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01.
arXiv (CS.CV) 2026-06-18

Cosmos 3: Omnimodal World Models for Physical AI

We introduce Cosmos 3, a family of omnimodal world models designed to jointly process and generate language, image, video, audio, and action sequences within a unified mixture-of-transformers architecture. By supporting highly flexible input-output configurations, Cosmos 3 seamlessly unifies critical modalities for Physical AI – effectively subsuming vision-language models, video generators, world simulators, and world-action models into a single framework. Our evaluation demonstrates that Cosmos 3 establishes a new state-of-the-art across a diverse suite of understanding and generation tasks, demonstrating omnimodal world models as scalable, general-purpose backbones for embodied agents. Our post-trained Cosmos 3 models were ranked as the best open-source Text-to-Image and Image-to-Video models by Artificial Analysis, and the best policy model by RoboArena at the time the technical report was written. To accelerate open research and deployment in Physical AI, we make our code, model checkpoints, curated synthetic datasets, and evaluation benchmark available under the Linux Foundation's OpenMDW-1.1 License at https://github.com/nvidia/cosmos and https://huggingface.co/collections/nvidia/cosmos3. The project website is available at https://research.nvidia.com/labs/cosmos-lab/cosmos3.

02.
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.

03.
arXiv (quant-ph) 2026-06-15

Computational regimes in matrix-product-state-based quantum trajectory simulations

arXiv:2606.13779v1 Announce Type: new Abstract: Efficient simulation of open quantum systems is central to modeling noisy quantum hardware and many-body dynamics. In trajectory-based tensor network methods, cost is often associated with trajectory-level quantities such as entanglement growth or bond dimension. However, the total cost of a fixed-accuracy simulation also depends on statistical sampling, and the interplay between per-trajectory complexity and sampling effort remains poorly understood. Here we introduce a cost-resolved framework for matrix product state (MPS)-based quantum trajectory simulations that decomposes total cost into memory per trajectory, runtime per trajectory, and sampling effort. We show that physically equivalent stochastic unravelings of the same Lindblad dynamics do not necessarily reduce total cost, but instead redistribute cost between trajectory complexity and statistical convergence. This trade-off is quantified by two dimensionless inflation factors: a bond dimension inflation $\alpha$ and a sampling inflation $\kappa$, which together determine the preferred unraveling under hardware-dependent memory and parallelism constraints. We provide a practical protocol for extracting $(\alpha,\kappa)$ from modest pilot simulations and demonstrate it using benchmarks across multiple noise channels. The resulting decision maps show that the computationally favorable unraveling can change with noise strength, time-step resolution, system size, and available parallelism. These results establish unraveling choice as a hardware-aware simulation design problem rather than an intrinsic optimization of trajectory entanglement alone.

04.
medRxiv (Medicine) 2026-06-11

The impact of pre-stroke statin use on baseline corrected infarct volume and collateral perfusion

Stroke is a leading cause of disability and mortality worldwide, with ischaemic stroke the most prevalent type. Statins, used for cholesterol management, have demonstrated benefits in reducing stroke risk and improving outcomes in preclinical studies. However, the impact of pre-stroke statin use on stroke outcomes remain inconsistent. In this study, we aim to evaluate whether pre-stroke statin use is associated with greater volume of salvaged tissue and improved cerebral collateral perfusion. A retrospective analysis was conducted using data from 281 patients presenting with acute ischemic stroke to the John Hunter Hospital between May 2015 and May 2020. Patients were grouped based on pre-stroke statin use, and clinical variables, including infarct volume and collateral perfusion, were assessed. The primary outcome was salvage volume derived from baseline perfusion lesion volume minus infarct volume at follow-up. Collateral perfusion was measured by the hypoperfusion volume defined by delay time (DT)>6 seconds divided by the hypoperfusion volume defined by DT >2 seconds. Patients on statins at admission were significantly older and had more comorbidities. No significant association was found between pre-stroke statin use and salvage volume or collateral perfusion after adjusting for covariates. Larger initial infarct core was a significant predictor of salvage volume due to larger salvageable tissue volume at baseline. These findings indicate that pre-morbid statin use is not associated with larger salvage volume or improved cerebral collateral perfusion.

05.
arXiv (quant-ph) 2026-06-15

Fourier analysis of quantum neural network with non-linear data embedding

arXiv:2606.14206v1 Announce Type: new Abstract: Fourier analysis has become a crucial tool for understanding the expressivity of Variational Quantum Circuit (VQC) models, as well as an important indicator of barren plateaus (BP). While existing literature has only studied angle-embedded VQCs in a noiseless environment, here we develop the Fourier analysis of VQCs with non-linear data embedding, with particular focus on amplitude embedding, which provides a naturally compact encoding scheme. We first investigate a subtle difference in the domain of input features within amplitude embedding that leads to a distinct expressivity of the zero-frequency Fourier coefficient. By assuming that the ensemble of unitaries generated from the parameter space forms at least a 2-design with respect to the unitary group, we derive, via Weingarten calculus, that the mean of the Fourier coefficients is concentrated at zero, and the variance scales at an exponentially decaying order with respect to the multi-dimensional frequency magnitude. When a noise channel with unitary Kraus operators and probabilities $\{p_k\}$ is taken into account, the variance is further suppressed by a factor $\left(\sum_k p_k^2\right)^{Q}

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

A Unified Framework for Runtime Verification and Model-Based Diagnosis in LOLA

arXiv:2606.23720v1 Announce Type: cross Abstract: We present an integrated framework that unifies runtime verification and model-based diagnosis within the stream specification language LOLA. By encoding system descriptions, component health states, and observations into a single stream-based formalism, the approach enables continuous, online fault localization directly alongside fault detection, without requiring separate toolchains. The framework supports both time-invariant and transient faults, and naturally accommodates nondeterministic observations.

07.
arXiv (quant-ph) 2026-06-15

Emission of time-ordered photon pairs from a coherently-driven Kerr microcavity

arXiv:2601.06468v2 Announce Type: replace-cross Abstract: Weakly-interacting many-body systems possess remarkable quantum properties that are essential components of quantum technologies, and constitute a topic of fundamental interest. Here we show that in a solid-state nonlinear microcavity embedding discrete modes of exciton-dressed photons, we can isolate a single eigenmode of quantum fluctuations from the much brighter coherent fraction of the field. In this regime, we perform frequency- and time-resolved correlations measurements between photons on the red and blue side of the fluctuations spectrum. When the average number of fluctuation quanta is smaller than one, we observe the formation of large pairwise time-ordered correlations: red photon first and blue photon second. We show that this peculiar time-ordering correlation emerges spontaneously from the interplay between frequency-resolved detection, and the non-trivial internal quantum structure of the elementary fluctuations.

08.
arXiv (quant-ph) 2026-06-16

Minimum measurements quantum protocol for band structure calculation

arXiv:2511.04389v2 Announce Type: replace Abstract: Protocols for quantum measurement are an essential part of quantum computing. Measurements are no longer confined to the final step of computation but are increasingly embedded within quantum circuits as integral components of noise-resilient algorithms. However, each observable typically requires a distinct measurement basis, often demanding a different circuit configuration. As the number of such configurations typically grows with the number of qubits, measurements constitute a major bottleneck. Focusing on electronic structure calculations in crystalline systems, we propose a measurement protocol that restricts the required measurement configurations to an absolute minimum of just three, independent of the number of qubits. This makes it one of the few known protocols that do not scale with qubit number. In particular, we derive the measurement protocol from the symmetries of tight-binding (TB) Hamiltonians and implement it within the Orthogonal-Ansatz Variational Quantum Eigensolver (OA-VQE) algorithm. We demonstrate its performance on three systems, namely a two-dimensional CuO$_2$ square lattice (3 qubits), bilayer graphene with hexagonal (Honeycomb) lattice (4 qubits) and three-dimensional diamond lattice (10 qubits). Beyond tight-binding systems, the protocol can be extended to enable efficient initial state preparation for many-body Hamiltonians, such as multi-orbital Hubbard models in a momentum space.

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

TIGER: Inverting Transformer Gradients via Embedding-Subspace Distance Optimization

arXiv:2606.18312v1 Announce Type: cross Abstract: Federated learning allows multiple clients to jointly train a shared model by sending gradient updates to a central server while keeping raw inputs local. However, prior gradient inversion attacks show that these updates can reveal enough information to reconstruct client inputs. Existing attacks on transformers either optimize dummy inputs to match the true client updates, which is costly and unstable for modern models, or exploit the low rank of attention gradients to identify a subspace containing the true layer embeddings, followed by a discrete membership test for candidate tokens. However, this token test is brittle under numerical noise, i.e., from quantization or Differential Privacy (DP), and scales poorly for encoder models with non-causal attention. We introduce TIGER, a continuous gradient inversion attack that turns this subspace signal into a differentiable objective. Instead of searching over tokens or matching full gradients, TIGER directly optimizes token embeddings to minimize their distance to the subspace. Our experiments demonstrate that on encoder-only models, TIGER substantially improves both reconstruction quality and runtime over existing attacks, while on decoder models, TIGER is more robust than prior subspace-based attacks, enabling the first successful reconstructions in DP-defended federated learning settings.

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

Privacy from Symmetry: Orthogonally Equivariant Transformers for LLM Inference

arXiv:2606.16461v1 Announce Type: new Abstract: Running large language models locally is often impractical, pushing inference on sensitive text to third-party providers. Split inference partially mitigates this by keeping tokens on the client and sending only hidden representations, but these representations can still be recovered via nearest-neighbor search against the public embedding table. We propose an orthogonal obfuscation procedure in which the client multiplies embeddings by a secret orthogonal matrix before transmission. To enable correct inference under arbitrary rotations, we introduce ConjFormer, a transformer variant that is exactly $\mathrm{O}(d)$-equivariant via a lightweight normalization change (scalar RMSNorm) together with blockwise orthogonal conjugation of all linear weights. As a result, the server performs the full forward pass entirely in the rotated basis and never observes unrotated hidden states. Experiments on GPT-2 and Llama 3.2 1B models fine-tuned on PubMed show that orthogonal obfuscation eliminates direct cosine nearest-neighbor inversion and reduces token recovery from over 35% top-10 to at most 1.3%, while increasing perplexity by only 0.4% after fine-tuning. These results indicate that enforcing symmetry at the architectural level can provide a practical defense for privacy-preserving LLM inference without noise injection or heavy cryptographic machinery.

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

NTIRE 2024 Challenge on Image Super-Resolution (x4): Methods and Results

This paper reviews the NTIRE 2024 challenge on image super-resolution ($\times$4), highlighting the solutions proposed and the outcomes obtained. The challenge involves generating corresponding high-resolution (HR) images, magnified by a factor of four, from low-resolution (LR) inputs using prior information. The LR images originate from bicubic downsampling degradation. The aim of the challenge is to obtain designs/solutions with the most advanced SR performance, with no constraints on computational resources (e.g., model size and FLOPs) or training data. The track of this challenge assesses performance with the PSNR metric on the DIV2K testing dataset. The competition attracted 199 registrants, with 20 teams submitting valid entries. This collective endeavour not only pushes the boundaries of performance in single-image SR but also offers a comprehensive overview of current trends in this field.

12.
arXiv (quant-ph) 2026-06-17

Tungsten Germanide Superconducting Nanowire Single-Photon Detectors with Saturated Internal Detection Efficiency at Wavelengths up to 29 {\mu}m

arXiv:2511.20868v2 Announce Type: replace-cross Abstract: Superconducting nanowire single-photon detectors (SNSPDs) are among the most sensitive single-photon detectors available and have the potential to transform fields ranging from infrared astrophysics to molecular spectroscopy. However, extending their performance into the mid-infrared spectral region - crucial for applications such as exoplanet transit spectroscopy and vibrational fingerprinting of molecules - has remained a major challenge, primarily due to material limitations and scalability constraints. Here, we report on the development of SNSPDs based on tungsten germanide, a novel material system that combines high mid-infrared sensitivity with compatibility for large-scale fabrication. Our detectors exhibit saturated internal detection efficiency at wavelengths up to 29 {\mu}m, while using 2.7x thicker films (8 nm vs 3 nm) and up to 4.5x wider nanowires (360 nm vs 80 nm) compared to mid-infrared-optimized SNSPDs fabricated from tungsten silicide. This advance will enable scalable, high-performance single-photon detection in a spectral region that was previously inaccessible, opening new frontiers in remote sensing, thermal imaging, environmental monitoring, molecular physics, and astronomy.

13.
arXiv (CS.CV) 2026-06-19

3D Scene Graphs: Open Challenges and Future Directions

3D Scene Graphs (3DSGs) have emerged as a powerful representation for spatial AI by combining geometric grounding with semantic and relational abstractions of the environment. Their expressiveness has made them relevant to a broad range of problems in robotics and computer vision, including manipulation, navigation, task planning, scene understanding, and many others. However, the field remains fragmented: different communities adopt distinct formulations, construction pipelines, and evaluation protocols, making it difficult to compare methods, identify common assumptions, and assess remaining challenges for robust real-world deployment. This survey provides a unified and critical review of 3DSGs, with particular emphasis on open challenges and future directions. We first formalize 3DSGs under a common definition and analyze the principal modeling choices that characterize existing formulations, including node and edge attributes, hierarchical structure, dynamic scene representations, and affordance-aware extensions. We then review how 3DSGs are built from raw sensory observations, discussing the most common terminologies, conventions, and techniques. Finally, we examine downstream applications and evaluation strategies, from intrinsic graph quality to task-level performance. To support the community, we also provide a dedicated website that organizes and extends the surveyed content, accessible at https://3dscenegraphs.com/.

15.
arXiv (CS.AI) 2026-06-17

Beyond Parallel Sampling: Diverse Query Initialization for Agentic Search

arXiv:2606.17209v1 Announce Type: new Abstract: Test-time scaling for agentic search typically increases depth (i.e., more turns and tokens per trajectory) or breadth (i.e., more parallel rollouts). Here we focus on breadth scaling, showing that standard parallel sampling yields diminishing returns, tracing this to query redundancy at the first turn. When models issue similar first queries across rollouts, the threads retrieve overlapping evidence, and subsequent turns are conditioned on this shared retrieval. We address this limitation with DivInit, a training-free intervention at the first turn. Rather than sampling k independent first queries, DivInit draws n candidates from a single call, picks k < n diverse seeds, and runs them as parallel trajectories. Across five open-weight models and eight benchmarks, DivInit consistently improves over standard parallel sampling, with average gains of five to seven points on multi-hop QA at matched compute. Code available at https://github.com/cxcscmu/diverse-query-initialization

16.
Nature (Science) 2026-06-22

Isotopic evidence for a cold and distant origin of 3I/ATLAS

Interstellar objects provide the only directly observable samples of icy planetesimals formed around other stars, and can therefore provide insight into the diversity of physical and chemical conditions occurring during exoplanet formation1−3. Here we report isotopic measurements of the interstellar comet 3I/ATLAS, which reveal an elemental composition unlike any Solar System body. The water in 3I/ATLAS is enriched in deuterium, at a level of D/H = (0.98&nbsp;±&nbsp;0.06)%, which is more than an order of magnitude higher than in known comets, while its range of 12C/13C ratios (141–191 for CO2 and 123–172 for CO) exceeds typical values found in the Solar System, as well as nearby interstellar clouds and protoplanetary disks. Such extreme isotopic signatures indicate formation at temperatures &nbsp;≲&nbsp;30 K in a relatively metal-poor environment. When interpreted with respect to models for Galactic chemical evolution, the carbon isotopic composition implies that 3I/ATLAS may have accreted as long ago as 12 billion years, following a period of intense, early star formation. 3I/ATLAS thus represents a preserved fragment of an ancient planetary system.

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

Addressing Detail Bottlenecks in Latent Diffusion for RGB-to-SWIR Image Translation

Latent diffusion models (LDMs) enable efficient image-to-image translation but discard fine spatial details during compression, degrading downstream perception tasks. We identify two bottlenecks: the autoencoder, which loses spatial information, and the conditioning pathway, which further degrades the source signal through naive downsampling. We propose two lightweight, backbone-agnostic fixes: a Source-Conditioned Autoencoder (SCAE) that injects high-resolution source features into the decoder via skip connections, and a Learnable Guidance Encoder (LGE) that replaces naive downsampling with a learned conditioning signal. Evaluated on RGB-to-SWIR translation for driving scenes with two denoiser backbones (U-Net and DiT), our approach improves detection mAP by up to 2x over the latent diffusion baseline, with up to 3.4x gains on small objects (COCO-small,

18.
medRxiv (Medicine) 2026-06-22

Building accessible resources to empower communities: the case of the Lupus Mexican Registry

Motivation: Although SLE data in Latin America is increasing, clinical datasets remain difficult to access and interpret, highlighting the need for accessible tools that support data-driven precision medicine, citizen science, and public health initiatives. Results: We developed a user-friendly platform that enables us to explore LupusRGMX data through interactive queries, report generation, statistical modeling, and comprehensive insights. This resource supports community-oriented research, improves the visibility of underrepresented populations in lupus research, and provides a useful tool to enhance data accessibility. Availability and implementation: Developed in R using Shiny and bslib for interactive visualization and interface design. Available at https://github.com/NeuroGenomicsMX/Lupus_App_2.0 and https://lupusrgmx.liigh.unam.mx/shiny/lupus/

19.
arXiv (CS.AI) 2026-06-11

From Consumption to Reflection: Designing Human-AI Relations for Stable Reasoning

arXiv:2606.11195v1 Announce Type: cross Abstract: Large language models (LLMs) have transformed how humans access information, but not how we reason with it. Their fluency accelerates consumption while bypassing the slow, reflective processes that underpin sound judgment. This paper introduces Relational Reflective Intelligence (RRI), an inference-time governance layer that operationalizes reflection through auditable reasoning loops. RRI operates not inside the model but around it, providing a practical structure for stable, auditable reasoning between humans and LLMs. The core premise is that LLMs inherit cognitive vulnerabilities similar to those that shape human thought: reliance on intuitive shortcuts, confusion between representation and reality, and a preference for coherence over falsification. When humans and models share these tendencies, their errors compound. We refer to this as relational drift, a failure that arises from interaction rather than from the model alone. Addressing this requires a shift from modeling relations between words to structuring relations between model outputs and human reasoning. RRI provides this missing layer through three components: the Rose-Frame, which identifies likely breakdowns in reasoning; the Architect's Pen, which introduces targeted reflection steps at critical moments; and an inference-time workflow that embeds these steps without retraining the model. Together, these elements transform human-AI interaction into a joint reasoning system with explicit checkpoints, conflict surfacing, and an auditable trail of assumptions. Rather than making machines think like humans or forcing humans to reason like machines, RRI creates a structured interaction in which both compensate for each other's limitations. It reframes AI safety as a cognitive architecture problem, where reliable decisions depend on embedding reflection directly into the interaction process.

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

FALCON: Transforming Cyber Threat Intelligence into Deployable IDS Rules with Self-Reflection

Signature-based Intrusion Detection Systems (IDS) detect malicious activity by matching network or host events against predefined rules. Security analysts manually develop these rules from Cyber Threat Intelligence (CTI). As threats evolve, this manual pipeline faces two bottlenecks. Before authoring a new rule, an analyst must reconcile the incoming CTI with the existing rule base and determine whether to create, update, or retire one. This process is challenging due to the representational differences between the CTI and Rule formats. This gap limits the effectiveness of keyword- and embedding-based search, making rule reconciliation cognitively demanding and, in turn, contributing to "rule bloat". Second, automated verification of a new rule is inherently difficult as zero-day threats lack ground truth from simulated testing. Hence, standard metrics cannot prove that a rule semantically adheres to the CTI, and the use of LLMs leads to non-deterministic behavior. To address these challenges, we introduce FALCON, an agentic framework for CTI-grounded rule retrieval, generation, and validation. At its core, a novel CTI-Rule semantic scorer, quantifies the functional alignment between a CTI and a rule; the same signal drives a retriever that surfaces relevant deployed rules and a ground-truth-free validator that scores generated ones. Around it, a generation pipeline produces deployable rules from CTI in real time and refines them through self-reflective syntactic, semantic, and performance validators. Across network (Snort) and host-based (YARA) platforms on a purpose-built CTI-Rule dataset, FALCON attains a mean relevance of 0.72 (approx), with 84% inter-rater agreement among cybersecurity analysts, underscoring the promise of real-time security automation.

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

Learning Topological Representations for Molecular Dynamics

arXiv:2606.14737v1 Announce Type: cross Abstract: Molecular dynamics (MD) simulations generate trajectories in a high-dimensional configuration space whose analysis critically depends on molecular descriptors, typically handcrafted observables or learned kinetic embeddings. Designing descriptors that are both expressive and broadly applicable, however, remains challenging. We study persistent homology (PH) as a general-purpose representation for MD and introduce the masked Flood complex, a protein-tailored modification of a recently introduced simplicial complex construction that emphasizes inter-residue structure at low computational cost. Vectorized persistence diagrams then provide information-rich, geometry-aware summaries of protein conformations, which we evaluate on protein class prediction, frame-level observable regression, and Markov state model (MSM) estimation from learned low-dimensional coordinates in a single shared representation space. Results on the mdCATH dataset show that PH-based descriptors are competitive across tasks, with masked Flood PH yielding the most consistent overall performance. Further, when using topologically-informed MSMs as a drop-in replacement within the recent MarS-FM framework for generative modeling of protein conformations, we obtain consistently better ensemble statistics than MSMs based on physical observables. Finally, we explore the transferability of the generative model to qualitatively different, fast folding, proteins.

22.
arXiv (quant-ph) 2026-06-11

Circulators Based on Coupled Quantum Anomalous Hall Insulators and Resonators

arXiv:2505.07770v2 Announce Type: replace Abstract: Integrated plasmonics is advancing rapidly, enabling a wide range of functionalities to be incorporated onto a single chip. Applications span information processing, computation, quantum sensing, and dark-matter detection. This progress has driven the development of integrated non-reciprocal devices, which are essential for preventing unwanted feedback that can degrade system performance. While non-reciprocal devices have been realized in edge magnetoplasmon materials via classical interference effects, their operation is often limited by the input power range. Here, we demonstrate that topological circulators utilizing asymmetric coupling offer improved input power range, isolation, and insertion loss. In this configuration, we demonstrate the coupling between a chiral edge magnetoplasmonic resonator and a pair of LC resonators is well described by an effective non-Hermitian two-site Hatano-Nelson model with asymmetric directional couplings, resulting in nonreciprocal behavior. The coherent photon-plasmon interaction enables a circulator with up to 50 dB of isolation across a broad range of excitation power. These results suggest that magnetic topological insulators provide a promising platform for realizing asymmetric non-Hermitian couplings at radio frequencies and for exploring regimes of strong directional suppression and possible exceptional-point physics. More broadly, they highlight the potential of topological-material-based microwave devices for future integration with superconducting quantum information platforms.

23.
arXiv (CS.LG) 2026-06-11

Open Materials Generation with Inference-Time Reinforcement Learning

arXiv:2602.00424v2 Announce Type: replace Abstract: Continuous-time generative models for crystalline materials enable inverse materials design by learning to predict stable crystal structures, but incorporating explicit target properties into the generative process remains challenging. Policy-gradient reinforcement learning (RL) provides a principled mechanism for aligning generative models with downstream objectives but typically requires access to the score, which has prevented its application to flow-based models that learn only velocity fields. We introduce Open Materials Generation with Inference-time Reinforcement Learning (OMatG-IRL), a policy-gradient RL framework that operates directly on the learned velocity fields and eliminates the need for the explicit computation of the score. OMatG-IRL leverages stochastic perturbations of the underlying generation dynamics preserving the baseline performance of the pretrained generative model while enabling exploration and policy-gradient estimation at inference time. Using OMatG-IRL, we present the first application of RL to crystal structure prediction (CSP). Our method enables effective reinforcement of an energy-based objective while preserving diversity through composition conditioning, and it achieves performance competitive with score-based RL approaches. Finally, we show that OMatG-IRL can learn time-dependent velocity-annealing schedules, enabling accurate CSP with order-of-magnitude improvements in sampling efficiency and, correspondingly, reduction in generation time. The OMatG-IRL code is included in a new release of the Open Materials Generation (OMatG) framework available at https://github.com/FERMat-ML/OMatG.

24.
bioRxiv (Bioinfo) 2026-06-22

PanRes: A database of latent and acquired antimicrobial resistance allowing 3D-based protein homology search

Antimicrobial resistance databases are central to genomic surveillance, but resistance determinants remain distributed across resources with different scopes, structures, and annotations. We developed PanRes, a curated resistance database of 11,717 genes integrating acquired and latent determinants of antibiotic, biocide, and metal resistance within a unified ontology. We predicted representative protein structures and clustered them by structural similarity, grouping proteins into 598 structurally conserved clusters coherent despite sequence divergence. Their structure-guided alignments were used to build Hidden Markov Models (HMMs) for remote homology search. In wastewater metagenomes from seven European cities, PanRes 3D-based HMMs expanded detection beyond high-confidence BLAST, with 35.2% of retained hits identified only by the HMMs and generally showing greater divergence from known proteins. For beta-lactamases, several proteins retained beta-lactamase-like folds and catalytic geometry despite weak sequence similarity. PanRes is available through an interactive web platform (https://panres.rambio.dk/), a structure-informed resource for exploring the whole resistome.

25.
medRxiv (Medicine) 2026-06-15

Artificial Intelligence-Based Detection of Airway Mucus Plugs on CT and Associations With Clinical Outcomes in COPDGene

RATIONALE: Airway mucus plugging is a clinically relevant manifestation of airway pathology in chronic obstructive pulmonary disease (COPD) and is associated with increased mortality even in early disease; however, visual computed tomography (CT) assessment is subjective and labor intensive. OBJECTIVES: To develop an AI-based quantitative CT method for automated detection of airway mucus plugging and evaluate associations with physiologic impairment and clinical outcomes. METHODS: Inspiratory CT scans from 8,971 COPDGene Phase 1 (GOLD 0-4 and PRISm) participants were analyzed. An AI-based framework combining 3D airway segmentation discontinuities and convolutional neural network classification identified mucus plug obstructions, yielding mucus plug burden (total plug count). Associations with outcomes were evaluated using covariate-adjusted models. MEASUREMENTS AND MAIN RESULTS : Higher mucus plug burden was associated with lower post-bronchodilator FEV % predicted ({rho} = -0.41; P < 0.001), greater air trapping (LAA < -856 HU; {rho} = 0.33; P < 0.001), worse health status (SGRQ; {rho} = 0.31; P < 0.001), and shorter 6-minute walk distance ({rho} = -0.26; P < 0.001). Among GOLD 1-4 participants, mucus plug presence was independently associated with increased all-cause mortality (adjusted hazard ratio, 1.28; P < 0.005) and exacerbation frequency (adjusted incidence rate ratio, 1.32; P < 0.005). Plug presence was also associated with increased respiratory mortality across GOLD categories and cardiovascular mortality in GOLD 1-2. CONCLUSIONS: AI-based quantitative CT assessment of airway mucus plugging provides a scalable, reproducible measure associated with physiologic impairment and adverse outcomes in COPD, supporting its role in risk stratification and future therapeutic studies.