_1$, $\nu$ and $\beta$. Furthermore, we analyze noise sensitivity for crossing functions in $G_{k}$ and establish sharp noise sensitivity in this setting. Finally, we propose a setup where it is possible to verify the locality hypothesis, stating that the critical threshold for percolation is a local property, while critical exponents are determined by the global geometry of the graph. As a consequence of the techniques developed here, we also provide a necessary and sufficient condition for the existence of a unique fixed point for the map $p \mapsto \mathbb{E}_p[g]$ in $(0,1)$, where $g:\{0,1\}^n \to \{0,1\}$ is a nontrivial monotone Boolean function.

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

TimeVista: Exploring and Exploiting Vision-Language Models as Judges for Time Series Forecasting

arXiv:2606.16173v1 Announce Type: new Abstract: High-quality time series forecasting is pivotal for real-world decision-making. However, traditional point-wise metrics often fail to reveal complex temporal patterns and align poorly with human intuitive preferences. While the ''LLM-as-a-Judge'' paradigm has revolutionized text evaluation by providing flexible, human-aligned judgment, its application to time series remains largely unexplored. In this paper, we leverage Vision-Language Models (VLMs) as judges for time series forecasting, harnessing their ability to comprehend time series plots grounded in textual information. Specifically, we propose a novel framework integrating micro- and macro-level judgments informed by contextual information to evaluate time series forecasting. To this end, we introduce TimeVista, a comprehensive VLM-as-a-Judge benchmark comprising 5563 time series samples paired with detailed evaluation rubrics. Extensive meta-evaluations demonstrate that VLMs are highly reliable judges, achieving significantly higher consistency with human preferences than conventional metrics. Building upon our benchmark, we comprehensively assess recent Time Series Foundation Models (TSFMs) under the VLM-as-a-Judge paradigm. Our results demonstrate that VLMs serve as robust and interpretable judges, providing a comprehensive, human-aligned standard for evaluating time series models.

25.
arXiv (CS.AI) 2026-06-16

InvDesMobility: a reliability-gated first-principles feedback framework for closed-loop materials discovery

arXiv:2606.16133v1 Announce Type: cross Abstract: Inverse materials design starts from target functionality and searches for structures that can realize it. Its value in closed-loop discovery depends not only on prediction performance, but also on whether expensive first-principles results are independently validated, provenance-recorded, and admitted as feedback only when evidence is sufficient. This is especially important for composite properties such as carrier mobility, where a final scalar value hides intermediate quantities, fit quality, convergence history, and workflow assumptions. Here we present InvDesMobility, a reliability-gated first-principles feedback framework that integrates multi-agent automated DFT, evidence stratification, generative structure proposal, acquisition ranking, and auditable release. Using 516 2DMatPedia-derived candidates, the workflow produced 280 QC-passed materials and 573 retained carrier-direction seed channels after channel-level reliability gating. These records were split into two feedback objects: relaxed structures updated the generative model, while retained mobility channels trained the acquisition model and set validation priority. Over multiple iterations, InvDesMobility screened 2.4 x 10^6 structures, submitted 102 candidates for DFT validation, and retained 86 reliability-gated generated channels across 41 formulas. Overall, the main contribution is not a fixed list of high-mobility materials, but a transferable feedback contract that makes closed-loop inverse design both useful and auditable when learning from expensive calculated properties. All source data, retained feedback records, and workflows are available at https://github.com/DreamLufei/invDesMobility, with an accompanying evidence website at https://dreamlufei.github.io/invDesMobility/.