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01.
Nature (Science) 2026-06-10

Light-induced quantum friction of carbon nanotubes in water

Friction slows down moving objects at both macroscopic and microscopic scales1. At the electronic level, quantum friction describes direct transfer of momentum between a liquid and the electrons of a solid2. Owing to its microscopic nature, this phenomenon remains experimentally challenging to capture3. Here we show that near-infrared fluorescent single-walled carbon nanotubes (SWCNTs) exhibit light-induced quantum friction in water. It is measured by observing an excitation-power-dependent linear decrease of around 50% in the diffusion constants of functionalized SWCNTs in aqueous solution. This effect disappears when excitons are localized, as in the case of SWCNTs with quantum defects. We further show that the chemical manipulation of exciton concentration by molecules that increase or decrease SWCNT fluorescence also modulates the diffusion constant by up to a factor of 2. Optical pump terahertz (THz) probe spectroscopy shows an instantaneous response (around 30 cm−1) that we assign to direct exciton–water coupling in the range of water Debye modes. It is followed by an increasing (>100 ps) response in the range of intermolecular translational modes of the hydrogen bond network of water (>100 cm−1), resembling heating. Classical molecular dynamics simulations further support a mechanism in which the fluctuating dipole moments of excitons create frictional forces. These findings establish light-induced quantum friction between excitons in SWCNTs and water and show that electronic excitations can be used to control nanoscale motion and fluid properties. Near-infrared fluorescent carbon nanotubes exhibit light-induced quantum friction in water, in which exciton interactions slow nanoscale motion and enable optical control of diffusion and fluid dynamics.

02.
arXiv (CS.CL) 2026-06-12

Layer-Resolved Optimal Transport for Hallucination Detection in NMT and Abstractive Summarization

Optimal transport (OT) has been shown to detect hallucinations in neural machine translation (NMT) by measuring the geometric distance between cross-attention distributions and a reference distribution, without any supervision. We extend this analysis to all six decoder layers of the Fairseq DE-EN model ($N=3{,}414$), showing that Wass-to-Unif and Wass-to-Data are complementary detectors specialised across hallucination types, that detection is concentrated in layers L1–L4 with L5 anti-predictive for subtler types, and that hallucinated translations lack the exploratory attention phase present in correct translations from the first decoding step. We further evaluate whether the geometric signal transfers to abstractive summarization faithfulness detection: our unsupervised OT detector on AggreFact ($N=1{,}116$) achieves $57.2\%$/$57.6\%$ balanced accuracy on CNN/XSum – above chance but substantially below supervised MiniCheck-Flan-T5-L($69.9\%$/$74.3\%$). This gap is principled: unlike NMT hallucinations, unfaithful summaries can attend correctly to source tokens while misrepresenting their content, a failure mode invisible to concentration-based OT metrics by construction. Structural experiments on T5-base confirm consistent decoder organisation across depth, with Layer~3 showing peak concentration and Layer~12 being most critical for generation quality. Together, the results establish OT on cross-attention as a reliable detector when the failure mode is source disengagement, a principled interpretability tool regardless of task, and fundamentally limited when faithfulness failures occur downstream of attention.

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

Short-Term-to-Long-Term Memory Transfer for Knowledge Graphs under Partial Observability

arXiv:2605.22142v2 Announce Type: replace-cross Abstract: Reinforcement learning under partial observability requires deciding what information to retain, yet most memory-based approaches do not explicitly model short-term-to-long-term transfer of symbolic observations. We study this transfer process in a temporal knowledge-graph memory setting and cast it as a neuro-symbolic value-based decision problem: for each observed triple, the agent chooses whether to keep or drop it before long-term insertion. To handle variable-sized short-term buffers, we use a per-item Q-learning design with shared parameters and a practical temporal-difference update over matched items across consecutive steps. On the RoomKG benchmark at long-term memory capacity 128, learned transfer decisions outperform symbolic and neural baselines, including symbolic baselines with temporal annotations and history-based LSTM/Transformer baselines. Across transfer-policy ablations, a lightweight local short-term-only variant performs best, and step-level behavior shows that the policy keeps navigation- and query-relevant facts while discarding lower-value candidate facts, supporting explicit and interpretable memory decisions under memory constraints.

04.
arXiv (quant-ph) 2026-06-12

Simple analytical flux-tuned iSWAP pulses for leakage suppression

arXiv:2606.13052v1 Announce Type: new Abstract: Fast, high-fidelity two-qubit gates are a key requirement for fault-tolerant quantum computation. Tunable coupler architectures provide a flexible approach for implementing entangling gates through flux control with large on-off ratios, but fast flux modulation can induce diabatic transitions and population leakage to non-computational states, limiting gate performance. Here we present an analytical flux control method enabling derivative removal by adiabatic gate ($\Phi$-DRAG) for suppressing leakage in flux tunable two-qubit gates. We show that $\Phi$-DRAG differs fundamentally from conventional microwave implementations and derive modified flux modulation protocols that suppress leakage below $10^{-4}$ for fast entangling gates. The method remains effective across a range of asymmetry between qubit anharmonicities and different circuit parameters, enabling high-fidelity two-qubit gates within the fifteen nanosecond range.

05.
medRxiv (Medicine) 2026-06-11

PCRAgent: A Multi-Agent Framework for Transforming Noisy clinical conversations into Structured Pre-Consultation Medical Records and Reusable Clinical Data Resources

In primary care and outpatient settings, clinically important patient information is often embedded in fragmented, ambiguous, repetitive, and noisy communication between physicians and patients. This limits physicians ability to obtain a clear preconsultation overview of symptoms, history of present illness, and visit intent, while also preventing real world clinical dialogues from being reused in hospital information systems and medical artificial intelligence applications. To address this challenge, we developed PCRAgent, a centrally coordinated multi agent framework for preconsultation clinical information organization. Guided by physician inquiry logic, PCRAgent identifies, extracts, corrects, and standardizes patient-reported information from noisy consultations. Its coordinated modules including error detection, semantic editing, output control, contextual memory, and intent recognition enable robust parallel handling of spelling errors, repetitions, grammatical inconsistencies, medical ambiguities, and non-medical interference. A traceable edit list records intermediate corrections and context, allowing iterative refinement without redundant modifications. PCRAgent generates two complementary outputs. One is a PreConsultation Clinical Report for rapid physician review. The other is a Structured Clinical Conversation Dataset for hospital data construction and downstream AI applications. In evaluations using 220000 strongly perturbed consultations, PCRAgent maintained high robustness, achieving a clinical information accuracy of 4.99 out of 5 and key element completeness of 5 out of 5, outperforming GPT4o. Expert review of Chinese and English dialogues confirmed high clinical accuracy of 4.85 out of 5 and high safety of 4.79 out of 5. Multicenter validation in real-world outpatient workflows further demonstrated practical utility. These findings indicate that PCRAgent can efficiently transform noisy and unstructured consultations into physician ready reports and AI ready structured data, improving outpatient efficiency, reducing cognitive burden, ensuring information completeness, supporting precise decision-making, and enabling high-quality reuse of clinical data.

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

Graph-based Target Back-Propagation for Context Adaptation in Multi-LLM Agentic Systems

Context adaptation automates prompt engineering in LLM-based systems by iteratively revising tunable prompts from task feedback, without modifying model weights. Extending this paradigm to multi-LLM agentic systems is crucial: existing methods suffer from inaccurate credit assignment and lack convergence guarantees. We propose Graph-based Target Back-Propagation (GTBP), a context adaptation framework for agentic workflows modeled as directed acyclic graphs. GTBP propagates local target outputs backward through the workflow graph and uses target–output discrepancies to guide a stage-wise prompt update mechanism. Theoretically, we show that GTBP's stage-wise prompt updates become stable over iterations, and that a sufficiently capable LLM optimizer can decrease the overall objective. Empirically, GTBP consistently outperforms strong baselines across three benchmarks while maintaining comparable computational cost.

07.
medRxiv (Medicine) 2026-06-10

Cortical activity during narrative discourse production in individuals with post-stroke aphasia and controls measured via functional near-infrared spectroscopy

Introduction: Aphasia is an acquired language disorder with a significant negative functional impact. Much of the research on aphasia has focused on word-level language comprehension and production. Further evaluation of discourse-level tasks, both at behavioral and neural levels, will allow for an ecologically valid understanding of the functional implications of language impairment in this population. Method: This study evaluated bilateral frontal, temporal, and parietal cortical activity during computer-based narrative production in 14 young neurotypical individuals, 17 individuals with post-stroke aphasia, and 15 age-matched neurotypical participants using functional near-infrared spectroscopy (fNIRS). Oxygenated hemoglobin (HbO) was measured during narrative production following short video clips and compared to HbO during counting aloud. In addition, behavioral measures quantifying in-task performance were correlated with averaged HbO values. Results: Young neurotypical individuals showed greater cortical activity in bilateral language regions for narrative production compared to counting aloud. In contrast, people with aphasia showed positive condition-related effects in the right frontal ROI and the age-matched group showed positive condition-related effects in the left frontal and right precentral ROIs. Each group showed different patterns in relationships between cortical activity and discourse performance measures. Conclusion: Overall, young participants showing more consistent condition-related effects for narrative discourse production than individuals with aphasia and age-matched controls. This study shows the potential for fNIRS to evaluate cortical activity for ecologically valid language tasks in individuals with post-stroke aphasia.

08.
medRxiv (Medicine) 2026-06-15

Scalable estimation of temporal clustering in accelerometry: a kernel-independent dispersion index grounded in the Hawkes process

Background. Self-exciting (Hawkes) point processes are a natural model for the temporal clustering of human physical activity (PA) recorded by accelerometers, yet they have seldom been used in this setting—in part because the usual maximum-likelihood fitting is challenging due to potential estimation bias and convergence failures on these data. A moment-based alternative—estimating the Hawkes branching ratio from the dispersion index, the variance-to-mean ratio of event counts—is kernel-independent and computationally trivial, but it has not been evaluated for accelerometry or adapted to the intensity-marked recordings accelerometers provide. Methods. Treating each minute above a sedentary threshold as an event, we estimated the Hawkes branching ratio $n$ by maximum likelihood and, as a kernel-independent and far cheaper alternative, from the dispersion index. We compared four dispersion-based estimators—event-count-based, intensity-mark-weighted using the mark-moment ratio, and time-of-day (TOD) adjusted variants of each—against the marked and unmarked maximum-likelihood estimates. Estimators were evaluated for mutual agreement, goodness of fit, and finite-window results in two National Health and Nutrition Examination Survey (NHANES) accelerometry cohorts (hip-worn, $n=2{,}560$; wrist-worn, $n=3{,}132$). We related the resulting temporal clustering measures to all-cause mortality using survey-weighted Cox models, adjusting for PA frequency, Peak30 (the average of the 30 highest PA values), and demographic covariates. Results. Event-count-based dispersion estimates agreed strongly with maximum-likelihood branching ratios ($rapprox0.74$ in both cohorts); the intensity-marked variant incorporating PA intensity variability agreed less well. Marked and unmarked Hawkes models yielded similar excitation and decay parameters, suggesting PA intensity added little clustering information beyond event timing. In the survival analysis, temporal clustering was associated with all-cause mortality independently of PA frequency and Peak30; the direction of association differed between the hip- and wrist-worn cohorts. Conclusions. A scalable dispersion-index estimator recovers the Hawkes branching ratio and matches maximum-likelihood estimates without requiring kernel specification or iterative optimization. It offers a practical tool for quantifying temporal clustering in accelerometry, enabling decomposition of temporal PA patterns into its exogenous initiation and endogenous persistence. Such temporal patterns carry health-relevant information beyond PA intensity and volume. Keywords: dispersion index; Hawkes process; branching ratio; temporal clustering; point process estimation; accelerometry; mortality

09.
arXiv (CS.CV) 2026-06-11

Traits Run Deeper: Trait-Specific Asymmetric Fusion for Personality Assessment

Personality assessment aims to infer stable personality traits from dynamic behaviors across language, voice, and facial cues. Since different personality dimensions are revealed through distinct behavioral perspectives, modeling trait-specific evidence is challenging. However, most existing approaches adopt a uniform multimodal fusion strategy across all dimensions, assuming identical modality contributions. This overlooks trait-specific modality preferences and introduces cross-modal interference. To address this issue, we propose a novel personality assessment framework called Traits Run Deeper, which consists of three components. Specifically, the Multimodal Foundation Representation (MFR) module constructs personality-oriented multimodal inputs and leverages psychology-informed semantic templates as anchors, enabling foundation models to capture trait-relevant information. Building upon MFR, the Trait-Specific Modality Fusion (TSMF) module acts as an asymmetric fusion mechanism, allowing each dimension to selectively exploit different modality pathways from modality-specific modeling to complementary fusion. Thus, TSMF captures heterogeneous modality preferences while reducing cross-modal contamination. Furthermore, the Distribution-Calibrated Personality Regression (DCPR) module mitigates label imbalance and central tendency bias through target distribution calibration, improving robustness and stability. Experimental results on the AVI Challenge 2026 validation set demonstrate the effectiveness of the proposed framework, reducing mean squared error (MSE) by approximately 25% compared with the baseline. Consistent improvements are observed on the official test set, where our method achieves the best performance and ranks first in the Personality Assessment Track. The source code will be made available at https://github.com/MSA-LMC/AVI2026.

10.
arXiv (CS.CV) 2026-06-18

Domain Generalizable Adaptation of 3D Vision-Language Models via Regularized Fine-Tuning

Domain adaptation remains a central challenge in 3D vision, especially for multimodal foundation models that align 3D point clouds with visual and textual data. While these models demonstrate strong general capabilities, adapting them to downstream domains with limited data often leads to overfitting and catastrophic forgetting. To address this, we introduce ReFine3D, a regularized fine-tuning framework designed for domain-generalizable tuning of 3D large multimodal models (LMMs). ReFine3D combines selective layer tuning with two targeted regularization strategies: multi-view consistency across augmented point clouds and text diversity through synonym-based prompts generated by large language models. Additionally, we incorporate point-rendered vision supervision and a test-time augmentation mechanism with confidence-based aggregation to further enhance robustness. Extensive experiments across different 3D domain generalization benchmarks show that ReFine3D improves base-to-novel class generalization by 1.36%, cross-dataset transfer by 2.43%, robustness to corruption by 1.80%, and few-shot accuracy by up to 3.11%, outperforming prior state-of-the-art methods with minimal added computational overhead.

11.
arXiv (CS.LG) 2026-06-18

JourneyFormer: Encoding Airbnb Guest Journey with Sequence Modeling

arXiv:2606.19108v1 Announce Type: new Abstract: Sequence modeling has become increasingly popular in recommendation and ranking algorithms, owing to its capacity to model users' historical behaviors and infer user intentions. Despite its theoretical simplicity, the practical deployment of a sequence model in production is non-trivial due to complexity of the sequence and sparse labels. For example, in Airbnb, guest sequences are often long, exploratory and complex, and we focus on booking labels, which are sparse. As such, we are often required to make various design decisions regarding data and modeling to strike a balance between effectiveness and scalability. This work delved into these production challenges and deployed JourneyFormer, a sequence modeling solution for search ranking at Airbnb. We detail crucial design considerations, covering aspects such as guest event selection, ID embeddings, model architecture, and label attribution. Additionally, we describe several tailored strategies to accelerate model training and inference. JourneyFormer has been successfully deployed within Airbnb's production, where its effectiveness and impact have been evidenced not only by improved offline ranking metrics but also by significant gains in key business metrics through online A/B testing across 2 production surfaces.

12.
arXiv (CS.LG) 2026-06-11

UniIntervene: Agentic Intervention for Efficient Real-World Reinforcement Learning

arXiv:2606.12372v1 Announce Type: cross Abstract: Human-in-the-loop reinforcement learning (HiL-RL) has emerged as an effective paradigm for real-world robotic manipulation, enabling online policy improvement with human guidance. However, current HiL-RL frameworks remain intervention-intensive, relying on frequent human corrections to redirect the policy out of unproductive exploration, which incurs high labor cost and limits real-world scalability. To address this, we propose UniIntervene, an agentic intervention model that detects unproductive exploration and autonomously recovers the policy toward high-value states, taking over the bulk of interventions from human operators. Specifically, UniIntervene first performs future-conditioned action-value estimation, predicting the latent consequence of the current action and evaluating its induced value, which provides a more stable progress signal. Building on this, a temporal value-risk critic aggregates recent value dynamics and triggers intervention when the estimated value exhibits sustained stagnation or degradation. When intervention is required, UniIntervene retrieves a high-value recovery target from a memory of past intervention episodes and produces executable corrective actions through a goal-conditioned recovery policy. In this way, UniIntervene turns intervention from passive human correction into a value-aware recovery process for efficient real-world RL. Extensive experiments on diverse real-world manipulation tasks demonstrate that UniIntervene improves the average success rate by 8.6% while reducing human interventions by 57% relative to state-of-the-art HiL-RL baselines.

13.
arXiv (CS.LG) 2026-06-18

GrapNet: A Programmable Dynamic-Architecture Neural Graph Substrate

作者:

arXiv:2606.18923v1 Announce Type: new Abstract: Programmability is a missing first-class interface in fixed-tensor neural networks: editing a relation, freezing a subgraph, auditing a local function, or changing the execution backend should be an operation on the neural program rather than ad-hoc parameter surgery. GrapNet studies this graph-as-network setting. The graph is the architecture and executable program, not an input data graph. Each compute node owns its next-layer child references and a trainable allocation vector aligned with those references; deleting a relation physically removes both the child reference and the corresponding allocation coordinate. Structural rules and execution policies live outside the node core, so the same child-owned graph can be grown, frozen, structurally edited, grouped into trainable family blocks, routed by attention over active relations, or lowered to dense snapshots after topology stabilizes. GrapNet composes with conventional modules through a vector-valued parent interface: dense layers, CNN encoders, ResNet feature extractors, attention blocks, and transformer representations can all feed one sensory GrapNode per coordinate. The evaluation is organized as a programmability stress suite rather than as a new replay benchmark. In a matched ten-seed Split Fashion-MNIST study, a plastic GrapNet+ER head reaches 63.16 percent seen-class accuracy versus 51.08 percent for a parameter-larger dense MLP+ER under the same seen-class loss and replay memory, with paired delta 12.08 points and p=1.3e-5. On Split CIFAR-10 with a frozen ImageNet ResNet-18 encoder, the same substrate improves the online head over MLP-256 by 3.81 points, with p=0.0026. These results support GrapNet as an editable neural graph substrate whose core value is structural programmability with faithful execution views.

14.
arXiv (CS.CL) 2026-06-12

AI SciBrief as a Gateway to Research: A Framework for Onboarding Students into New Research Areas

Students at all levels of higher education face a significant barrier in the form of information overload, which often paralyzes the initial stages of the research process and suppresses motivation. In response, this article introduces a pedagogical framework that leverages AI SciBrief, a platform powered by a Large Language Model (LLM) designed to automatically generate digests of scientific trends. We describe how this multidisciplinary tool - with initial coverage in finance, medicine, and education - can be integrated into the curriculum to overcome this "entry barrier." The framework provides concrete methodologies for utilizing these digests to facilitate topic selection for term papers, accelerate literature reviews for dissertations, and enable postgraduate students to continuously monitor emerging trends. We conclude that AI SciBrief functions as a "gateway to research" effectively reducing students' cognitive load and empowering them to transition more rapidly from information searching to knowledge creation.

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

TokaMark: A Comprehensive Benchmark for MAST Tokamak Plasma Models

arXiv:2602.10132v3 Announce Type: replace-cross Abstract: Development and operation of commercially viable fusion energy reactors such as tokamaks require accurate predictions of plasma dynamics from sparse, noisy, and incomplete sensors readings. The complexity of the underlying physics and the heterogeneity of experimental data pose formidable challenges for conventional numerical methods, and highlight the promise of modern data-native approaches. A major obstacle in realizing this potential is, however, the lack of curated, openly available datasets and standardized benchmarks. Existing fusion datasets are scarce, fragmented across institutions, facility-specific, and inconsistently annotated, which limits reproducibility and prevents a fair and scalable comparison of AI approaches. In this paper, we introduce TokaMark, a structured benchmark to evaluate AI models on real experimental data collected from the Mega Ampere Spherical Tokamak (MAST). TokaMark provides a comprehensive suite of tools designed to unify access to multi-modal fusion data and standardize evaluation protocols. The benchmark includes a curated list of 14 tasks spanning a range of physical mechanisms, exploiting a variety of diagnostics and covering multiple operational use cases. A baseline model is provided to facilitate transparent comparison and validation within a unified framework. By establishing a unified benchmark, TokaMark aims to accelerate progress in data-driven AI-based plasma modeling, contributing to the broader goal of achieving sustainable and stable fusion energy. The dataset, benchmark, documentation, and tooling are open-sourced under https://github.com/UKAEA-IBM-STFC-Fusion-FMs/tokamark_baseline.

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

Sustainability assessment using multimodal AI agents

arXiv:2507.17012v2 Announce Type: replace Abstract: Reducing the rapidly growing environmental impact of the computing industry requires assessing the emissions of electronics at scale. However, a traditional life cycle assessment (LCA) of an electronic device, which maps materials and processes to environmental impacts, often requires proprietary or unavailable data. Here, we reimagine conventional sustainability assessment by introducing a multimodal multi-agent AI system that emulates the collaborative process between LCA professionals and stakeholders (such as product managers and engineers) to automatically estimate the carbon footprint of electronic devices. The agents iteratively construct a complete life-cycle inventory by leveraging a structured data abstraction and software tools that mine information from the public internet, including repair communities and government regulatory databases. This reduces data gaps and data collection from weeks or months of expert time to under one minute. The system can calculate carbon footprint within 19% of expert LCAs with zero proprietary data (typical of the variation between human LCAs). We also show that by encoding domain-specific knowledge, environmental impact estimation can be reframed as a data-driven prediction task, in which both unknown products and emission factors are represented as weighted combinations of similar ones with known emissions.

17.
arXiv (CS.CV) 2026-06-12

InterleaveThinker: Reinforcing Agentic Interleaved Generation

Recent image generators have demonstrated impressive photorealism and instruction-following capabilities in single-image generation and editing. However, constrained by their architectures, they cannot achieve interleaved generation (text-image sequence), which has crucial applications in visual narratives, guidance, and embodied manipulation. Even the latest open-source Unified Multimodal Models (UMMs) exhibit limited performance in this regard. In this paper, we introduce InterleaveThinker, the first multi-agent pipeline designed to endow any existing image generator with interleaved generation capabilities. Specifically, we employ a planner agent to organize the image-text input sequence, instructing the image generator on the required execution at each step. Subsequently, we introduce a critic agent to evaluate the generator's outputs, identify samples that deviate from the planned instructions, and refine the instructions for regeneration. To implement this pipeline, we construct the Interleave-Planner-SFT-80k and Interleave-Critic-SFT-112k to perform a format cold-start. Then we develop Interleave-Critic-RL-13k to reinforce the step-wise instruction correction capability within a generation trajectory using GRPO. Since a single interleaved generation trajectory may involve over 25 generator calls, optimizing the entire trajectory is computationally impractical. Therefore, we propose accuracy reward and step-wise reward, allowing single-step RL to effectively guide the entire generation trajectory. The results show that InterleaveThinker improves performance across various image generators. On interleaved generation benchmarks, it achieves performance comparable to Nano Banana and GPT-5. Surprisingly, it also significantly enhances the base model on reasoning-based benchmarks; for example, on 4-step FLUX.2-klein, we observe substantial gains on WISE and RISE.

18.
arXiv (CS.LG) 2026-06-11

How Low Can You Go? Active Learning for Sparse Model Discovery in the Ultra-Low-Data Limit

arXiv:2606.12182v1 Announce Type: new Abstract: Identifying the governing equations of complex dynamical systems remains a fundamental challenge across science and engineering. While early approaches relied on empirical data and heuristics, modern data-driven methods offer greater flexibility and fewer assumptions. However, data acquisition in real-world settings is often expensive. This work addresses this challenge by introducing an active learning strategy for dynamics discovery in the ultra-low data limit. Rather than sampling randomly, our method iteratively prioritizes regions that are most informative for model identification. This approach builds on Sparse Identification of Nonlinear Dynamics (SINDy), and utilizes an ensemble extension, E-SINDy, to estimate epistemic uncertainty and guide the sampling for both ordinary and partial differential equations (ODEs/PDEs). For ODEs, an exhaustive analysis is conducted on the Lorenz system across varying data budgets and noise levels. For PDEs, two systems with contrasting dynamical characteristics are examined: the Burgers' equation, where a sharp shock front creates a distinction between informative and uninformative regions, and the Kuramoto-Sivashinsky equation, which presents a more spatially complex sampling landscape. Across all scenarios, the proposed method accurately identifies the governing dynamics with significantly fewer data samples than random sampling.

19.
bioRxiv (Bioinfo) 2026-06-15

DAQplugin: Deep Learning based Real-time Model Evaluation Plugin for ChimeraX

Although an increasing number of protein structures are determined by cryogenic electron microscopy (cryo-EM), protein structure modeling frequently suffers from residue misassignments and sequence register shifts, particularly in regions with ambiguous density. Here, we present DAQplugin, a ChimeraX plugin that performs real-time evaluation of protein models against cryo-EM density maps using the deep-learning-based residue-wise model quality (DAQ) score. Unlike existing validation tools that are typically applied after model construction, DAQplugin enables real-time deep-learning-based validation during model building and refinement. To our knowledge, DAQplugin is the first tool that provides real-time deep-learning based validation of protein models for cryo-EM map within an interactive modeling environment. In addition to identifying potential modeling errors, DAQplugin also provides guidance for correcting sequence register shifts by suggesting alternative residue placements along the backbone. The computation in this plugin is designed to run efficiently on general CPUs without requiring GPU hardware. Using DAQplugin, users can perform deep-learning-based validation on standard laptops during interactive model building, model-map fitting, and refinement. DAQplugin is able to facilitate more accurate interpretation of cryo-EM density maps and improve the reliability assessment of protein structure models.

20.
arXiv (CS.LG) 2026-06-19

DisjunctiveNet: Neural Symbolic Learning via Differentiable Convexified Optimization Layers

arXiv:2605.30456v2 Announce Type: replace Abstract: Many learning tasks in science and engineering are characterized by sparse datasets, which limits the effectiveness of purely data-driven approaches. At the same time, these problems are often accompanied by rich domain knowledge derived from physical laws, operational requirements, and expert heuristics. Such knowledge is frequently expressed as rules involving logical propositions and linear inequalities. Existing neuro-symbolic methods typically enforce these rules approximately through soft penalties, assume input-independent rules when designing specialized architectures, or rely on non-differentiable post-processing at inference time to achieve hard constraint satisfaction. While recent advances in differentiable optimization layers enable end-to-end feasibility enforcement within neural networks, extending these approaches to logical or mixed-integer rules remains challenging due to inherent nonconvexity. In this work, we propose a unified end-to-end framework for enforcing hard, input-dependent mixed integer linear constraints within neural networks. Our approach represents rules as disjunctive constraints and applies hierarchical convex relaxations to obtain convex hull formulations. These relaxations yield tractable linear constraints that can be embedded as differentiable optimization layers while enabling exact rule satisfaction. We demonstrate the effectiveness of the proposed framework on real-world datasets, achieving perfect rule satisfaction and strong predictive performance.

21.
arXiv (CS.AI) 2026-06-11

Learning to Inject: Automated Prompt Injection via Reinforcement Learning

arXiv:2602.05746v2 Announce Type: replace-cross Abstract: Prompt injection is a critical vulnerability in LLM agents, yet the strongest methods still rely on human red-teamers and hand-crafted prompts. Adapting automated jailbreak optimizers does not close this gap: jailbreaks shape models toward generic compliance, while prompt injection requires emitting specific tool calls with correct parameters. The success signal is binary, and randomly sampled suffixes almost never trigger it, so standard optimizers have no gradient to follow. We present AutoInject, a black-box reinforcement learning (RL) framework that learns adversarial suffixes for prompt injection. A learned comparison-based reward scores each candidate against the best suffix seen so far, turning the binary signal into a dense reward suitable for RL optimization. The framework supports both online query-based attacks and offline-trained transferable suffixes that need no utility access at deployment, and incorporates a utility objective when task-completion feedback is available. On AgentDojo, AutoInject outperforms template attacks, GCG, TAP, and adaptive attack across production models, with statistically significant improvements under McNemar's test with p

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

Learn-to-learn on Arbitrary Textual Conditioning: A Hypernetwork-Driven Meta-Gated LLM

Conventional LLMs may suffer from corpus heterogeneity and subtle condition changes. While finetuning can create the catastrophe forgetting issue, application of meta-learning on LLMs is also limited due to its complexity and scalability. In this paper, we activate the meta-signal of $\beta$ within the SwiGLU blocks, resulting in a meta-gating mechanism that adaptively adjusts the nonlinearity of FFN. A hypernetwork is employed which dynamically produces $\beta$ on textual conditions, providing meta-controllability on LLMs. By testing on different condition types such as task, domain, persona, and style, our method outperforms finetuning and meta-learning baselines, and can generalize reasonably on unseen tasks, condition types, or instructions. Our code can be found in https://github.com/AaronJi/MeGan.

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

Unlocking Latent Dimensions: Exploring Representations of Large-Scale X-ray Scattering Data using Variational Autoencoders

arXiv:2606.14999v1 Announce Type: new Abstract: Scientific user facilities generate X-ray scattering data faster than traditional workflows can process them. We address this challenge across two settings, offline dataset exploration and live on-the-fly analysis. We train a domain-specific attention-based Convolutional Variational Autoencoder (C-VAE) on 1.5 million X-ray scattering images to learn low-dimensional representations capturing structural variation across diverse experimental conditions. The learned latent space reveals well-organized clusters and smooth trajectories reflecting experimental progression. It further supports controlled synthetic scattering image generation across diverse structural states. When deployed without retraining, the model organizes time-resolved film formation experiments at two synchrotron facilities into interpretable latent structures. Benchmarking against DINOv3 (ViT-7B), a general-purpose vision foundation model, demonstrates that domain-specific training yields more interpretable latent organization for scattering data. Both workflows are integrated within Latent Space Explorer, a component of the MLExchange platform, supporting interactive structural exploration across archived datasets and live experiments.

25.
arXiv (CS.AI) 2026-06-17

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

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)