Explore the Frontier of Global Academia

01.

arXiv (CS.CL) 2026-06-12 DOI: arXiv:2606.12916

MDForge: Agentic Molecular Dynamics Pipeline Design under Sparse Simulator Feedback

Authors:

Zehong Wang↗Yijun Ma↗Connor R. Schmidt↗Tianyi Ma↗Weixiang Sun↗Ziming Li↗Xiaoguang Guo↗Chuxu Zhang↗Matthew J. Webber↗Yanfang Ye↗

Molecular dynamics (MD) is the canonical in-silico method for atomistic molecular science, simulating molecular behavior from first-principle physics. Designing an MD pipeline for a new system requires substantial expert knowledge: running it on even one molecule is expensive, ruling out trial-and-error. We automate this expert pipeline-design process with an LLM agent. Unlike existing MD agents that orchestrate a predefined tool set, we treat pipeline design as open-ended code generation in which the agent's behavior is reshaped online by verbal reward. Specifically, we build MDForge, an LLM agent whose in-context update rule densifies the sparse reward via a multi-agent debate among physics experts. On three SAMPL host-guest binding free-energy benchmarks, MDForge automatically designs MD pipelines competitive with human experts. Deployed on a library of unseen candidate guests, its CB[7] pipeline discovers a novel binder that wet-lab competition NMR confirms is a high-affinity, picomolar CB[7] binder. Our data and code are available at https://github.com/Zehong-Wang/MDForge.

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02.

arXiv (CS.LG) 2026-06-11 DOI: arXiv:2601.14031

Intermittent time series forecasting: local vs global models

Authors:

Stefano Damato↗Nicol\`o Rubattu↗Dario Azzimonti↗Giorgio Corani↗

arXiv:2601.14031v2 Announce Type: replace-cross Abstract: Forecasting intermittent time series, which contain zeros, is a crucial challenge in supply chains as inventory policies require probabilistic forecasts to establish safety levels. Intermittent time series are commonly forecast using local models, trained individually on each time series. In the last years global models, trained on a large collection of time series, have become popular for time series forecasting. Global models are often based on neural networks or gradient boosted trees. We carry out the first study comparing state-of-the-art probabilistic local and global models on intermittent time series. For global models we consider three different distribution heads suitable for intermittent time series: negative binomial, hurdle-shifted negative binomial and Tweedie. To the best of our knowledge, this is the first use of the latter two with neural networks. We perform experiments on five datasets comprising overall more than 40'000 real-world time series. Among global models, TiDE, a simple neural network architecture, achieves the best accuracy; it also consistently outperforms local models and has lower computational requirements. Large global models are instead much more computationally demanding and less accurate. Among the distribution heads, the Tweedie provides the best estimates of the highest quantiles.

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03.

arXiv (CS.AI) 2026-06-17 DOI: arXiv:2606.17924

PearlVLA: Progressive Embodied Action-Plan Refinement in Latent Space

Authors:

Bochen Yang↗Lianlei Shan↗

arXiv:2606.17924v1 Announce Type: cross Abstract: Current Vision-Language-Action (VLA) models face a trade-off between efficient action generation and explicit deliberation. Directly decoding actions from vision-language backbone representations enables low-latency control, whereas explicit reasoning through textual chains, pixel-level subgoals, or action search can improve planning but incurs substantial latency and computational cost. We propose PearlVLA, a VLA framework that moves deliberation into the latent space of a vision-language model (VLM). PearlVLA separates VLM meta-query representations into a fixed visual grounding branch and an iterative latent plan branch. At each refinement round, a plan-conditioned world query probes a lightweight frozen latent world model for an action-free future observation latent, which is fed back to guide plan refinement. A future-guided RefineNet then applies scheduled residual updates to progressively refine a coarse semantic draft into a fine-grained latent action plan. The refined plan after K rounds is then decoded in parallel into an action chunk for low-latency execution. We further introduce Causal Refinement-Grouped Process-Reward RL to optimize the latent refinement process with rewards from longer-horizon imagined futures induced by latent plan edits. Empirical evaluations on the LIBERO benchmark demonstrate that PearlVLA achieves state-of-the-art performance among existing methods.

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04.

arXiv (CS.CL) 2026-06-11 DOI: arXiv:2606.12373

Verifiable Environments Are LEGO Bricks: Recursive Composition for Reasoning Generalization

Authors:

Hao Xiang↗Qiaoyu Tang↗Le Yu↗Yaojie Lu↗Xianpei Han↗Ben He↗Le Sun↗Bowen Yu↗Peng Wang↗Hongyu Lin↗Dayiheng Liu↗

Reinforcement Learning (RL) with verifiable environments has emerged as a powerful approach for enhancing the reasoning capabilities of Large Language Models (LLMs). While prior research demonstrates that scaling environment quantity improves RL performance, existing manual or individual construction methods suffer from linear scaling limits, thereby hindering scalable reasoning generalization. This paper introduces RACES (Recursive Automated Composition for Environment Scaling), a framework that conceptualizes verifiable environments as composable building blocks that can be recursively assembled. The key insight is that when the codomain (output type) of one environment matches the domain (input type) of another, they can be automatically fused into a new verifiable environment, enabling recursive composition. RACES is implemented with 300 individual environments and defines a set of composition operators (\textsc{SEQUENTIAL}, \textsc{PARALLEL}, \textsc{SORT}, and \textsc{SELECT}) that induce diverse reasoning patterns. Extensive experiments show that RL training on these composite environments consistently enhances reasoning generalization. Specifically, RACES improves DeepSeek-R1-Distill-Qwen-14B by an average of 3.1 points (from 48.2 to 51.3) and boosts Qwen3-14B performance from 58.8 to 61.1 on six benchmarks, which are unseen during the construction of training environments. Moreover, RACES achieves performance comparable to training on 300 individual environments using only 50 base environments, demonstrating significant efficiency in environment utilization.

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05.

arXiv (math.PR) 2026-06-15 DOI: arXiv:2402.18999

Mixing Times for the Facilitated Exclusion Process

Authors:

James Ayre↗Paul Chleboun↗

arXiv:2402.18999v2 Announce Type: replace Abstract: The facilitated simple exclusion process (FEP) is a one-dimensional exclusion process with a dynamical constraint. We establish bounds on the mixing time of the FEP on the segment, with closed boundaries, and the circle. The FEP on these spaces exhibits transient states that, if the macroscopic density of particles is at least $1/2$, the process will eventually exit to reach an ergodic component. If the macroscopic density is less than $1/2$ the process will hit an absorbing state. We show that the symmetric FEP (SFEP) on the segment $\{1,\ldots,N\}$, with $k>N/2$ particles, has mixing time of order $N^{2}\log(N-k)$ and exhibits the pre-cutoff phenomenon. For the asymmetric FEP (AFEP) on the segment, we show that there exists initial conditions for which the hitting time of the ergodic component is exponentially slow in the number of holes $N-k$. In particular, when $N-k$ is large enough, the hitting time of the ergodic component determines the mixing time. For the SFEP on the circle of size $N$, and macroscopic particle density $\rho \in(1/2,1)$, we establish bounds on the mixing time of order $N^{2}\log N$ for the process restricted to its ergodic component. We also give an upper bound on the hitting time of the ergodic component of order $N^{2}\log N$ for a large class of initial conditions. The proofs rely on couplings with exclusion processes (both open and closed boundaries) via a novel lattice path (height function) construction of the FEP.

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06.

arXiv (CS.CV) 2026-06-17 DOI: arXiv:2606.18243

MOCHI: Motion Enhancement of Collaborative Human-object Interactions

Authors:

Jiye Lee↗Yonghun Choi↗Jungdam Won↗

Collaborative human-object interaction shows dynamic and complex movements that require mutual anticipation and continuous adjustment between participants and the shared object. Modeling such collaborative multi-human object interaction (MHOI) scenarios requires high-quality data acquisition as a foundational step; however, this is challenging due to the inherent complexity of MHOI where human-human and human-object interactions occur simultaneously. Such complexity leads to noisy MHOI captures characterized by several artifacts: contact misalignment between hands and objects, motion jitter and temporal inconsistencies in the captured sequences, and missing or incomplete finger-level articulation details. To address these challenges, we present MOCHI (MOtion Enhancement of Collaborative Human-object Interactions), a two-stage framework for enhancing noisy MHOI data. Our approach first generates physically plausible hand grasps through optimization from noisy body input, producing grasps that are both physically plausible and semantically consistent with the body pose, where these optimized grasps are extended into complete hand-object interaction sequences. Consequently, the full-body motion for all participants are refined through a diffusion-based noise optimization framework that uses single-person motion priors. During the optimization process, we introduce optimization objectives to encode human-object and human-human interaction information within these single-person priors. Experimental results demonstrate the effectiveness of our pipeline across diverse MHOI data, either acquired by existing capture methods or synthesized by generative models. We further show robustness of our system across varying numbers of participants and types of interactions, and demonstrate various applications including keyframe-based MHOI creation and data augmentation through varying object geometries.

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07.

arXiv (quant-ph) 2026-06-15 DOI: arXiv:2504.17730

Bandstructure of a coupled BEC-cavity system: effects of dissipation and geometry

Authors:

David Baur↗Simon Hertlein↗Alexander Baumg\"artner↗Justyna Stefaniak↗Tilman Esslinger↗Gabriele Natale↗Tobias Donner↗

arXiv:2504.17730v2 Announce Type: replace-cross Abstract: We present a theoretical model for a transversally driven Bose-Einstein condensate coupled to an optical cavity. We focus on the interplay between different coherent couplings, which can trigger a structural phase transition, known as the superradiant phase transition. Our approach, based on band structure theory and a mean-field description, enables a comprehensive analysis of the nature of the system's excited modes, precursing the phase transitions. By incorporating dissipative couplings, intrinsic to these systems, we find non-Hermitian phenomena such as the coalescence of crossing precursor modes and the emergence of exceptional points (EPs). The general formulation of our model allows us to explain the role of an angle between transverse pump and the cavity deviating from $90^\circ$. This offers us a unified perspective on the plethora of different implementations of such systems.

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08.

arXiv (CS.CL) 2026-06-12 DOI: arXiv:2505.23823

RAGPPI: RAG Benchmark for Protein-Protein Interactions in Drug Discovery

Authors:

Youngseung Jeon↗Ziwen Li↗Thomas Li↗JiaSyuan Chang↗Morteza Ziyadi↗Xiang 'Anthony' Chen↗

Retrieving the biological impacts of protein-protein interactions (PPIs) is essential for target identification (Target ID) in drug development. Given the vast number of proteins involved, this process remains time-consuming and challenging. Large Language Models (LLMs) and Retrieval-Augmented Generation (RAG) frameworks have supported Target ID; however, no benchmark currently exists for identifying the biological impacts of PPIs. To bridge this gap, we introduce the RAG Benchmark for PPIs (RAGPPI), a factual question-answer benchmark of 4,420 question-answer pairs that focus on the potential biological impacts of PPIs. Through interviews with experts, we identified criteria for a benchmark dataset, such as a type of QA and source. We built a gold-standard dataset (500 QA pairs) through expert-driven data annotation. We developed an ensemble auto-evaluation LLM that incorporates expert labeling characteristics, average fact-abstract similarity (F1), and low-similarity fact counts (F2), enabling the construction of a silver-standard dataset (3,720 QA pairs). We are committed to maintaining RAGPPI as a resource to support the research community in advancing RAG systems for drug discovery QA solutions.

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09.

arXiv (CS.AI) 2026-06-19 DOI: arXiv:2606.19361

Computational Identifiability

Authors:

Lucius E. J. Bynum↗Rajesh Ranganath↗Kyunghyun Cho↗

arXiv:2606.19361v1 Announce Type: cross Abstract: Identification conditions describe the computability of a target query or parameter of interest as a function of the type and amount of information available. In causal identification, this information is often expressed in the form of a causal graph, and data are observed or collected for some subset of variables in the graph. Target queries may be for a single effect alone or for a class of effects in a given model. The derivation of an identification algorithm then defines mathematically the process by which the desired causal effect(s) can be uniquely determined, theoretically, in expectation. Identifiability in expectation, or 'theoretical identifiability,' generally assumes asymptotic properties, infinite data, or other mathematically idealized conditions. In this paper, we explore a fundamental distinction between this theoretical, idealized notion of identifiability and a proposed alternative that is computation-bound. The framework we propose - 'computational identifiability' - is to instead define a finite computational search procedure for an empirical estimator. If this process finds an estimator empirically, within a desired error tolerance, then identifiability is satisfied, conditional on the specified assumptions of the search (i.e., a prior distribution over the parameters) and conditional on the search procedure itself. Through several experiments, we demonstrate how this framework allows us to answer fine-grained, practical identification questions, such as identification with small finite samples, with ambiguous graphical criteria, with mixed observational-interventional data, and across counterfactual data and estimands. Code is available at https://github.com/lbynum/metadentify.

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10.

arXiv (CS.CV) 2026-06-19 DOI: arXiv:2606.19641

Scaling Self-Play for End-to-End Driving

Authors:

Luke Rowe↗Roger Girgis↗Rodrigue de Schaetzen↗Daphne Cornelisse↗Alaap Grandhi↗Felix Heide↗Eugene Vinitsky↗Christopher Pal↗Liam Paull↗

End-to-end autonomous driving models are typically trained on offline human-demonstration datasets that provide limited state coverage and often no closed-loop feedback, making them prone to compounding errors when deployed in closed-loop and brittle to long-tail agent interactions. To overcome these limitations, we propose an alternative strategy for training end-to-end driving models: large-scale self-play directly from pixels in simulation. While prior self-play approaches have shown promising transfer to real-world driving, they typically assume vectorized Bird's-Eye-View (BEV) observations that are incompatible with end-to-end policies operating directly on sensor observations. To this end, we introduce Gigapixel, a high-throughput batched driving simulator with perspective rendering, enabling scalable self-play directly from pixel observations. Rather than targeting compute-costly photorealistic sensor simulation, Gigapixel renders a simplified bounding-box world that preserves essential scene structure while achieving throughput at 50k agent steps per second. Since direct pixel-space self-play RL is prohibitively sample-inefficient at end-to-end model scale, we propose self-play DAgger training: we train pixel-based policies in self-play via on-policy distillation from a privileged RL teacher. To bridge the sim-to-real gap, we subsequently transfer the self-play trained policies to real-world sensor data through lightweight perception adaptation. Policies trained in Gigapixel and adapted to real-world sensor data achieve competitive performance on the HUGSIM and NAVSIM-v2 benchmarks without human trajectory supervision. Moreover, scaling self-play training yields proportional gains in policy performance, establishing self-play as a practical and scalable strategy for training end-to-end models.

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11.

arXiv (CS.AI) 2026-06-16 DOI: arXiv:2606.09039

Agent Economics: An Entropy-Controlled Pluralistic Alignment Framework for Preventing Artificial Hivemind in Autonomous Agents

Authors:

Cheonsu Jeong↗

arXiv:2606.09039v2 Announce Type: replace Abstract: This study proposes the Behavioral Protocol Framework (BPF), an entropy-controlled pluralistic alignment framework designed to address two critical challenges in autonomous agent economies: the hivemind effect arising from excessive strategic convergence among agents and the lack of transparency in autonomous decision-making processes. The proposed BPF consists of three core modules: Mentalizing-based Social Intelligence (MbSI) grounded in Theory of Mind (ToM), Pluralistic Alignment (PA), and a Verifiable Execution Kernel (VEK). These modules are organically integrated within a closed-loop architecture that governs the entire lifecycle of agent behavior, from decision-making and execution to verification and feedback. To evaluate the proposed framework, a simulation environment implemented in Python and a Streamlit-based user interface will be developed. Through empirical experimentation, the study aims to examine whether the entropy-control mechanism of the PA module can effectively preserve strategic diversity among agents and mitigate collective convergence, while the VEK module provides a comprehensive and transparent audit trail of the decision-making process. The anticipated results are expected to demonstrate that the proposed framework can simultaneously enhance the stability, efficiency, and trustworthiness of autonomous agent economies. Consequently, this research offers a practical approach for developing robust, transparent, and accountable agent-native economic systems.

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12.

arXiv (CS.CL) 2026-06-11 DOI: arXiv:2606.11257

Energy-Efficient On-Device RAG on a Mobile NPU: System Design and Benchmark on Snapdragon X Elite

Authors:

Zhiyuan Cheng↗Longying Lai↗

Retrieval-Augmented Generation (RAG) pipelines are compute-intensive, combining embedding, retrieval, reranking, and large language model (LLM) generation. Running them entirely on-device benefits privacy, latency, and offline use, but the energy cost of CPU inference is a major barrier. We present what is, to our knowledge, the first end-to-end RAG pipeline that runs all neural stages – embedding, reranking, and LLM generation – on the Qualcomm Hexagon NPU of the Snapdragon X Elite. Profiling on a Dell XPS 13 laptop, we compare NPU-accelerated RAG against CPU and OpenCL/Adreno GPU baselines on indexing and query workloads. On indexing, the NPU achieves 9.1x higher embedding throughput and 12.3x less system energy. On a 120-query Wikipedia-passage benchmark, it delivers 18.1x faster LLM prefilling, 4.0x lower end-to-end query latency, and 4.0x less system energy than the CPU baseline; the same workload on the integrated GPU is 1.7x slower than CPU and uses 6.5x more energy than the NPU. A GPT-4.1 LLM-as-judge evaluation finds NPU answer quality on par with CPU and GPU within evaluator noise (mean 9.32 vs. 8.95 vs. 9.03 on a 1-10 rubric), with 86.7% of queries scoring identically across all three backends. On the Snapdragon X Elite / Hexagon class of laptop SoC, the NPU thus enables practical, energy-efficient on-device RAG without quality regression – a sustainable path toward green edge intelligence that we expect to generalize to comparable mobile NPUs (Apple Neural Engine, Intel NPU, MediaTek APU) as their software stacks mature.

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13.

arXiv (CS.LG) 2026-06-16 DOI: arXiv:2606.15950

Spectral Adaptive Conformal Prediction for Structured Non-Exchangeable Data

Authors:

Jeffery Opoku↗David Banahene↗

arXiv:2606.15950v1 Announce Type: cross Abstract: Conformal prediction gives prediction intervals with finite-sample coverage when the data are exchangeable. Many time-indexed datasets are not exchangeable. They have seasons, recurring regimes, changing frequencies, or other forms of structured dependence. This paper studies a simple way to use that structure. We propose spectral adaptive conformal prediction, a method that forms weighted conformal quantiles using local spectral similarity and then updates the target miscoverage level online. The spectral weights choose calibration residuals that look relevant to the current test point. The adaptive update corrects the long-run miss rate when uncertainty changes over time. We give an approximate coverage result for the fixed spectral weighted quantile and a deterministic long-run calibration result for the adaptive update. Simulations with recurring regimes and slowly changing frequencies, together with three U.S. real-data examples, show that the hybrid method can improve on fixed spectral weighting, while also showing that spectral weighting must be monitored through effective sample size diagnostics.

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14.

medRxiv (Medicine) 2026-06-16 DOI: HASH:87db703bda9864fbe8fc0089385ef66e

Adherence to Red Reflex and Vision Screening Recommendations: A Deep Dive into Primary Care Implementation Gaps

Authors:

Asare↗A. O↗Robles↗Hartmann↗E. E↗Stipelman↗Calder↗Omotowa↗Montgomery↗Baugh↗B. T↗Stagg↗…

Introduction: Early childhood vision screening is critical for detecting amblyopia and other vision-threatening conditions. Despite screening recommendations during well-child visits, rates remain low. Red reflex assessment is recommended to identify serious ocular pathology, yet its use in primary care is not well described. We examined rates and drivers of vision screening in pediatric primary care. Methods: We conducted a retrospective review of electronic health records for children 3 to 5 years attending well-child visits in 2022 in one of three representative primary care clinics within a university health system. Outcomes were documented red reflex and functional vision tests. We evaluated associations with patient demographics and clinic site using multivariable logistic regression Results: Among 1,003 visits, 21.1% (n=212) had a documented red reflex assessment, and 60.8% (n=610) a functional vision test. Younger children (ages 3 and 4 vs. 5 years) had higher odds of red reflex assessment [adjusted odds ratio (aOR) 9.00 and 8.64], and lower odds of a functional vision (aOR 0.47 and 0.59) test. Females had higher odds of red reflex assessment (aOR 1.53). Other/Multiracial children had lower odds of red reflex assessment than Non-Hispanic White children (aOR 0.48). Screening rates varied significantly by clinic site Conclusions: Visual function and red reflex assessment are inconsistently performed in pediatric primary care, with particularly low rates of red reflex documentation. Screening rates varied between clinics and were affected by age. These findings highlight missed opportunities for early detection of vision-threatening conditions and identify targets for improving adherence to pediatric vision screening recommendations

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15.

PLOS Medicine 2026-05-20 DOI: HASH:5b47d66d09bc5b131ec3f326f79cad8f

Prescribed hormonal contraceptive use trends in the Estonian Biobank: A longitudinal observational study

Authors:

Jelisaveta Džigurski↗

by Jelisaveta Džigurski, Märt Möls, Kristi Läll, Hannah Currant, Mall Eltermaa, Estonian Biobank Research Team , Reedik Mägi, Lili Milani, Triin Laisk Background Hormonal contraceptives (HCs) are widely used and have well-documented population-level statistics. Previous studies with short follow-ups have focussed on individual HC use and side effects. However, the same aspects over longer periods, HC formulation switching, and the impact of genetic factors on HC side effects remain understudied due to the limited availability of suitable datasets. We investigated whether the Estonian Biobank (EstBB) is suitable for studying genetic risk for HC side effects. Methods and findings This is a longitudinal descriptive study combining prescribed HC purchase data collected from 2004 to 2022 with genetic and health data from 73,071 female EstBB HC users aged 15–55 at the time of purchase. HC usage was defined by the Anatomical Therapeutic Chemical (ATC) codes G02B, G03A, and G03HB01. Methods included calculating age-stratified annual user prevalence, inferring usage periods from purchases, assessing formulation switching, identifying the International Classification of Diseases, Tenth Revision (ICD-10)-based side effect-related diagnoses and thromboembolism risk factors, and assessing carrier status for Factor V Leiden (FVL, rs6025) and prothrombin G20210A (PTM, rs1799963) genetic variants as proof-of-concept. Over 19 years, 20 HC formulations with five administration routes (oral pills, transdermal patches, vaginal rings, subdermal implants, intrauterine devices) were used. In the EstBB, combined HCs were the most commonly used among users aged 15–29, while progestin-only HC use increased with age and over time, comparable to the Estonian population. Overall, 64.2% (n = 46,920) of users switched formulations at least once, with 17.7% (n = 12,929) being rapid switchers. Side effect-related diagnoses were observed in 23.1% (n = 2,982) of rapid switchers, with excessive/irregular menstrual bleeding being the most common. Genetic analysis revealed that 5.3% (n = 3,886) of users carried at least one variant previously associated with increased thrombosis risk (3.5% (n = 2,556) carried FVL only, 1.8% (n = 1,276) PTM only, and 0.07% (n = 54) both). Carriers of thrombosis-associated variants had a significantly higher percentage of thrombosis (6.5%) than non-carriers (4.2%; OR = 1.61, 95% CI [1.40, 1.84], p 

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16.

arXiv (CS.CV) 2026-06-12 DOI: arXiv:2606.13652

World Tracing: Generative Pixel-Aligned Geometry Beyond the Visible

Authors:

Hao Zhang↗Mohamed El Banani↗Jen-Hao Cheng↗Paul Zhang↗Yi Hua↗Ben Mildenhall↗Christoph Lassner↗Narendra Ahuja↗Gengshan Yang↗

Image-to-3D methods often trade off faithfulness and completeness: depth estimators are anchored to input pixels but stop at the visible surface, while image-to-3D models generate complete shapes that are often misaligned with the input. We introduce World Tracing, a generative pixel-aligned geometry representation that predicts 3D points aligned with observed pixels while completing geometry beyond the visible surface. For each input pixel, World Tracing predicts an ordered stack of camera-space 3D points, where the first layer represents the visible surface and subsequent layers represent front-to-back intersections with occluded surfaces. We instantiate this representation with a world-tracing diffusion transformer, WT-DiT, which treats multiple geometry layers as separate denoising tokens coupled through factorized and global attention. WT-DiT is trained with pixel-space flow matching and a mixed noise schedule that balances visible-surface reconstruction with occluded-geometry generation. World Tracing achieves strong performance on visible-surface reconstruction and complete geometry generation across object, scene, and dynamic benchmarks, outperforming both depth predictors and image-to-3D generators. It also preserves 2D-to-3D correspondence, enabling text-driven 3D scene editing, geometry-conditioned novel-view video synthesis, and training-free integration with textured-mesh generators.

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17.

arXiv (CS.CV) 2026-06-18 DOI: arXiv:2606.18555

Rethinking Text-to-Image as Semantic-Aware Data Augmentation for Indoor Scene Recognition

Authors:

Trong-Vu Hoang↗Quang-Binh Nguyen↗Dinh-Khoi Vo↗Hoai-Danh Vo↗Minh-Triet Tran↗Trung-Nghia Le↗

In the realm of computer vision, indoor image recognition presents challenges due to the intricate interplay of lighting conditions, occlusions, and diverse object arrangements within confined spaces. To address the lacks of training indoor images, we introduce a novel approach leveraging Stable Diffusion (SD) for the generation of synthetic images, which serve as a powerful data augmentation tool. The utilization of SD offers a principled framework for synthesizing diverse and realistic indoor scenes, thereby enriching the training data pool for robust indoor image recognition models. Experimental findings on the MIT Indoor Scene dataset reveal the potential of our proposed approach in enhancing the training of deep models when authentic data is limited. Furthermore, to prevent the misuse of SD synthetic images, we introduce a counter measure based on DIffusion Reconstruction Error (DIRE). The powerful DIRE presentation enables training robust classifiers only using lightweight deep models. Experiments show that our approach can perfectly recognize SD generated images with the accuracy of 100% using MobilenetV3.

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18.

arXiv (CS.AI) 2026-06-17 DOI: arXiv:2606.17077

Comprehensive pKa Data Augmentation from Limited Real Data through an Engineered Models-Quantum Framework

Authors:

Wang Rui↗Liu Dinghao↗

arXiv:2606.17077v1 Announce Type: cross Abstract: Proton dissociation constants (pKa) are critical for functional molecule discovery and molecular modeling. Building on iBonD, the largest experimental pKa database established, we and other researchers have developed several methods including machine-learning-based empirical prediction and high-accuracy energy calculations. Despite this foundation, the rapid augmentation of high-quality pKa data remains fundamentally constrained. As part of this work, we performed large-scale regression-based pKa prediction on unlabeled molecular datasets using a collection of extensively optimized machine-learning models. The results indicate that, since the feature distributions of unlabeled molecular datasets, the pKa data distribution approximates normality, with extreme scarcity of tail-region samples. Although such augmentation is highly valuable for improving overall data availability and predictive modeling, it remains insufficient for efficiently discovering molecules with broad-spectrum pKa properties. To address this, we explore the targeted generation of molecules with sparse pKa properties from the vast chemical space. Given that traditional continuous latent space VAE-RNN methods for molecular generation suffer from insufficient stability and fail to demonstrate clear advantages in complementing sparse data, we design and implement a quantum-assisted sparse-pKa molecular generation. Feasibility is validated on a simulated quantum annealer, and superior extreme-value sampling is further achieved on physical coherent Ising machines (CIMs). (to be continued)

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19.

arXiv (CS.AI) 2026-06-19 DOI: arXiv:2606.20356

Robust $Q$-learning for mean-field control under Wasserstein uncertainty in common noise

Authors:

Mathieu Lauri\`ere↗Ariel Neufeld↗Kyunghyun Park↗

arXiv:2606.20356v1 Announce Type: cross Abstract: In this article, we present a robust $Q$-learning algorithm for discrete-time mean-field control problems under Wasserstein uncertainty in the common noise law. The algorithm combines a quantization-and-projection scheme with a Wasserstein dual reformulation on the common-noise space. We establish its convergence together with finite-time iteration bounds for both synchronous and asynchronous learning schemes. Numerical experiments on systemic risk and epidemic models compare the asynchronous implementation with an idealized Bellman iteration, illustrate the robustness-performance tradeoff under common-noise misspecification, and report the observed convergence behavior of the asynchronous $Q$-learning algorithm.

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20.

arXiv (CS.LG) 2026-06-17 DOI: arXiv:2602.04901

Beyond Independent Genes: Learning Module-Inductive Representations for Single-Cell Gene Perturbation Prediction

Authors:

Jiafa Ruan↗Ruijie Quan↗Liyang Xu↗Zongxin Yang↗Yi Yang↗

arXiv:2602.04901v2 Announce Type: replace-cross Abstract: Predicting transcriptional responses to genetic perturbations is a central problem in functional genomics. In practice, perturbation responses are rarely gene-independent but instead manifest as coordinated, program-level transcriptional changes among functionally related genes. However, most existing methods do not explicitly model such coordination, due to gene-wise modeling paradigms and reliance on static biological priors that cannot capture dynamic program reorganization. To address these limitations, we propose scBIG, a module-inductive perturbation prediction framework that explicitly models coordinated gene programs. scBIG induces coherent gene programs from data via Gene-Relation Clustering, captures inter-program interactions through a Gene-Cluster-Aware Encoder, and preserves modular coordination using structure-aware alignment objectives. These structured representations are then modeled using conditional flow matching to enable flexible and generalizable perturbation prediction. Extensive experiments on multiple single-cell perturbation benchmarks show that scBIG consistently outperforms state-of-the-art methods, particularly on unseen and combinatorial perturbation settings, achieving an average improvement of 6.7% over the strongest baselines. The code is available at https://github.com/ttruan2426-dot/scBIG.

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21.

arXiv (CS.LG) 2026-06-17 DOI: arXiv:2605.00330

Conformalized Quantum DeepONet Ensembles for Scalable Operator Learning with Distribution-Free Uncertainty

Authors:

Purav Matlia↗Christian Moya↗Guang Lin↗

arXiv:2605.00330v2 Announce Type: replace Abstract: Operator learning enables fast surrogate modeling of high-dimensional dynamical systems, but existing approaches face two fundamental limitations: quadratic inference complexity and unreliable uncertainty quantification in safety-critical settings. We propose Conformalized Quantum DeepONet Ensembles, a framework that addresses both challenges simultaneously. By leveraging Quantum Orthogonal Neural Networks (QOrthoNNs), we reduce operator inference complexity from O(n^2) to O(n), enabling scalable evaluation over fine discretizations. To provide rigorous uncertainty quantification, we combine ensemble-based epistemic modeling with adaptive conformal prediction, yielding distribution-free coverage guarantees. A key challenge in ensembling is that naive parallelism scales hardware resources linearly with the number of models. We resolve this by using Superposed Parameterized Quantum Circuits (SPQCs), which compress multiple ensemble members into a single circuit and enable simultaneous multi-model execution. Experiments on synthetic partial differential equations and real-world power system dynamics demonstrate that our approach achieves accurate predictions while maintaining calibrated uncertainty under realistic quantum noise. These results establish a practical pathway toward scalable, uncertainty-aware operator learning in quantum machine learning.

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22.

arXiv (CS.CL) 2026-06-15 DOI: arXiv:2606.13852

Hybrid Classical-Quantum Variational Autoencoder for Neural Topic Modeling

Authors:

Ivan Kankeu↗

Neural topic models enable scalable semantic discovery, but their integration with quantum hardware remains largely unexplored. We present a proof-of-concept hybrid classical-quantum variational autoencoder (VAE) for topic modeling, embedding parameterized quantum circuits within the VAE inference network while retaining a classical topic-word decoder. To address the resource constraints of quantum hardware, we propose a modified Gaussian Softmax posterior that decouples latent space dimensionality from the number of topics to be extracted, enabling the model to operate with a low-resource 10-qubit quantum device. On the AgNews dataset, the hybrid VAE outperforms state-of-the-art neural topic models (NTMs), reaching a $C_v$ coherence score of 0.71 and an NPMI score of 0.20 while preserving high topic diversity. For comparison, we also construct a fully classical variant, which also outperforms state-of-the-art models on AgNews and exhibits clear class separation in the latent space. These results demonstrate that hybrid VAEs are computationally viable even on NISQ-era devices and represent a promising direction for quantum-enhanced topic modeling.

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23.

arXiv (quant-ph) 2026-06-19 DOI: arXiv:2606.19848

QMCtwin: Master-Equation Simulation of Syndrome Statistics Beyond Pauli Noise

Authors:

Tong Shen↗Huo Chen↗Benchen Huang↗Tyler Takeshita↗Arian Vezvaee↗Izhar Medalsy↗Daniel A. Lidar↗

arXiv:2606.19848v1 Announce Type: new Abstract: As quantum error correction moves toward large-scale experimental implementations, decoder performance increasingly depends on how faithfully hardware noise is translated into syndrome statistics. Standard stabilizer workflows achieve scalability by replacing device dynamics with stochastic Pauli or detector-error models, but this compression can discard coherent phase information, nonunital drift, continuous-time effects of always-on couplings, and correlations generated by simultaneous Hamiltonian and dissipative evolution. Here we present QMCtwin, a sign-problem-suppressed quantum Monte Carlo framework for master-equation simulation of QEC circuits, and apply it to a full syndrome-extraction round of a distance-$7$ rotated surface code with $97$ physical qubits. The open-system model includes realistic superconducting-device noise mechanisms such as relaxation, pure dephasing, coherent gate miscalibration, residual $ZZ$ crosstalk, and drive-qubit detuning. By directly estimating syndrome observables from the QMC-generated stochastic density matrix estimator, we compare the master-equation dynamics with their Pauli-twirled Clifford simulation counterparts. QMCtwin predicts syndrome-extraction biases and correlations between syndromes and proxies of logical-string-parity that are absent or strongly suppressed in the stochastic Pauli description. We introduce information-theoretic diagnostics that further quantify how information concerning syndromes versus string-parity proxies differs between the realistic master-equation simulation and the corresponding Pauli-twirled model. These results show that QMC-based master-equation digital twins can expose noise features hidden by conventional Pauli/Clifford noise models and provide a practical path toward more accurate decoder-facing syndrome models.

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24.

arXiv (quant-ph) 2026-06-15 DOI: arXiv:2512.22636

Nonadiabatic Self-Healing of Trotter Errors in Digitized Counterdiabatic Dynamics

Authors:

Mara Vizzuso↗Gianluca Passarelli↗Giovanni Cantele↗Procolo Lucignano↗Xi Chen↗Koushik Paul↗

arXiv:2512.22636v2 Announce Type: replace Abstract: Trotter errors in digitized quantum dynamics arise from approximating time-ordered evolution under noncommuting Hamiltonian terms with a product formula. In the adiabatic regime, such errors are known to exhibit long-time self-healing [Phys. Rev. Lett. 131, 060602 (2023)], where discretization effects are effectively suppressed. Here we show that self-healing persists at finite evolution times once nonadiabatic errors induced by finite-speed ramps are compensated. Using counterdiabatic driving to cancel diabatic transitions and isolate discretization effects, we study both noninteracting and interacting spin models and characterize the finite-time scaling with the Trotter steps and the total evolution time. In the instantaneous eigenbasis of the driven Hamiltonian, the leading digital error maps to an effective harmonic perturbation whose dominant Fourier component yields an analytic upper bound on the finite-time Trotter error and reveals the phase-cancellation mechanism underlying self-healing. Our results establish finite-time self-healing as a generic feature of digitized counterdiabatic protocols, clarify its mechanism beyond the long-time adiabatic limit, and provide practical guidance for high-fidelity state preparation on gate-based quantum processors.

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25.

arXiv (CS.CL) 2026-06-16 DOI: arXiv:2606.15591

Agentic Retrieval and Reinforcement Learned Equation Chains: A Controlled Generation Framework for Complex and Novel Physics Word Problems

Authors:

Tirthankar Mittra↗

Generating high-quality Physics Word Problems (PWPs) that are novel, complex, and solvable remains a challenging and underexplored problem in educational content generation. Existing approaches, many adapted from Math Word Problem (MWP) generation, often produce ambiguous, unsolvable, or structurally simple questions with limited linguistic diversity. We introduce ARVRE (Agentic Retrieval Value Reinforced Equation-chain), a two-stage framework for generating diverse and mathematically valid PWPs. In the first stage, a form of offline temporal-difference learning is used to construct valid chains of physics equations, while an agentic retrieval-augmented generation (RAG) framework dynamically selects topic-specific concepts and vocabulary. This design enables explicit control over problem structure and difficulty. In the second stage, a Large Language Model (LLM) converts the equation chain and retrieved concepts into a natural-language physics question. By grounding generation in valid equation chains, our method preserves mathematical correctness while promoting linguistic diversity and contextual richness. Human and automated evaluations demonstrate that ARVRE generates PWPs that are more complex, novel, and solvable than those produced by existing approaches. These results highlight the potential of combining reinforcement learning, retrieval, and LLMs for reliable generation of educational physics content.

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