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01.
arXiv (CS.LG) 2026-06-16

Evolutionary Bilevel Reward Shaping for Generalization in Reinforcement Learning

arXiv:2606.16236v1 Announce Type: new Abstract: Reinforcement learning (RL) often suffers from performance degradation when deployed in environments that differ from those encountered during training. Existing techniques such as domain randomization (DR) mitigate this, but require access to diverse training environments and full trajectory observability, assumptions that fail in privacy-preserving or restricted scenarios where only scalar performance metrics are available. We propose Generalization via Evolutionary Reward Shaping (GERS), a bilevel optimization approach to improve generalization on unseen test environments using only scalar feedback from validation environments. At the lower level, an RL agent guided via a reward function shaped by the upper level learns a policy on a limited set of training environments with accessible trajectory data; at the upper level, CMA-ES optimizes the reward shaping parameters to maximize the cumulative unshaped reward on separate validation environments for which trajectory access is unavailable. Results on continuous control tasks indicate that GERS outperforms the standard RL baseline on unseen test environments. GERS performance is comparable to DR, despite DR treating the combined set of training and validation environments of GERS as a single training set that requires trajectory access, whereas GERS cannot access validation trajectories. These results confirm that GERS effectively enhances generalization under restricted data access constraints.

02.
arXiv (CS.CL) 2026-06-19

LedgerAgent: Structured State for Policy-Adherent Tool-Calling Agents

Policy-adherent tool-calling agents in customer-service domains must maintain task states across turns while calling tools and obeying domain policies. Task states consist of relevant facts, identifiers, constraints, and conditions observed through user interaction and tool calls. In standard agents, task states are not represented separately. Observations, tool returns, and policy instructions are placed in the prompt, leaving agents to reconstruct the relevant states from the prompt each time they decide what to do next. This design makes state management implicit, creating two common failure modes. An agent may retrieve the right facts but later ground its decision in stale, missing, or incorrect information; and a syntactically valid tool call may still violate a domain policy that depends on the current task state. We introduce \textsc{LedgerAgent}, an inference-time method for tool-calling agents that maintains observed task states in a separate ledger and renders the states into the prompt. The ledger is also used to check state-dependent policy constraints before environment-changing tool calls are executed, blocking policy violations. Across four customer-service domains and a mixed panel of open- and closed-weight models, \textsc{LedgerAgent} improves average pass\textasciicircum{}k over a standard prompt-based tool-calling approach, with the largest gains under stricter multi-trial consistency metrics.

03.
arXiv (quant-ph) 2026-06-12

Instabilities in a Non-KAM System via Information Scrambling: A Note

arXiv:2606.12761v1 Announce Type: new Abstract: We study operator growth in quantized non-KAM systems using out-of-time-ordered correlators (OTOCs), focusing on the kicked harmonic oscillator as a representative example. Since the classical harmonic oscillator is degenerate, the dynamics fall outside the usual Kolmogorov-Arnold-Moser (KAM) framework, and resonances play a central role in shaping the phase space. We examine the system near resonances, where the ratio between the oscillator and driving frequencies takes integer values. Even though the classical Lyapunov exponent remains small at these points, and hence no conventional chaos, the phase space still undergoes strong structural changes. The OTOCs are particularly sensitive to these resonances, with a quadratic-in-time growth at resonance compared to linear growth away from it. Within a perturbative treatment, we derive closed-form expressions for the OTOCs and uncover a number-theoretic structure emerging in the behavior of OTOCs, governed by the Euler totient function of the frequency ratio. Overall, the results we present in this short note imply that resonant structures can play an important role in controlling information spreading.

04.
arXiv (CS.AI) 2026-06-19

Boundary Embedding Shaping with Adaptive Contrastive Learning for Graph Structural Disentanglement

arXiv:2606.20283v1 Announce Type: cross Abstract: Graph neural networks (GNNs) excel at aggregating neighbor information for classification, yet their performance is hindered by graph structural entanglement, where spurious correlations from semantically irrelevant neighbors contaminate node embeddings. This challenge is most acute for nodes near class boundaries in the embedding space, where amplified structural noise blurs decision boundaries and destabilizes predictions. Existing robust GNN methods largely treat all nodes uniformly, ignoring boundary vulnerabilities. In this paper, to improve classification performance, we tackle graph structural disentanglement by identifying boundary-region entanglement as the primary bottleneck and propose Boundary Embedding Shaping (BES), an adaptive contrastive learning GNN plug-in module that selectively suppresses spurious structural noise at decision boundaries with minimal model parameter perturbation. Extensive experiments demonstrate that BES consistently improves boundary discrimination and outperforms existing leading methods. Notably, BES boosts GCN performance by an average of 3.3% in node classification (up to 5.0% on WikiCS) and achieves superior accuracy in link prediction.

05.
arXiv (CS.CV) 2026-06-19

U$^2$Mamba: A Two-level Nested U-structure Mamba for Salient Object Detection

Mamba-based models have emerged as a promising alternative for salient object detection (SOD), offering significant advantages in modeling long sequences. However, existing models often fail to explore contextual information and the depth of the entire architecture. This paper introduces U$^2$Mamba, a powerful and innovative U-structured network for salient object detection. We propose multiscale Mamba U-blocks (MMUBs) that enhance the model depth to improve local feature extraction capabilities. Our newly developed nested U-structure, incorporating MMUBs, enables the network to integrate various receptive fields from shallow and deep layers, thereby collecting richer contextual information and longer-range data without being constrained by resolution. Instead of using the traditional deep supervision scheme and top-level supervised training, we propose a hierarchical training supervision method where the loss is computed at each level during the training process. Extensive experiments demonstrate that U$^2$Mamba achieves highly competitive performance against state-of-the-art methods. The source code is available at \url{https://github.com/JL021/U2Mamba}.

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

Same-Origin Policy for Agentic Browsers

Agentic browsers integrate autonomous AI agents into web browsers, enabling users to accomplish web tasks through natural-language instructions. The same-origin policy (SOP) is a fundamental browser security mechanism that prevents unauthorized automated cross-origin data flows induced by scripts. However, whether SOP remains effective in agentic browsers is an open question that has not been systematically studied. In this work, we bridge this gap. We first observe that an agentic browser can itself serve as an automated channel for cross-origin data flows, potentially leading to SOP violations. To investigate this phenomenon, we construct SOPBench, a benchmark for evaluating SOP violations in agentic browsers. Our evaluation shows that existing agentic browsers frequently violate SOP, both in benign settings and under attacks. To address this problem, we propose SOPGuard, an SOP enforcement mechanism tailored to agentic browsers. We implement SOPGuard in BrowserOS, an open-source agentic browser. Extensive evaluations demonstrate that SOPGuard effectively enforces SOP while preserving utility and incurring only a small runtime overhead. Our code and data are available at https://github.com/wxl-lxw/BrowserOS-SOPGuard.

07.
arXiv (math.PR) 2026-06-16

On the Smoluchowski-Kramers approximation for the hyperbolic $O(N)$ linear sigma model and its mean-field limit

arXiv:2606.15214v1 Announce Type: cross Abstract: We study the hyperbolic $O(N)$ linear sigma model, i.e. a system of $N$ interacting stochastic damped nonlinear wave equations (SdNLW) with coupled cubic nonlinearities, posed on the two-dimensional torus and indexed by a parameter $\varepsilon > 0$. We show that as $\varepsilon$ goes to zero (Smoluchowski-Kramers approximation) and $N$ goes to infinity (mean-field limit), each component of the solution to the SdNLW system converges to the solution to the stochastic nonlinear heat equation (SNLH) with a mean-field nonlinearity. We prove such convergence via two regimes: first with $\varepsilon$ going to zero to obtain the parabolic $O(N)$ linear sigma model, i.e. a system of $N$ coupled SNLH, and then with $N$ going to infinity; or first with $N$ going to infinity for each component to obtain the mean-field SdNLW and then with $\eps$ going to zero. As a result, we obtain a commutative diagram regarding the convergence from the hyperbolic $O(N)$ linear sigma model to the mean-field SNLH.

08.
arXiv (CS.AI) 2026-06-11

AI4Land: Scalable Deep Learning for Global High-Resolution Land Use Reconstruction

arXiv:2606.11793v1 Announce Type: cross Abstract: Uncertainty in the terrestrial carbon cycle remains a major constraint in climate projections, partly driven by the uncertainties affecting the land surface representation and variability in Earth system models. To address this limitation, we present a data-driven framework AI4Land, for generating high-resolution historical reconstructions and future projections of key land surface variables. The framework follows a two-phase approach using a U-Net architecture. In the first phase, which is the focus of this work, it reconstructs annual land use and land cover by integrating coarse-resolution scenario data with static geophysical features. In a planned second phase, the resulting high-resolution maps will be used to predict dynamic biophysical variables, particularly leaf area index, at finer temporal scales. Trained on Earth observation data, the models learn to reproduce spatially explicit and physically consistent land surface patterns, extending temporal coverage to periods lacking direct observations. AI4Land was developed and trained on MareNostrum5, demonstrating how GPU-accelerated HPC infrastructure enables global-scale climate AI pipelines. The final product is a suite of open-source emulators designed for real-time coupling with digital twin platforms, such as those developed under the Destination Earth initiative. By delivering realistic and evolving land surface conditions on demand, this work aims to reduce critical uncertainties and improve the predictive power of next-generation climate simulations.

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

Adaptive $k$NN graph model

arXiv:2601.16509v2 Announce Type: replace-cross Abstract: The $k$-nearest neighbors ($k$NN) algorithm is a cornerstone of non-parametric classification in artificial intelligence, yet its deployment in large-scale applications is persistently constrained by the computational trade-off between inference speed and accuracy. Existing approximate nearest neighbor solutions accelerate retrieval but often degrade classification precision and lack adaptability in selecting the optimal neighborhood size ($k$). Here, we present an adaptive graph model that decouples inference latency from computational complexity. By integrating a Hierarchical Navigable Small World (HNSW) graph with a pre-computed voting mechanism, our framework completely transfers the computational burden of neighbor selection and weighting to the training phase. Within this topological structure, higher graph layers enable rapid navigation, while lower layers encode precise, node-specific decision boundaries with adaptive neighbor counts. Benchmarking against eight state-of-the-art baselines across six diverse datasets, we demonstrate that this architecture significantly accelerates inference speeds, achieving real-time performance, without compromising classification accuracy. These findings offer a scalable, robust solution to the inherent inference bottleneck of $k$NN, laying an adaptive structural foundation for graph-based nonparametric learning.

10.
arXiv (quant-ph) 2026-06-16

Watching a Superconducting Coplanar Waveguide Heat Up with a Single Color Center

arXiv:2606.15398v1 Announce Type: new Abstract: Single color centers in diamond offer a local probe of their cryogenic environment, providing a direct way to quantify heating in spin-control hardware. Here, we establish a single spectrally stable tin-vacancy (SnV) center as an on-chip thermometer for a diamond membrane and use it to characterize microwave- and radio-frequency-induced heating in a superconducting coplanar waveguide patterned on the same chip. We first calibrate the temperature dependence of the optical C-transition frequency and linewidth from $20\,\mathrm{K}$ down to the few-kelvin regime. At lower temperatures, where the optical response becomes weakly temperature dependent, we use the spin-lattice relaxation time $T_1$ as a complementary thermometer and tune its sensitivity with the transverse magnetic-field component. Applying this local thermometer to a niobium coplanar waveguide, we observe magnetic-field-dependent superconducting breakdown under GHz drive, accompanied by abrupt heating of the diamond. In contrast, at $20\,\mathrm{MHz}$ and $400\,\mathrm{mT}$, relevant for nuclear-spin control, we detect no measurable heating up to the breakdown threshold of $9.4\,\mathrm{dBm}$, corresponding to $B_\mathrm{ac}\sim1.2\,\mathrm{mT}$. These results define a safe operating window for superconducting microwave and RF control structures in diamond-based quantum nodes.

11.
PLOS Computational Biology 2026-06-02

Assessing the importance of sex and disease-specific anatomy in electrophysiology and mechanical simulations with a newly developed public virtual cohort of four-chamber heart models

by José Alonso Solís-Lemus, Rosie K. Barrows, Cristobal Rodero, Marina Strocchi, Natalie Montarello, Nishant Lahoti, Cesare Corrado, Abdul Qayyum, Shahrokh Rahmani, Caroline Roney, Gernot Plank, Christoph Augustin, Hao Xu, Alistair Young, Pras Pathmanathan, Ronak Rajani, Steven A. Niederer This work presents a study on how differences in cardiac anatomy attributed to sex and disease can influence cardiac electrophysiology and mechanics using a virtual cohort of four-chamber heart models. Patient anatomy varies across sex and disease. However, capturing this variation in in-silico studies remains poorly accounted for, with studies often using either single representative cases or imbalanced virtual cohorts. Whole-heart electromechanics models incorporate the patient’s anatomy, electrophysiology and mechanics across different scales, from molecular, tissue and whole-heart and circulatory system levels. However, cardiac models are typically built from one or a small number of anatomies, with sex rarely reported and the effects of anatomical variability, which include those due to sex or disease, largely unexplored. This limits clinical translation and reduces regulatory credibility. We developed fifty patient-specific anatomical models of 25 male and 25 female hearts in heart failure and control cases. We ran benchmark passive inflation and paced activation simulations with consistent parameters and boundary conditions across cases to isolate the impact of anatomical variations with sex and disease. Heart failure models exhibited increased chamber volumes, larger volume changes during inflation, and delayed activation times relative to controls. These trends were consistent across sexes, although right ventricular activation showed a significant sex-based difference. Variations in anatomy with sex and disease have a significant impact on cardiac simulations, which support the inclusion of multiple heart anatomical models in in-silico trials. The resulting virtual cohort captures key anatomical variability and is publicly available, along with the underlying code (see Data Availability statement).

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

RGFVR: Reference-Guided Face Video Restoration with Flow Matching

Face video restoration from degraded observations is challenging, as it requires simultaneously recovering visual fidelity, temporal consistency, and subject identity. Existing approaches are often either reference-free, which can lead to identity loss when person-specific facial details are lost, or subject-specific, which limits generalization to unseen identities. We propose a subject-agnostic, reference-guided framework for identity-preserving face video restoration. Our method introduces bimodal perceptual-descriptive identity conditioning into a pretrained flow-based text-to-video generator and employs a two-stage training strategy to strengthen identity guidance during restoration. Experiments show that our approach improves restoration fidelity, temporal consistency, and identity preservation, achieving superior performance under challenging video degradations, including downsampling, blur, noise, and compression artifacts. The code is available under: https://github.com/batuhanntosun/RG-FVR.

13.
arXiv (CS.CV) 2026-06-11

TRON: Tracing Rays to Orchestrate a Neural Renderer for 3D Gaussian Reconstructions

We introduce TRON, a rendering framework that combines 3D Gaussian ray tracing with neural rendering to enable realistic and controllable rendering of real-world 3D scenes under novel lighting, dynamic object motion, object insertion, and material editing. Prior approaches that rely solely on physically based rendering (PBR) of Gaussian representations struggle to achieve realistic relighting due to imperfections in reconstructed geometry, material estimates, and light transport estimation. At the same time, neural rendering methods often lack an explicit scene representation, limiting their ability to support interactive editing with fine-grained manipulation. TRON bridges these two paradigms. We use intrinsic decomposition priors from a learned inverse rendering model to regularize the material properties of a Gaussian field, and repurpose a ray tracer to provide radiometric guidance rather than final pixels. By treating this output as a structured 3D scaffold, we empower a lightweight neural renderer to bridge the domain gap between shading-model constrained estimates and photorealistic output. Our key insight is that the combination of explicit 3D knowledge with robust material priors provides speed and controllability, while neural rendering enables the synthesis of photorealistic images. To support real-world scenarios, we train our neural renderer with a multi-stage strategy consisting of large-scale pretraining and targeted fine-tuning on a newly constructed dataset of 2.1M rendered synthetic and real-world frames from 3D reconstructions. TRON outperforms Gaussian-based relighting methods in realism, and prior neural renderers in editability and speed. To the best of our knowledge, TRON is the first method to enable practical interactive applications in captured 3D environments, offering realistic appearance under dynamic geometric, lighting and material conditions.

14.
arXiv (CS.AI) 2026-06-17

MathVis-Fine: Aligning Visual Supervision with Necessity via Progressive Dependency-Guided Training for Multimodal Mathematical Reasoning

arXiv:2606.17888v1 Announce Type: new Abstract: Chain-of-Thought (CoT) reasoning has extended from purely linguistic domains to multimodal scenarios; however, existing approaches often treat visual inputs as homogeneous or auxiliary signals, failing to capture the intricate and sample-specific dependencies between text and images in mathematical problem-solving. This gives rise to two core issues: first, the supervisory signals for visual content are generalized and coarse-grained, lacking adaptation to the actual necessity of visual information in each sample; second, training feedback becomes inaccurate when visual rewards are uniformly applied without distinguishing the complementary relationships among inputs. These limitations hinder models from achieving precise multimodal reasoning. In this work, we propose a framework for modeling fine-grained visual dependencies in mathematical reasoning. We first construct the MathVis-Fine dataset, augmenting fine-grained visual annotations with visual dependency ratings. Building upon this dataset, we introduce a two-stage progressive visual enhancement training paradigm that balances answer correctness rewards and visual grounding rewards according to the intrinsic visual dependency level of each sample, thereby mitigating reward bias and improving supervision accuracy. Extensive experiments demonstrate that the MathVis-Fine framework effectively enhances visual perception progressively based on visual dependency, offering a more precise training framework for multimodal mathematical reasoning. We will release the dataset upon acceptance.

15.
medRxiv (Medicine) 2026-06-16

High-Risk Anti-Seizure Medication Use in Childbearing-Age People with Epilepsy in a Taenia solium Endemic Region

Background: People of childbearing potential with epilepsy in regions endemic for Taenia solium, where neurocysticercosis (NCC) is highly prevalent, represent a vulnerable population due to the elevated burden of epilepsy and resource limitations. Clinical practice in these settings remains poorly characterized. This study characterized anti-seizure medication (ASM) prescribing patterns by medication risk profiles among people of childbearing potential with epilepsy in Northern Peru, a region highly endemic for T. solium. Methods: Participants were drawn from a prospective, population-based epilepsy cohort in Tumbes, Peru (2006 to 2020). The analytic population included females with epilepsy aged 15 to 49 years. The primary outcome was pregnancy-associated ASM risk of congenital malformations and adverse neurodevelopmental outcomes. ASMs were classified as ''Established Low Risk'' (lamotrigine, levetiracetam), ''Possible Risk/Inadequate Data'' (carbamazepine, phenobarbital, phenytoin), and ''Established High Risk'' (valproic acid). Prescription patterns were examined in relation to demographic and clinical characteristics. Results: Among 1,975 individuals with epilepsy, 685 were people of childbearing potential. Approximately 34.9% met criteria for probable or definite NCC. Most ASM prescriptions were in the ''Possible Risk/Inadequate Data'' category (87.0%), and 12.8% received ''Established High Risk'' medications. In multivariable analysis, high-risk prescribing was associated with prior ASM use and polytherapy. Discussion: People of childbearing potential with epilepsy were predominantly treated with carbamazepine, phenytoin, phenobarbital, and valproate, reflecting local ASM availability. Despite evidence supporting lamotrigine and levetiracetam in pregnancy, prescribing patterns reflect local formulary constraints. These findings highlight a gap between guideline recommendations and real-world prescribing in resource-limited settings, underscoring the need for context-specific treatment strategies.

16.
arXiv (quant-ph) 2026-06-17

Coupled-Mode Equations with Arbitrary Mode Combinations for Kinetic-Inductance Superconducting Traveling-Wave Parametric Devices: Theory and Experimental Validation

arXiv:2606.17264v1 Announce Type: cross Abstract: The coupled-mode equations (CMEs) have proven very successful in describing parametric processes in nonlinear optics. More recently, the same formulation has been used to model microwave superconducting parametric amplifiers and frequency multipliers. However, when applied to the microwave regime, not all assumptions remain valid and losses play a more dramatic role. Here, we revisit the CMEs applied to traveling-wave superconducting amplifiers to include losses and provide a formulation that enables their systematic derivation for any combination of traveling waves. As examples, we discuss the impact of unwanted harmonics and intermodulation products on parametric amplification, as well as harmonic generation. We verify that, if not properly accounted for, device performance can deviate considerably from the ideal case. Furthermore, using a superconducting CPW-based artificial transmission line and combining an independent experimental determination of its nonlinear parameter $I'_*$ with simulations of its linear properties, we obtain a parameter-free validation of this formulation. The nonlinear parameter was determined to be $I'_* \approx 27$ mA which, surprisingly, scales with the theoretical depairing current and not with the much smaller critical current of the device. For the validation, we measured multiple-harmonic generation and found excellent agreement between theory and experiment. The fact that $I'_* \gg I_C$ has direct implications for device design.

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

DAM-VLA: Decoupled Asynchronous Multimodal Vision Language Action model

Vision-language-action (VLA) models inherit a shared synchronous clock from vision-language pretraining, processing every input at one rate. This is misaligned with physical interaction, where a high-frequency modality changes at hundreds of hertz, vision evolves more slowly, and language stays constant across an episode. A synchronous VLA oversamples slow modalities, undersamples fast ones, and caps action generation at the lowest effective frequency. We hypothesize that decoupling temporal processing per modality, letting each update and retain information at its own sensor rate, yields stronger representations and more robust control. We present DAM-VLA, which maintains per-modality latent buffers refreshed at sensor rates and read continuously by the action head, integrating new high-frequency modalities through gated cross-attention that leaves the pretrained backbone intact. Across seven contact-rich real-world manipulation tasks, DAM-VLA more than doubles the average success rate of the strongest synchronous baseline (95.2\% vs.\ 40.95\%) while sustaining smooth, reactive 100\,Hz control. Project website: \href{https://intuitive-robots.github.io/DAM-VLA/}{intuitive-robots.github.io/DAM-VLA/}

18.
arXiv (CS.CV) 2026-06-15

Generation of Maximal Snake Polyominoes Using a Deep Neural Network

Maximal snake polyominoes are difficult to study numerically in large rectangles, as computing them requires the complete enumeration of all snakes for a specific rectangle size, which corresponds to a brute force algorithm. This hinders the study of maximal snakes in larger rectangles. Moreover, most enumerable snakes lie in small rectangles, obscuring large-scale patterns. In this paper, we investigate the contribution of a deep neural network to the generation of maximal snake polyominoes from a data-driven training, where the maximality and adjacency constraints are not encoded explicitly, but learned. To this extent, we experiment with a denoising diffusion model, which we referred as Structured Pixel Space Diffusion (SPS Diffusion). We find that SPS Diffusion generalizes from small rectangles to larger ones, generating valid snakes up to 28x28 squares and producing maximal snake candidates on squares close to the current computational limit. The model is, however, prone to errors such as branching, cycles, or multiple snake components. Overall, the diffusion model is promising and suggests that complex combinatorial objects can be understood by deep neural networks, which is useful in their investigation.

19.
medRxiv (Medicine) 2026-06-15

Modelling the public-health impact of indoor air quality interventions on respiratory virus transmission

Respiratory virus transmission occurs in indoor settings where ventilation, occupancy, and dwell time determine exposure levels. Improving indoor air quality (IAQ) therefore could help reduce disease burden associated with respiratory viruses, yet its population-level impact remains poorly quantified. Here, we develop an individual-based transmission modelling framework that links within-location airborne dynamics to individual infection risk and population-level spread, whilst explicitly incorporating heterogeneity in ventilation and baseline indoor air quality across locations. We use this modelling approach to evaluate IAQ-improving interventions (air-quality interventions or AQIs), using hypothetical endemic and pandemic pathogen archetypes with properties similar to SARS-CoV-2 and influenza, and evaluate how effects on key epidemiological metrics (such as annualized incidence and epidemic final size) depend on AQI coverage, efficacy and allocation strategy. At 20% AQI intervention coverage and 80% efficacy, annualized incidence was reduced by approximately 7.2% for an endemic 'SARS-CoV-2-like' respiratory virus, and 17.0% for an endemic 'influenza-like' virus; at 60% coverage (80% efficacy) the reductions were 26.3% and 56.4%, respectively. Targeting AQI installation to the highest-risk locations outperformed random allocation: for SARS-CoV-2-like transmission, 20% coverage at 80% efficacy cut absolute incidence by 10.8% when targeted versus 7.2% when random; for influenza-like transmission, this comparison was 28.9% versus 17.0%. In epidemic scenarios, random installation at 40% coverage and 60% efficacy reduced final size by 23.7% (influenza-like) versus 6.3% (SARS-CoV-2-like). These results support treating clean indoor air as core public-health infrastructure and prioritising risk-based deployment of IAQ-improving interventions to maximise population-level benefit within budgetary and operational constraints.

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

A Three-Layer Framework for AI in Scientific Discovery

Authors:

arXiv:2606.13566v1 Announce Type: new Abstract: Current discussions of AI in scientific discovery are often dominated by two visible capabilities: search over existing knowledge and execution through optimization, simulation, and automation. Both are important, but neither fully captures the central act of discovery: the formation and evolution of models. This paper proposes a three-layer view of AI in discovery. Layer 1 is search and retrieval by large language models. Layer 2, as the main innovation of this paper, is model formation through qualitative reasoning: the capacity to recognize when a current framework is structurally inadequate and to understand the problem within a broader representational space, not through trial and error, but through structural insight into what is missing and where it can be found. Layer 3 is execution, optimization, and refinement. The main claim is that Layer 2 is both the most important and the least developed. Search without model formation remains confined to inherited frameworks, while execution without conceptual revision only amplifies an existing formulation. We illustrate Layer 2 reasoning through three case studies: S. S. Chern's intrinsic proof of the Gauss-Bonnet theorem, the resolution of the Nesterov Accelerated Gradient convergence problem via Lyapunov functions, and the autonomous disproof of the Erdos unit distance conjecture by OpenAI in 2026. Each case exhibits the same structural signature: a framework that had become inadequate, a missing conceptual object, and a resolution found in an unexpected neighboring field.

21.
arXiv (CS.LG) 2026-06-16

InfoNCE Induces Gaussian Distribution

arXiv:2602.24012v2 Announce Type: replace Abstract: Contrastive learning has become a cornerstone of modern representation learning, allowing training with massive unlabeled data for both task-specific and general (foundation) models. A prototypical loss in contrastive training is InfoNCE and its variants. In this work, we show that the InfoNCE objective induces Gaussian structure in representations that emerge from contrastive training. We establish this result in two complementary regimes. First, we show that under certain alignment and concentration assumptions, projections of the high-dimensional representation asymptotically approach a multivariate Gaussian distribution. Next, under less strict assumptions, we show that adding a small asymptotically vanishing regularization term that promotes low feature norm and high feature entropy leads to similar asymptotic results. We support our analysis with experiments on synthetic and CIFAR-10 datasets across multiple encoder architectures and sizes, demonstrating consistent Gaussian behavior. This perspective provides a principled explanation for commonly observed Gaussianity in contrastive representations. The resulting Gaussian model enables principled analytical treatment of learned representations and is expected to support a wide range of applications in contrastive learning.

22.
arXiv (CS.AI) 2026-06-16

PolyKV: Heterogeneous Retention and Allocation for KV Cache Compression

arXiv:2606.15157v1 Announce Type: cross Abstract: KV cache compression is essential for reducing the memory cost of long-context large language model inference. Existing approaches, however, typically apply a single compression policy and a uniform cache budget across all transformer layers. This uniform design ignores the fact that different layers can play different roles during prefill and decoding, and may therefore require different eviction strategies and cache capacities. We present PolyKV, a layer-wise KV cache optimization framework that considers design space with method selection and budget allocation. PolyKV routes each layer to a suitable KV compression policy based on layer-level signals, while assigning non-uniform budgets under a fixed total budget. This formulation enables heterogeneous compositions of existing KV cache methods. Experiments on LLaMA-3.1-8B and Qwen3-8B show that, under the same 512-token average KV budget, PolyKV recovers 54.5% and 25.7% of the LongBench performance gap between the strongest single-policy baseline and FullKV, respectively. Across 128-1024 budget sweep, PolyKV consistently improves over the strongest baseline by 1.7%-6.4%, corresponding to 40.0%-54.5% recovery of the FullKV gap.

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

When Do We Need LLMs? A Diagnostic for Language-Driven Bandits

arXiv:2604.05859v2 Announce Type: replace Abstract: We study Contextual Multi-Armed Bandits (CMABs) for non-episodic decision-making problems where the context includes both textual and numerical information (e.g., recommendation systems, dynamic portfolio adjustments, offer selection; all frequent problems in finance). While Large Language Models (LLMs) are increasingly applied to these settings, utilizing LLMs for reasoning at every decision step is computationally expensive, and uncertainty estimates are difficult to obtain. To address this, we introduce LLMP-UCB, a bandit algorithm that derives uncertainty estimates from LLMs via repeated inference. However, our experiments demonstrate that lightweight numerical bandits operating on text embeddings (dense or Matryoshka) match or exceed the accuracy of LLM-based solutions at a fraction of their cost. We further show that embedding dimensionality is a practical lever on the exploration-exploitation balance, enabling cost-performance tradeoffs without prompt complexity. Finally, to guide practitioners, we propose a geometric diagnostic based on the arms' embeddings to decide when to use LLM-driven reasoning versus a lightweight numerical bandit. Our results provide a principled deployment framework for cost-effective, uncertainty-aware decision systems with broad applicability across AI use cases.

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

APCyc: Property-Informed Design of Cyclic Peptides via Automated Cyclization

arXiv:2606.12991v1 Announce Type: new Abstract: Cyclic peptides represent a promising class of therapeutic compounds in modern drug discovery, often offering improved stability and binding affinity. However, the de novo design of cyclic peptides remains challenging because methods must identify pocket-adaptive cyclization patterns and linkage sites while simultaneously controlling drug-relevant properties. This challenge is particularly pronounced for recent generative models trained predominantly on linear peptide data, which may fail to capture cyclization-specific constraints. To address the limitation, we introduce APCyc, a target-aware de novo cyclic peptide generation framework that explicitly models cyclization and jointly optimizes multiple essential physicochemical properties. By using an expanded residue vocabulary and explicitly encoding cyclization-site and linkage-type information, APCyc learns cyclization-aware representations and leverages Bayesian posterior guidance to steer sampling toward cyclic peptides satisfying multiple property objectives. Experimental results demonstrate that our model learns target-dependent cyclization preferences, and enables effective and controllable multi-property optimization for cyclic peptide design. The source code of this paper is available at https://github.com/HKUSTGZ-ML4Health-Lab/APCyc.