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01.
medRxiv (Medicine) 2026-06-10

Gendered pathways to adolescent mental health: An empirical assessment of a new conceptual framework

Introduction Gender norms and roles are important determinants of physical and mental health in the key period of adolescence. Yet, the gendered pathways to mental health in adolescents are not fully understood. Using a conceptual framework for global adolescent mental health that we developed based on a Delphi process, we empirically investigated the associations between six gender-related constructs and adolescent mental health. Methods We used cross-sectional Gender and Adolescence: Global Evidence (GAGE) data from Ethiopia (2020) to explore the associations between sex, gender norms, psychological competencies, gender attitudes, gender roles, with the latter two also serving as mediators, and psychological distress (GHQ-12), using Structural Equation Modelling (SEM). Results The SEM model contained measurements from 1,584 adolescents, including 843 girls and 741 boys, with a median age of 13 years. Out of 14 pathways tested, we found statistically significant associations between psychological competencies and psychological distress; sex and gender attitudes; and between gender norms and psychological competencies, gender attitudes, and gender roles. Hence, the gender-related constructs were mostly associated with each other, rather than with psychological distress. Conclusion The gender-related constructs are strongly interrelated, thereby attenuating their individual effects on psychological distress. The interplay of gender-related constructs should be considered when developing interventions to promote mental health in adolescents.

02.
medRxiv (Medicine) 2026-06-16

Fidelity-Derived Quantum Dissimilarity-Enhanced k-Nearest Neighbor Algorithm for Arterial Hypertension Prediction

We present a quantum-enhanced version of the classic k-Nearest Neighbors (kNN) classification algorithm, applied to the prediction of arterial hypertension. The traditional Euclidean distance metric of the kNN algorithm is replaced with a Fidelity-derived quantum dissimilarity measure to evaluate the similarity between data samples. We map classical real-world clinical and ECG-derived data features into quantum states via the Dense-Angle Encoding, which efficiently utilizes parameterized rotation gates to pack multiple features into minimal qubits while maintaining pure states. We evaluate the performance of the dissimilarity measure using both the noiseless state vector Simulator and the IBM Qiskit Estimator primitives. The quantum circuit demonstrates robust predictive capabilities comparable to the classical model. While it does not claim computational supremacy over the classical baseline, the framework proves that fidelity-based similarity is a physically meaningful and efficient approach for hybrid quantum classical classification.

03.
bioRxiv (Bioinfo) 2026-06-12

Computational Design of Optimal Sequences for Targeted Hypermutagenesis Using Recombination-Coupled Diversity-Generating Retroelements

Diversity-generating retroelements (DGRs) are natural systems that accelerate evolution via targeted hypermutation at adenines. We previously developed DGRec, a system combining DGRs and recombineering for programmable mutagenesis in Escherichia coli. We here address two important issues with DGRec: the dependence of mutagenesis efficiency on the dgrRNA secondary structure and the variability of the reverse-transcription biases with sequence context and position. First, we introduce and validate a method to recode non-functional templates, i.e. with low mutagenesis efficiency, into highly functional ones through synonymous mutations. Second, we develop a Long Short-Term Memory (LSTM) model to predict DGRec mutational profiles for any given template sequence. By integrating this LSTM model with our recoding method, we establish a comprehensive workflow for customized directed evolution, enabling researchers to precisely fine-tune DGRec in vivo mutagenesis to their engineering needs.

04.
arXiv (CS.LG) 2026-06-15

D2H-AD: A Hybrid Model Utilizing Hyperdimensional Computing for Advanced Anomaly Detection

arXiv:2606.13754v1 Announce Type: new Abstract: Anomaly detection is a fundamental component of intelligent systems with applications in healthcare, cybersecurity, smart grids, and IoT environments. Although conventional machine learning and deep learning methods have demonstrated effectiveness in identifying anomalies, they often rely on large labeled datasets, incur high computational costs, and face scalability challenges in edge and high-dimensional settings. This paper presents D2H-AD, a novel anomaly detection framework based on Hyperdimensional Computing (HDC), a brain-inspired paradigm that represents information using high-dimensional distributed vectors. Unlike existing HDC-based methods, D2H-AD integrates distance-based similarity and density-aware encoding within a unified framework, improving anomaly representation and detection performance. Ablation studies show that hyperdimensional encoding alone yields up to 5.4% higher ROC-AUC than applying the same density-distance scoring directly in the original feature space. Furthermore, D2H-AD consistently outperforms five established baselines, namely HDAD, ODHD, One-Class SVM, Isolation Forest, and Autoencoders, across all evaluated datasets. The framework is lightweight, interpretable, and computationally efficient, making it suitable for resource-constrained and real-time applications. We validate D2H-AD on five benchmark datasets and demonstrate superior F1-score and ROC-AUC performance, together with robustness to class imbalance, noise, and data complexity. In addition to improved accuracy, D2H-AD offers scalability, a small memory footprint, and low-latency operation enabled by binary computations and a compact design. These properties make it particularly attractive for TinyML and edge AI deployments. The proposed framework highlights the potential of HDC for accurate, interpretable, and energy-efficient anomaly detection in dynamic environments.

05.
arXiv (quant-ph) 2026-06-19

Measuring Rényi entropy with an Echo Protocol

arXiv:2504.05237v3 Announce Type: replace Abstract: We present efficient and practical protocols to measure the second Rényi entropy, whose exponential is known as the purity. Our approach is based on expressing the purity in terms of transition probabilities generated by an echo-type forward-backward evolution sequence, making it applicable to quantum many-body systems. Notably, our approach does not rely on random-noise averaging, a feature that can be extended to protocols to measure out-of-time-order correlation functions, as we demonstrate. By way of example, we show that our protocols can be practically implemented in superconducting qubit-based platforms, as well as in cavity-QED trapped ultra-cold gases.

06.
arXiv (quant-ph) 2026-06-25

Fast and Parallel High-Rate STAR Architecture for Megaquop Quantum Simulation

arXiv:2606.25011v1 Announce Type: new Abstract: Fault-tolerant quantum simulation is approaching a phase where encoding overhead, logical Clifford operations, magic-state preparation, and rotation synthesis must be optimized together for efficient implementation. Space-Time efficient Analog Rotation (STAR) architectures reduce two of these costs by preparing small-angle rotation magic states directly, and the transversal STAR variant further lowers the Clifford overhead. Existing concrete implementations, however, largely inherit the low $O(1/d^2)$ encoding rate of the surface code, while high-rate codes have not yet been integrated into comparably explicit architectures. Here, we introduce a high-rate STAR architecture for local lattice Hamiltonian simulation based on a symmetry-driven co-design of the algorithm, QEC code, and neutral-atom hardware. Translation symmetries of the target lattice determine the choice of bicycle chain codes, a tunable family of self-dual bivariate bicycle codes that natively implement Clifford gates required for lattice simulation. Disjoint logical representatives allow STAR injections to be performed in parallel on all $k$ logical qubits in a code block, amortizing resource state preparation and enabling practical post-selection rates. On neutral-atom platform, the same translation symmetry compiles the key logical operations into low-depth, hardware-native acousto-optic-deflector shifts. End-to-end estimates show that an $8 \times 8$ transverse-field Ising simulation to $T^* \approx 8 (zJ)^{-1}$ requires $2240$ physical qubits and $\sim 200$ s per shot, a $\sim 5.5\times$ space reduction relative to a surface code STAR baseline at comparable speed; for Fermi-Hubbard dynamics to $T^* \approx 4 (zt)^{-1}$, the corresponding estimates are $\sim 6300$ physical qubits and $\sim 200$ s per shot. These results provide a concrete route toward early fault-tolerant quantum simulation with high-rate codes.

07.
arXiv (quant-ph) 2026-06-17

Average entropy of Bogoliubov-Kubo-Mori random state ensemble

arXiv:2606.17960v1 Announce Type: cross Abstract: Random states play a foundational role in different branches of modern quantum science. In this work, we study a recently proposed random state ensemble induced from von Neumann entropy through the Bogoliubov-Kubo-Mori (BKM) metric. In particular, we derive an exact yet explicit formula of average entanglement entropy over BKM ensemble. In obtaining the formula, we only make use of properties of normalization constant of the ensemble in the absence of its correlation kernel, contrary to average entropy computation of other ensembles. This new framework paves the way for calculating higher-order cumulants of BKM ensemble beyond the average.

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

IntElicit: Eliciting and Assessing Contextualized Creativity via Dialogue Policy Optimization

arXiv:2606.12086v1 Announce Type: new Abstract: Contextualized assessment offers high ecological validity for evaluating creativity but introduces a critical challenge: observed performance may be confounded with cognitive proficiency (domain knowledge) and agency (willingness to engage). Meanwhile, in the age of generative AI, creative problem solving increasingly occurs in tool-mediated and human–AI interactive environments, making fully static assessment less aligned with contemporary creative practice. To address these issues, this paper proposes IntElicit, a framework for eliciting and assessing contextualized creativity via dialogue policy optimization. IntElicit functions as a constrained adaptive AI Interviewer: it provides non-directive knowledge and agency scaffolds in multi-turn interaction to reduce non-creative confounders, while preserving participants' responsibility for generating the creative content being evaluated. Specifically, to tackle sparse rewards and potential reward hacking (e.g., answer dictation) in open-ended educational dialogue, IntElicit introduces a decomposed process reward mechanism. This mechanism aligns the policy with pedagogical elicitation, rewarding prompts that draw out participant reasoning rather than producing optimal answers on their behalf. Extensive experiments, including participant simulation and a human subject study (N=64), show that IntElicit improves elicited creative outcomes over expert-designed baselines. Together, the results suggest that interactive elicitation can reveal creative potential that static FPSP-style assessment may miss, providing a formative and diagnostic lens for contextualized creativity assessment in AI-mediated learning contexts.

09.
arXiv (math.PR) 2026-06-17

Large deviation principle for friendship-biases in Galton–Watson trees

arXiv:2606.17381v1 Announce Type: new Abstract: In this paper we consider the friendship-bias of the vertices in an infinite rooted Galton–Watson tree. The friendship-bias of a vertex is the difference between the average degree of the neighbours of the vertex and the degree of the vertex itself. A vertex is said to be of type $\chi \in S$, with $S = \{-,0,+\}$, when its friendship-bias is, respectively, strictly negative, zero or strictly positive. We consider the fractions $f_l^\chi$ of vertices of type $\chi \in S$ along a random downward path up to branching depth $l \in \mathbb{N}$ and derive a large deviation principle (LDP) for the triple $(f_l^\chi)_{\chi \in S}$ as $l\to\infty$. The branching depth of a vertex counts the number of branchings that occur along the path that connects the vertex to the root of the tree. The rate in the LDP is $l$, while the rate function in the LDP is identified in terms of a variational formula minimising a relative entropy under a linear constraint. We focus on the case of binary branching, for which the rate function is already quite involved. We identify the qualitative properties of the rate function and show how it can be computed numerically. We briefly indicate how to proceed for more general branching and for vertex types along a tree consisting of a finite number of random downward paths. Our paper is the first to consider large deviations of vertex types.

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

UniT: Unified Multimodal Chain-of-Thought Test-time Scaling

Unified models can handle both multimodal understanding and generation within a single architecture, yet they typically operate in a single pass without iteratively refining their outputs. Many multimodal tasks, especially those involving complex spatial compositions, multiple interacting objects, or evolving instructions, require decomposing instructions, verifying intermediate results, and making iterative corrections. While test-time scaling (TTS) has demonstrated that allocating additional inference compute for iterative reasoning substantially improves language model performance, extending this paradigm to unified multimodal models remains an open challenge. We introduce UniT, a framework for multimodal chain-of-thought test-time scaling that enables a single unified model to reason, verify, and refine across multiple rounds. UniT combines agentic data synthesis, unified model training, and flexible test-time inference to elicit cognitive behaviors including verification, subgoal decomposition, and content memory. Our key findings are: (1) unified models trained on short reasoning trajectories generalize to longer inference chains at test time; (2) sequential chain-of-thought reasoning provides a more scalable and compute-efficient TTS strategy than parallel sampling; (3) training on generation and editing trajectories improves out-of-distribution visual reasoning. These results establish multimodal test-time scaling as an effective paradigm for advancing both generation and understanding in unified models.

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

When Correct Edges Cannot Be Verified: A Provenance Gap in Incomplete KGQA and a Provenance-Favoring Completion Policy

Incomplete Knowledge Graph Question Answering (IKGQA) requires completing missing edges to continue reasoning. A growing line of work verifies completed edges against retrieved text, treating textual support as a proxy for edge quality. We ask a question that, to our knowledge, has not been systematically tested: does textual verifiability actually track correctness? Exploiting the gold deleted triples provided by the standard random-deletion protocol, we measure both. The finding is counterintuitive: among gold-correct completed edges, 76-96% have no supporting passage even under exhaustive retrieval, robustly across deletion rates (20%/40%), datasets (CWQ/WebQSP), and relation types (structural, commonsense, long-tail). Most Freebase-style facts simply do not occur as head-tail co-mentions in text. Textual faithfulness therefore measures provenance, not correctness – separated by a paradigm-level gap no in-corpus retrieval closes. This reframes edge completion. Since most completed edges – correct or not – are causally redundant for the answer (95-97% of correct answers do not depend on any unsupported edge), the central question shifts from "is the edge correct?" to "admit or abstain under provenance uncertainty?" Within this framing we present TGComplete, a provenance-favoring admission policy that retrieves evidence at a reasoning breakpoint, verifies a candidate through a lightweight loop, and abstains when support is absent. Against the generate-to-complete baseline GoG, it attains higher edge precision against gold (15-21% vs 3-14%), with no statistically detectable EM loss and 3.1-7.4 times higher strict faithfulness of admitted edges – at the cost of lower recall. We position TGComplete not as uniformly better, but as a principled point on a precision/provenance-recall trade-off, appropriate when auditability matters.

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

Food4All: An Agentic Framework and Benchmark for Food Resource Navigation with Adaptive User Understanding

Food assistance referral requires conversational agents to translate underspecified, often noisy help-seeking dialogues into locally valid resource recommendations. We present Food4All, an agentic food-resource referral framework and benchmark grounded in 686 structured Indiana food resources. Food4All couples a food-specific search tool with 300 multi-turn evaluation tasks spanning single food needs, composite cases with access or document constraints, and five non-ideal user interaction traits: unreasonable demands, rambling responses, impatience, incomplete answers, and inconsistent information. We evaluate six Large Language Models (LLMs) on requirement grounding, resource retrieval, final referral correctness, and interaction efficiency. Although the strongest model achieves 96.33% referral accuracy, our diagnostics reveal persistent failures in grounding schedule, eligibility, intake, and document constraints, as well as failures to preserve valid retrieved resources in the final recommendation. Trait-level analysis further shows that different non-ideal behaviors stress different parts of the referral pipeline. Food4All provides a controlled testbed for studying tool-calling agents in constraint-sensitive food assistance referral under realistic user interaction challenges.

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

Soft-Prompt Tuning for Fair and Efficient LLM Benchmark Evaluation

Benchmark scores often misrepresent a large language model's (LLM's) knowledge, because they rely, e.g., on the model's ability to follow specific formatting requirements. This especially penalizes base models that may know the correct answers but lack the ability – typically introduced in post-training – to structure them as instructed. To overcome this, we propose soft-prompt tuning, an efficient, fair, and architecture-agnostic model evaluation. By optimizing only 10 soft-prompt vectors (roughly 0.0006% parameters for a 7B model) over a short tuning period, we adapt models to specific benchmark formats, closing gaps in format-following and ensuring that underlying knowledge is accurately reflected in benchmark scores. This allows one to fairly compare different base models – trained with various pre-training recipes – on benchmarks without the need for full post-training. We evaluated soft-prompt tuning across 7 models and 7 datasets. The results show that (a) soft-prompt tuning saturates format-following within 80 steps (~640 samples) making it highly efficient, (b) soft-prompt tuning significantly outperforms zero- and few-shot prompting, surfacing base model knowledge that standard prompting misses, that (c) even post-trained models can benefit from soft-prompts to maximize format compliance, and that (d) soft-prompted base model performance predicts post-trained model rankings more reliably than zero- and few-shot baselines, offering a low-cost proxy for downstream model quality. Our contributions include (1) metrics which disentangle format-following and knowledge accuracy, (2) a fairer benchmarking protocol of LLM knowledge, and (3) a cost- and memory-effective recipe to identify optimal pre-training strategies early in LLM development.

14.
arXiv (CS.CL) 2026-06-25

Probing in the Wild: A Case Study of Self-Supervised Speech Representations on Mandarin Sub-dialects with Unsupervised Articulatory Analysis

While self-supervised speech models have achieved strong performance across speech tasks, relatively little is known about how their internal phonetic representations behave under fine-grained dialect variation. Existing probing studies typically rely on curated corpora with manual phonetic annotations, limiting their applicability to naturally occurring dialect speech. We present a case study of articulatory feature representations in a Mandarin self-supervised speech model using an entirely unlabeled probing pipeline. Phone sequences are generated using a language-agnostic universal phone recognizer and mapped to articulatory feature vectors, enabling frame-level probing without manual annotation. Our results reveal a structured pattern in articulatory feature decodability across Mandarin sub-dialects. Acoustically salient features such as labiality and stridency remain comparatively stable, whereas features associated with finer spectral distinctions exhibit larger dialect-dependent variation. This variation is driven primarily by elevated decodability for Beijing speech relative to other Mandarin sub-dialects. Layer-wise analyses further show distinct representational dynamics for these feature groups. These findings suggest that language-agnostic articulatory probing can be applied to real-world dialect corpora and that dialect sensitivity in self-supervised speech representations is unevenly distributed across articulatory dimensions.

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

MCR-VQGAN: A Scalable and Cost-Effective Tau PET Synthesis Approach for Alzheimer's Disease Imaging

Tau positron emission tomography (PET) is a critical diagnostic modality for Alzheimer's disease (AD), but its widespread clinical adoption is hindered by radiation exposure, limited availability, high clinical workload, and substantial financial costs. To address these limitations, we propose the Multi-scale CBAM Residual Vector Quantized Generative Adversarial Network (MCR-VQGAN) to synthesize high-fidelity tau PET images from structural T1-weighted MRI. MCR-VQGAN advances the standard VQGAN architecture through three enhancements: multi-scale convolutions, ResNet blocks, and Convolutional Block Attention Modules (CBAM), which collectively improve the capture of local and global features. Using 222 paired T1-weighted MRI and tau PET scans from the ADNI database, we trained and compared MCR-VQGAN against cGAN, WGAN-GP, CycleGAN, and baseline VQGAN. MCR-VQGAN achieved superior image synthesis performance across all metrics (MSE = 0.0056 +/- 0.0061, PSNR = 30.65 +/- 4.47 dB, SSIM = 0.9263 +/- 0.0469). A CNN-based AD classifier trained on real tau PET achieved comparable accuracy on real (63.64%) and synthetic (65.91%) images, indicating that diagnostically relevant features are preserved. Regional SUVR-equivalent analysis across Braak-defined ROIs further indicated strong agreement between real and synthetic tau PET (Pearson r = 0.78-0.88; ICC = 0.71-0.84), with the strongest agreement in Braak V/VI (ICC = 0.838). Together, these results suggest that MCR-VQGAN offers a promising and scalable surrogate for conventional tau PET imaging, potentially improving the accessibility of tau biomarkers for AD research and clinical workflows.

16.
arXiv (CS.CL) 2026-06-15

Coping in Crisis: Computational Modeling of Coping Styles in Digital Crisis Discourse During the 2023 Turkiye Earthquake

How do people cope when disaster strikes and can we detect it at scale, in real time, from what they write? This study addresses that question using over one million Turkish-language tweets posted in the aftermath of the February 6, 2023 earthquake in Turkiye, which unfolded in a deeply polarized political context just months before a national election. Drawing on Lazarus and Folkman's (1984) coping theory, we develop a multi-label BERTurk classifier to detect three coping styles (problem-focused, emotion-focused, and meaning-making) across four theoretically motivated crisis phases. BERTurk achieves a macro F1 of 0.693, substantially outperforming a zero-shot mDeBERTa baseline (macro F1 = 0.324). Applied to the full corpus, the classifier reveals a clear temporal trajectory: problem-focused coping dominates the urgency phase and declines sharply, emotion-focused coping rises and stabilizes, and meaning-making increases monotonically. Anger correlates most strongly with meaning-making (Spearman r = 0.387), suggesting it functions as a mobilizing force toward blame attribution rather than practical action. These findings demonstrate that coping theory can be reliably operationalized in real-world digital crisis data and that doing so can help humanitarian organizations tailor their responses to where a population actually is.

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

AgentLeak: A Benchmark for Internal-Channel Privacy Leakage in Multi-Agent LLM Systems

arXiv:2602.11510v3 Announce Type: replace Abstract: Multi-agent Large Language Model (LLM) systems create privacy risks that current output-only benchmarks cannot measure. When agents coordinate on tasks, sensitive data may pass through inter-agent messages, shared memory, and tool arguments, all pathways that final-output audits typically do not inspect. We introduce AgentLeak, a benchmark for evaluating internal-channel privacy leakage in multi-agent LLM systems. AgentLeak instruments seven privacy-relevant communication pathways and provides a large-scale empirical evaluation focused on final outputs, inter-agent messages, and shared memory. Across 1,000 scenarios spanning healthcare, finance, legal, and corporate domains, five production LLMs (GPT-4o, GPT-4o-mini, Claude 3.5 Sonnet, Mistral Large, and Llama 3.3 70B), and 4,979 validated execution traces, we find that multi-agent configurations reduce final-output leakage (C1: 27.2% vs 43.2% in single-agent mode) compared with single-agent baselines but introduce internal channels that raise total system exposure to 68.9% (aggregated across C1, C2, C5). Inter-agent messages (C2) leak at 68.8%, compared with 27.2% for final outputs (C1), meaning that output-only audits miss 41.7% of violations. Across all five models and four domains, the pattern C2 $\geq$ C1 holds consistently. These results suggest, within the evaluated coordinator-worker setting, that privacy risk in multi-agent systems is strongly shaped by architectural coordination channels rather than final-output behavior alone: it arises from internal channels that remain invisible to standard output-level defenses.

18.
arXiv (quant-ph) 2026-06-16

Information geometry and entanglement under phase-space deformation through nonsymplectic congruence transformation

arXiv:2505.02269v3 Announce Type: replace Abstract: The Fisher-Rao (FR) information matrix is a central object in multiparameter quantum estimation theory. The geometry of a quantum state can be envisaged through the Riemannian manifold generated by the FR-metric corresponding to the quantum state. Interestingly, any congruence transformation $GL(2n,\mathbb{R})$ in phase space leaves the FR-distance for Gaussian states invariant. In the present paper, we investigate whether this isometry affects the entanglement in the bipartite system. It turns out that the entanglement-generating congruent transformation depends upon the system and background space. To make our study relevant to physical systems, we choose Bopp's shift in phase space as an example of $GL(2n,\mathbb{R})$, so that the results can be interpreted in terms of noncommutative (NC) phase-space deformation. We provide an estimation of the measure of entangled states over separable states for bipartite Gaussian states under a Bopp's shift. Since the dynamics of free oscillators in background NC-space is mathematically equivalent to the dynamics of a charged particle under a homogeneous magnetic field, we provide an outline for a gedankenexperiment through photocurrent measurement in order to determine the effects of congruent transformation on the distinguishibility of Gaussian states.

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

Diffusion-based Cumulative Adversarial Purification for Vision Language Models

Vision Language Models (VLMs) have shown remarkable capabilities in multimodal understanding, yet their susceptibility to adversarial perturbations poses a significant threat to their reliability in real-world applications. Despite often being imperceptible to humans, these perturbations can drastically alter model outputs, leading to erroneous interpretations and decisions. This paper introduces DiffCAP, a novel diffusion-based purification strategy that can effectively neutralize adversarial corruptions in VLMs. We theoretically establish a provable recovery region in the forward diffusion process and meanwhile quantify the convergence rate of semantic variation with respect to VLMs. These findings manifest that adversarial effects monotonically fade as diffusion unfolds. Guided by this principle, DiffCAP leverages noise injection with a similarity threshold of VLM embeddings as an adaptive criterion, before reverse diffusion restores a clean and reliable representation for VLM inference. Through extensive experiments across six datasets with three VLMs under varying attack strengths in three task scenarios, we show that DiffCAP outperforms existing defense techniques by a substantial margin. Notably, DiffCAP significantly reduces both hyperparameter tuning complexity and the required diffusion time, thereby accelerating the denoising process. Equipped with theorems and empirical support, DiffCAP provides a robust and practical solution for securely deploying VLMs in adversarial environments. The source code is available at https://github.com/JasonFu1998/DiffCAP.

20.
arXiv (CS.LG) 2026-06-17

Toward Controllable Catalyst Inverse Design via Large-Scale Autoregressive Pretraining

arXiv:2606.17445v1 Announce Type: new Abstract: Inverse design of heterogeneous catalysts remains challenging because catalyst surfaces exhibit substantial structural complexity with coupled surface-adsorbate interactions across a vast chemical space that is difficult to explore efficiently through conventional screening alone. Although machine learning-based high-throughput screening has accelerated catalyst discovery, its efficiency inevitably declines as the search space grows, motivating the development of generative models that can directly construct catalysts with target properties. Here, we present a conditional catalyst generative model based on the Generative Pretrained Transformer architecture with a numerical embedding layer that enables the generation of catalyst structures conditioned on both categorical and continuous properties within a single autoregressive framework. The model was pretrained on 133 million catalyst structures and subsequently fine-tuned on approximately 460,000 optimized structures with associated categorical properties and binding energies for conditional generation. The resulting model achieved 98% structural validity, 95% optimization validity, and high categorical condition fidelity, with a 93 % joint match rate for adsorbate type and composition. For binding energy conditioning, the match rate of approximately 20% represents a four-fold improvement over the baseline training distribution, and the generated distributions shift systematically toward the target values, enabling a 1.5 to 4-fold improvement in screening efficiency for reaction-targeted catalyst discovery without additional fine-tuning. These results show that large-scale autoregressive pre-training, combined with explicit property conditioning, provides a practical route toward controllable catalyst generation and accelerated catalysts discovery.

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

Replay What Matters: Off-Policy Replay for Efficient LLM Reinforcement Unlearning

LLM unlearning has emerged as a cost-effective alternative to full retraining for removing hazardous knowledge from pretrained models while preserving general utility. Recent RL-based methods such as RULE reformulate unlearning as learning a refusal behavior, but their on-policy optimization repeatedly samples from the same forget and retain/boundary prompts throughout training. We identify a critical inefficiency in this process: easy cases quickly converge and provide little useful gradient signal, while hard cases near the forget/retain boundary continue to produce low-reward rollouts that are discarded after a single use. To address this issue, we propose ReRULE, an off-policy replay enhancement for reinforcement unlearning. ReRULE stores low-reward hard-case rollout groups in a replay buffer during early GRPO training and reuses them in later stages through importance-sampled off-policy updates, redirecting computation toward boundary cases that still require learning. Theoretically, we show that ReRULE yields a tighter hard-case convergence bound than pure on-policy RULE. Empirically, ReRULE improves MUSE-Books Retain Quality from 46.3 to 56.2 while adding only 5–11% training time across benchmarks. Its limited improvement on the simpler TOFU setting further supports the intended conditional behavior: replay is most beneficial when the hard/easy disparity is pronounced.

22.
arXiv (CS.CL) 2026-06-15

Jacobian Scopes: token-level causal attributions in LLMs

Large language models (LLMs) make next-token predictions based on clues present in their context, such as semantic descriptions and in-context examples. Yet, elucidating which prior tokens most strongly influence a given prediction remains challenging due to the proliferation of layers and attention heads in modern architectures. We propose Jacobian Scopes, a suite of gradient-based, token-level causal attribution methods for interpreting LLM predictions. Grounded in perturbation theory and information geometry, Jacobian Scopes quantify how input tokens influence various aspects of a model's prediction, such as specific logits, the full predictive distribution, and model uncertainty (effective temperature). Through case studies spanning instruction understanding, translation, and in-context learning (ICL), we demonstrate how Jacobian Scopes reveal implicit political biases, uncover word- and phrase-level translation strategies, and shed light on recently debated mechanisms underlying in-context time-series forecasting. To facilitate exploration of Jacobian Scopes on custom text, we open-source our implementations and provide a cloud-hosted interactive demo at https://huggingface.co/spaces/Typony/JacobianScopes.

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

The Value Axis: Language Models Encode Whether They're on the Right Track

We investigate whether language models internally track the value of their current trajectory, defined as the likelihood that their ongoing strategy will achieve their goals. Using synthetic, in-context reinforcement learning data, we construct a "value" axis for Qwen3-8B. We find that activations along this axis distinguish between high vs. low verbalized confidence, rollouts without and with backtracking, and correct vs. corrupted code. Steering towards high value causally suppresses self-correction and reduces explanatory verbosity, while steering towards low value induces backtracking and exploration. We demonstrate that direct preference optimization (DPO) can increase the internal value of rewarded behaviors (e.g. use a certain word), causing the model to act more confidently after exhibiting them. Finally, we apply the value axis to study in-the-wild settings. For example, we find that Qwen assigns low value to politically sensitive chat queries after post-training and that supervised fine-tuning increases internal confidence within the training domain. Our results suggest that language models linearly encode an estimate of expected goal success that modulates their confidence in pursuing a direction.

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

Adaptive generative moment matching networks for improved learning of dependence structures

arXiv:2508.21531v2 Announce Type: replace-cross Abstract: An adaptive bandwidth selection procedure for the mixture kernel in the maximum mean discrepancy (MMD) for fitting generative moment matching networks (GMMNs) is introduced, and improved learning of copula random number generators is demonstrated. Based on the relative error of the training loss, the number of kernels is increased during training; additionally, the relative error of the validation loss is used as an early stopping criterion. While training time remains similar, adaptively training GMMNs (AGMMNs) significantly increases training performance, which is shown based on validation MMD trajectories, samples and validation MMD values. Superiority of AGMMNs over GMMNs and parametric copula models is also demonstrated in terms of three applications. First, convergence rates of estimators based on quasi-random versus pseudo-random samples from copulas are investigated in dimensions as large as 100 for the first time. Second, replicated validation MMDs, as well as Monte Carlo and quasi-Monte Carlo applications demonstrate the improved training of AGMMNs for a copula model implied by the 50 constituents of the S&P 500 index after deGARCHing. Last, both the latter dataset and 50 constituents of the FTSE 100 are used to demonstrate that the improved training of AGMMNs indeed translates to an improved model prediction.

25.
bioRxiv (Bioinfo) 2026-06-13

ADMETron: An AI-driven SaaS platform for comprehensive ADMET prediction and compound prioritisation

ONTOSIGHT(R) ADMETron is an AI-driven platform designed for rapid prediction and visualization of Absorption, Distribution, Metabolism, Excretion, and Toxicity (ADMET) properties to support modern drug discovery. The platform integrates an interactive web interface with a scalable predictive engine, enabling high-throughput virtual screening and batch analysis of chemical compounds. Its core architecture combines recurrent neural network (RNN)-derived molecular embeddings from SMILES representations with physicochemical descriptors, which are subsequently modeled using gradient boosting machines (GBMs). This framework provides predictions across 34 ADMET endpoints, including physicochemical properties, absorption, CYP450 interactions, hERG liability, and mutagenicity. The predictive performance of ADMETron was evaluated using benchmark datasets from the Therapeutics Data Commons (TDC), demonstrating strong performance and generalizability across both classification and regression tasks. Beyond predictive modeling, the platform introduces an interactive radar graph-based structure-activity relationship (SAR) visualization framework that enables real-time comparison of multiple compounds and reference drugs across selected ADMET parameters. This feature facilitates intuitive interpretation of multidimensional molecular profiles and supports lead optimization and compound prioritization. Comparative assessment against widely used online ADMET tools further demonstrated broad endpoint coverage spanning pharmacokinetic, physicochemical, toxicity, and medicinal chemistry properties within a unified environment. Together, these capabilities establish ADMETron as a comprehensive platform for ADMET assessment and data-driven decision-making in drug discovery. (https://admetron.partex.ai/).