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01.
arXiv (quant-ph) 2026-06-16

The Quantum Transition State

Authors:

arXiv:2606.10266v2 Announce Type: replace Abstract: The transition state – the critical configuration separating reactants from products – is the central organizing concept of chemical reaction rate theory, yet for nearly a century it has been thought to have no exact quantum counterpart: the recrossing-free, one-way flux through a transition state appears to demand simultaneous knowledge of position and momentum, in conflict with the uncertainty principle. We show this obstruction is illusory and construct the quantum transition state directly from the exact quantum flow. Its stable and unstable invariant manifolds intersect in a unique bounded trajectory – the quantum transition-state trajectory – anchoring a moving dividing surface that each reactive characteristic crosses exactly once, yielding a one-way flux of the standard quantum probability current. The geometric framework underlying classical transition-state theory thus survives intact in exact quantum mechanics, in a fundamentally quantum form.

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

Boundary Embedding Shaping with Adaptive Contrastive Learning for Graph Structural Disentanglement

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

03.
arXiv (math.PR) 2026-06-15

Scaling limits of multitype Bienaymé trees

arXiv:2507.23241v2 Announce Type: replace Abstract: We consider critical multitype Bienaymé trees that are either irreducible or possess a critical irreducible component with attached subcritical components. These trees are studied under two distinct conditioning frameworks: first, conditioning on the value of a linear combination of the numbers of vertices of given types; and second, conditioning on the precise number of vertices belonging to a selected subset of types. We prove that, under a finite exponential moment condition, the scaling limit as the tree size tends to infinity is given by the Brownian Continuum Random Tree. Additionally, we establish strong nonasymptotic tail bounds for the height of such trees. Our main tools include a flattening operation applied to multitype trees and sharp estimates regarding the structure of monotype trees with a given sequence of degrees.

04.
arXiv (quant-ph) 2026-06-11

Fermions are fundamentally more nonlocal than Bosons

arXiv:2606.12363v1 Announce Type: new Abstract: Bell's theorem shows that entangled quantum particles can exhibit correlations that classical particles cannot reproduce without an additional nonlocal resource, such as communication. In this sense, quantum particles are fundamentally more nonlocal than classical ones, and entanglement becomes unavoidable in physics. Here we prove the analogous result within quantum theory itself: indistinguishable fermions transmitted through a quantum network can generate correlations that distinguishable particles or indistinguishable bosons cannot reproduce without additional communication. In the same sense, fermions are fundamentally more nonlocal than bosons or distinguishable particles, motivating fermionic anticommutation and indistinguishability as unavoidable operational resources. Our result further implies that fermions can strictly surpass all qubit-based protocols for certain distributed computing tasks, demonstrating that a complete understanding of information processing requires going beyond qubits to fermionic information carriers - febits.

05.
arXiv (CS.LG) 2026-06-12

Robustness Verification of Recurrent Neural Networks with Abstraction Refinement

arXiv:2606.12490v1 Announce Type: new Abstract: Certified local robustness verification for recurrent neural networks (RNNs) is challenging because approximation errors introduced by nonlinear relaxations can propagate through recurrent connections and accumulate over time. As a result, scalable linear bound propagation methods often become overly conservative and fail to certify inputs that are in fact robust, especially when many pre-activation intervals cross zero. We propose an abstraction-refinement framework for RNN verification that partitions such intervals to remove the dominant relaxation error: on each refined branch, ReLU becomes exact, and smooth activations such as tanh and sigmoid admit substantially tighter linear envelopes. To control the combinatorial cost of splitting in long sequences, we introduce a SHAP-guided timestep selection strategy that ranks hidden states by their contribution to the verification objective and refines only the most critical timesteps in temporal order. Experiments on CIFAR10 and MNIST stroke benchmarks demonstrate consistent improvements in verification success and robustness-margin tightness over abstraction-only baselines, while exposing clear runtime trade-offs between ReLU and tanh models.

06.
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.

07.
medRxiv (Medicine) 2026-06-22

Regional Service-System Conditions Associated with Facility-Linked Home-Based Specialist Care in Japan: A Claims-Based Ecological Study of Home Dialysis

Authors:

Background Complex chronic care is increasingly delivered in patients' homes while remaining linked to specialist facilities for training, monitoring, and backup care. Home dialysis provides a useful case because peritoneal dialysis (PD) and home hemodialysis (HHD) share a home-facility delivery structure but differ in technical and operational requirements. This study examined regional service-system conditions associated with the presence and scale of PD and HHD in Japan. Methods This ecological study used publicly available claims, administrative, census, and geospatial data harmonized to 334 Secondary Medical Areas. Regional indicators were organized into four domains: dialysis service delivery, implementation support for home-based care, hospital backup capacity, and living and sociodemographic context. Diffusion was examined using claims-based indicators of regional presence and post-presence scale, analyzed separately for PD and HHD with Firth penalized logistic regression and zero-truncated negative binomial regression, respectively. Results PD was observed in 271 regions and HHD in 109. Patterns of associated regional conditions differed by modality and stage. PD was associated mainly with existing dialysis-service organization, whereas HHD was associated with broader regional supports, including home-care delivery, living infrastructure, transition support, and hospital-system indicators. Conditions associated with presence differed from those associated with scale. Cross-modality associations suggested that shared regional factors may shape the distribution of both modalities. Conclusions Regional conditions for home dialysis diffusion in Japan differed by modality and stage. PD was linked mainly to existing dialysis-service organization, whereas HHD was linked to multi-domain regional support for technically demanding home treatment. Under standardized reimbursement, local service-system capacity may remain important for modality- and stage-specific diffusion of home dialysis.

08.
arXiv (CS.CL) 2026-06-16

Bridging Passive and Active: Enhancing Conversation Starter Recommendation via Active Expression Modeling

Large Language Model (LLM)-driven conversational search is shifting information retrieval from reactive keyword matching to proactive, open-ended dialogues. In this context, Conversation Starters are widely deployed to provide personalized query recommendations that help users initiate dialogues. Conventionally, recommending these starters relies on a closed "exposure-click" loop. Yet, this feedback loop mechanism traps the system in an echo chamber where, compounded by data sparsity, it fails to capture the dynamic nature of conversational search intents shaped by the open world. As a result, the system skews towards popular but generic suggestions. In this work, we uncover an untapped paradigm shift to shatter this harmful feedback loop: harnessing user "free will" through active user expressions. Unlike traditional recommendations, conversational search empowers users to bypass menus entirely through manually typed queries. The open-world intents in active queries hold the key to breaking this loop. However, incorporating them is non-trivial: (1) there exists an inherent distribution shift between active queries and formulated starters. (2) Furthermore, the "non-ID-able" nature of open text renders traditional item-based popularity statistics ineffective for large-scale industrial streaming training. To this end, we propose Passive-Active Bridge (PA-Bridge), a novel framework that employs an adversarial distribution aligner to bridge the distributional gap between passively recommended starters and active expressions. Moreover, we introduce a semantic discretizer to enable the deployment of popularity debiasing algorithms. Online A/B tests on our platform, demonstrate that PA-Bridge significantly boosts the Feature Penetration Rate by 0.54% and User Active Days by 0.04%.

09.
arXiv (CS.AI) 2026-06-19

Automating SKILL.md Generation for Computer-Using Agents via Interaction Trajectory Mining

arXiv:2606.20363v1 Announce Type: new Abstract: Explicit skill libraries make computer-using agents easier to inspect, but it remains unclear whether such libraries can be mined from interaction data in a way that improves downstream policies. We study this question through a three-stage pipeline that segments GUI trajectories, clusters segments into candidate skills, and trains a skill-aware policy from the resulting annotations. The mined clusters are readable on the source benchmark: five of eight clusters have at least 0.95 purity against InteraSkill Workflows labels. However, readability does not imply transfer. GRPO improves IW skill-step accuracy only from 18.5\% to 20.5\%, leaves BrowseComp+ essentially unchanged, and underperforms trivial frequency priors on key source-domain metrics. We therefore present the method as a diagnostic study: trajectory mining can expose inspectable skill structure, but the current boundary detector, orderless segment representation, and offline reward model are insufficient for reliable cross-domain policy improvement.

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

Semantic DLM+: Improving Diffusion Language Models through Bias-variance Trade-off in Transition Kernel Design

arXiv:2606.15327v1 Announce Type: new Abstract: Diffusion Language Models (DLMs) have demonstrated strong scaling capacity as alternatives to autoregressive language models. However, their performance is highly sensitive to the choice of transition kernels, and poorly designed kernels can lead to issues like training instability, slow convergence, and biased sampling. In this paper, we study this sensitivity through a principled analysis of generalization error and identify three critical factors: asymptotic bias (difficulty in approximating the posterior distribution), exposure bias (error propagation during sampling), and optimization variance induced by kernel dispersion. We further compare different transition kernels: masking diffusion yields sparse and easier posterior-approximation targets, while uniform diffusion provides stronger sampling-side repair but induces harder approximation. Motivated by this trade-off, we revisit a previously overlooked variant, semantic DLM (SemDLM), where the transition kernel corrupts tokens to neighborhoods that are semantically similar. Our theory suggests that SemDLM can serve as a plausible middle ground by reducing the posterior approximation difficulty of uniform diffusion while retaining repair ability. However, we find that SemDLM suffers from a semantic basin problem, where sampling repeatedly stays within a semantic region and produces low-diversity text. To address this, we propose SemDLM+, which adds a global transition and a semantic-frequency penalty during sampling. Experiments on LM1B and OpenWebText show that SemDLM+ improves training dynamics and achieves competitive language modeling and generation quality with satisfactory diversity.

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

Red-Teaming Agent Execution Contexts: Open-World Security Evaluation on OpenClaw

arXiv:2605.11047v2 Announce Type: replace-cross Abstract: Agentic language-model systems increasingly rely on mutable execution contexts, including files, memory, tools, skills, and auxiliary artifacts, creating security risks beyond explicit user prompts. This paper presents DeepTrap, an automated framework for discovering contextual vulnerabilities in OpenClaw. DeepTrap formulates adversarial context manipulation as a black-box trajectory-level optimization problem that balances risk realization, benign-task preservation, and stealth. It combines risk-conditioned evaluation, multi-objective trajectory scoring, reward-guided beam search, and reflection-based deep probing to identify high-value compromised contexts. We construct a 42-case benchmark spanning six vulnerability classes and seven operational scenarios, and evaluate nine target models using attack and utility grading scores. Results show that contextual compromise can induce substantial unsafe behavior while preserving user-facing task completion, demonstrating that final-response evaluation is insufficient. The findings highlight the need for execution-centric security evaluation of agentic AI systems. Our code is released at: https://github.com/ZJUICSR/DeepTrap

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

Tight $L_\infty$ Sample Complexity for Low-Degree and Sparse Boolean Polynomials

arXiv:2606.17319v1 Announce Type: cross Abstract: Motivated by the optimization of bounded binary black-box functions, we study the problem of learning polynomial surrogates over the Boolean hypercube. To ensure that optimizing the surrogate yields good solutions for the underlying objective, we require uniform $L_\infty$-error guarantees rather than the usual $L_2$-type guarantees. We characterize the minimax sample complexity of uniform estimation under subgaussian noise for two classes of bounded polynomials. First, for polynomials of degree at most $d$ on $n$ variables, the sample complexity scales as $n^{d+1}$. Second, for $s$-sparse Fourier-Walsh polynomials with $s \leq n$, it scales as $ns^2$. These rates differ structurally from the noiseless setting, where uniform exact recovery scales as $n^d$ and $ns$, respectively. Our lower bounds hold even for arbitrary adaptive learners, showing that the additional factors are intrinsic to the noisy cases. Standard Fourier-analysis tools for the $L_2$-norm do not naturally extend to the $L_\infty$-setting in a way that yields uniform guarantees. Our proofs overcome this difficulty by relying on suitably chosen auxiliary norms that serve as proxies for controlling the $L_\infty$-error. Together, our results provide a tight characterization of the sample complexity of learning optimization-safe polynomial surrogates.

13.
arXiv (CS.CL) 2026-06-15

Detecting undisclosed LLM-generated content in parliamentary texts

In this paper, we evaluate the extent of undisclosed LLM-generated content in texts from the parliaments of the United Kingdom and Sweden. In many areas, such as in journalism or in academic writing, there are often requirements to clearly disclose whether AI tools, such as LLMs, have been used. In the case of parliamentary texts, the guidelines on disclosure of AI use are more vague. However, in order to maintain transparency and retain public trust, it is generally recommended that parliamentarians should state whether or not they have used AI when writing texts, such as parliamentary motions. Here, we train an interpretable (glass-box) text classifier using pre-LLM parliamentary texts and LLM-generated versions of such texts. We then apply the classifier to a test set containing recent parliamentary texts, finding a steady increase in undisclosed LLM use, in both parliaments, from 2022 onwards.

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

Uncertainty Quantification for Flow-Based Vision-Language-Action Models

arXiv:2606.18043v1 Announce Type: cross Abstract: Vision-language-action models (VLAs) combine vision-language backbones with expressive generative action heads trained via flow matching on large-scale robotic datasets. Despite their strong empirical performance in robotic manipulation, VLAs lack mechanisms to quantify confidence in their predictions and to detect when their actions may be unreliable. This presents a critical limitation for real-world deployment in non-stationary environments, where models inevitably encounter scenarios outside their pretraining distribution and may fail without warning. To address this, we derive an efficient method for quantifying epistemic uncertainty in flow-matching models by leveraging velocity-field disagreement (VFD) across a small ensemble. We successfully use this uncertainty estimate for failure detection during deployment and active fine-tuning of flow-based VLAs. To this end, we propose SAVE, a framework for uncertainty-guided active multitask fine-tuning that reduces the number of costly expert demonstrations required to adapt VLAs to new tasks. Through extensive experiments on the LIBERO benchmark, we demonstrate that VFD yields better-calibrated uncertainty estimates predictive of downstream performance, that VFD achieves strong performance in detecting failures, and that uncertainty-guided data acquisition with SAVE requires at least 22% fewer samples than baselines. In summary, our work shows that quantifying epistemic uncertainty in flow-based VLAs improves both failure awareness and adaptation. Project website: tum-lsy.github.io/uq_vla/.

15.
arXiv (CS.CV) 2026-06-11

TextHOI-3D: Text-to-3D Hand-Object Interaction via Discrete Multi-View Generation and Joint Mesh Optimization

Text-conditioned 3D generation has progressed rapidly for images and isolated objects, but producing a hand-object mesh remains challenging: the output must preserve language semantics, cross-view consistency, object geometry, articulated hand shape, and physically plausible contact. We present TextHOI-3D, a staged framework that uses generated multi-view observations as an explicit interface between text-conditioned visual generation and geometry-aware hand-object recovery. TextHOI-3D learns a compact VQ token space for fixed-camera hand-object observations, predicts multi-view visual tokens from text with a CLIP-conditioned visual autoregressive model, and recovers a unified hand-object mesh through prior initialization, multi-view joint optimization, and anti-penetration refinement. The design separates semantic generation from geometric recovery while keeping both stages connected by a discrete multi-view representation. On HO3D-derived evaluations, the multi-view setting reduces object CD from 17.26 mm to 4.92 mm and penetration volume from 5.3721 cm^3 to 0.2193 cm^3 compared with a single-view counterpart, while improving hand errors and surface F-scores. These results support multi-view visual tokens as an effective intermediate representation for text-driven 3D hand-object mesh creation.

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

Urban Heat MiniCubes: An AI-Ready dataset for urban heat research

arXiv:2606.11534v1 Announce Type: cross Abstract: Urban heat is amplified by impermeable surfaces and heterogeneous built environments, yet street-level variability remains difficult to quantify because multi-sensor observations are rarely available in consistent, analysis-ready form at the necessary spatiotemporal scales. We present "Urban Heat MiniCubes," a publicly available, FAIR-oriented dataset designed for machine learning applications in urban heat research. The dataset provides harmonized 90 x 90 km gridded data cubes for 48 cities in the Western Hemisphere spanning 2022-2023, with variables reprojected and collocated to a common grid to reduce preprocessing (e.g., reprojection, resampling, and spatiotemporal alignment). Urban Heat MiniCubes includes two complementary modalities: (i) higher-spatial-resolution, lower-frequency observations from Landsat 8/9 (e.g., surface reflectances) and Sentinel-1 (e.g., synthetic aperture radar backscatter), and (ii) higher-temporal-frequency, coarser observations from GOES-R (e.g., longwave infrared brightness temperatures) and a microwave land surface temperature product. We document variables and metadata and provide technical assessment using inter-variable analyses and autoencoder-based reconstruction-error summaries across pixel classes (e.g., water and cloud). Potential use cases and limitations are also discussed.

17.
Nature Biotechnology 2026-06-19

Optimized R2 retroelement complexes for DNA insertion into plant genomes

Traditional approaches for DNA insertion into plant genomes using Agrobacterium tumefaciens result in random integration. Newer genetic engineering methods based on nucleases, prime editors, transposases and recombinases extend capabilities but remain constrained with low efficiencies, off-target integration or limited payload size. Here we adapt the avian Taeniopygia guttata R2 protein (R2Tg) for targeted DNA insertion into plant genomes by engineering R2Tg expression cassettes and RNA payloads carrying intron-disrupted reporters, with optimized ribosomal DNA homology arms and untranslated regions. In Arabidopsis thaliana protoplasts, Nicotiana benthamiana leaves and Solanum lycopersicum seedlings, our R2Tg editor system achieves targeted insertion of full-length payloads ranging from 2.2 kb to 5 kb. In Nicotiana benthamiana leaves, integration occurs, on average, at 1 copy per genome, which is 30 times more efficient than that achieved by Cas9 homology-directed repair. This work establishes an R2Tg ribonucleoprotein platform for targeted DNA insertion into plant genomes, using a multicopy genomic safe-harbor site to enable efficient addition of multikilobase genes. R2 retrotransposons are used to integrate DNA into plant and crop 25S ribosomal DNA sites.

18.
arXiv (CS.CV) 2026-06-16

To forget is to preserve: Machine Unlearning for 3D medical image segmentation

With new data privacy laws such as the General Data Protection Regulation (GDPR) [1] that allow individuals to ask that any of their personal information be erased from trained machine learning models, there has been a push to investigate the unlearning of data from models as a way to comply with these laws. In this regard, based on four mechanics, we consider several approximate unlearning strategies applied to the MRBrainS18 dataset [2]. We use a 3D ResNet-50 [3] as a backbone architecture for segmentation that has been pre-trained with the Med3D framework [4]. Considering the pre-trained model as a baseline, we evaluate respective retention accuracy on 2 types of subjects, i.e., retain and forget. We assess these approaches through their Dice similarity coefficient and mean absolute error (MAE) values using two separate training horizons 20 and 50 epochs. The results show that the Noisy Label strategy had the best overall trade-off with a decrease of 93% in the forget set while maintaining 84% accuracy for the retained set after 50 epochs. All other strategies showed extreme levels of forgetting at higher epoch numbers while also demonstrating catastrophic degradation of their retain set performance. The results of this study provide a strict baseline of performance metrics for unlearning on a subject-specific level and provide practitioners with clear criteria for selecting the proper strategies.

19.
arXiv (CS.CV) 2026-06-18

Multi-Class Brain Tumor Classification Using Advanced Deep Learning Models: A Comparative Study

Despite recent advancements in deep learning, accurately classifying brain tumors from MRI images continues to pose challenges. In this research, we present a comprehensive evaluation of five different convolutional neural networks (CNN) architectures, including a customized baseline model and four pre-trained models - for use in classifying multi-class brain tumors using a clinically-sourced dataset of approximately 10,000 MRI images. We have utilized five different architectures; VGG16, VGG19, DenseNet121, and EfficientNetB0, which were all tested and trained within an identical experimental framework. Performance was measured by both overall accuracy and tumor-wise recall as a means to measure the clinically-relevant performance of each architecture. We found that EfficientNetB0 had the best overall classification accuracy at 95%, when compared to the other architectures tested; specifically VGG16 (94.37%), VGG19 (92.29%), DenseNet121 (90.91%) and the customized CNN (78.00%). An especially important finding of our research was the considerable improvement in detecting meningiomas; specifically, while simple CNNs could detect meningiomas with a recall rate of approximately 20%, EfficientNetB0 was able to detect meningiomas with a recall rate of 89%. Meningiomas are often difficult to detect because they can appear very subtly on MRI images. Additionally, an interesting finding was that the deeper VGG19 performed worse than the shallower VGG16. This indicates that in many cases the architectural efficiency of a CNN model may be more important than its depth when working with medical images. Overall, EfficientNetB0 appears to provide the optimal trade-off between classification accuracy, number of parameters used in the model and clinically meaningful performance.

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

Agents' Last Exam

Recent AI systems have achieved strong results on a wide range of benchmarks, yet these gains have not translated into economically meaningful deployment across many professional domains. We argue that this gap is largely an evaluation problem: widely used benchmarks lack sustained performance measurement on real and economically valuable workflows. This paper introduces Agents' Last Exam (ALE), a benchmark designed to evaluate AI agents on long horizon, economically valuable, real world tasks with verifiable outcomes. Developed in collaboration with 250+ industry experts, ALE covers non-physical industries defined with reference to O*NET / SOC 2018 (the U.S. federal occupational taxonomy). It is organized around a task taxonomy with 55 sub fields grouped into 13 industry clusters covering 1K+ tasks. Current results show that the hardest tier remains far from saturated: across mainstream harness and backbone configurations, the average full pass rate is below 1%. ALE is designed as a living benchmark: its task pool grows continuously as new workflows and industries are onboarded. More broadly, ALE is intended not merely as another leaderboard, but as an instrument for closing the gap between benchmark success and GDP relevant impact.

21.
arXiv (CS.CV) 2026-06-18

Learning Patient-Specific Disease Dynamics with Latent Flow Matching for Longitudinal Imaging Generation

Understanding disease progression is a central clinical challenge with direct implications for early diagnosis and personalized treatment. While recent generative approaches have attempted to model progression, key mismatches remain: disease dynamics are inherently continuous and monotonic, yet latent representations are often scattered, lacking semantic structure, and diffusion-based models disrupt continuity with random denoising process. In this work, we propose to treat the disease dynamic as a velocity field and leverage Flow Matching (FM) to align the temporal evolution of patient data. Unlike prior methods, it captures the intrinsic dynamic of disease, making the progression more interpretable. However, a key challenge remains: in latent space, Auto-Encoders (AEs) do not guarantee alignment across patients or correlation with clinical-severity indicators (e.g., age and disease conditions). To address this, we propose to learn patient-specific latent alignment, which enforces patient trajectories to lie along a specific axis, with magnitude increasing monotonically with disease severity. This leads to a consistent and semantically meaningful latent space. Together, we present $\Delta$-LFM, a framework for modeling patient-specific latent progression with flow matching. Across three longitudinal MRI benchmarks, $\Delta$-LFM demonstrates strong empirical performance and, more importantly, offers a new framework for interpreting and visualizing disease dynamics.

22.
arXiv (CS.LG) 2026-06-12

Contrastive Geometric Learning Unlocks Unified Structure- and Ligand-Based Drug Design

arXiv:2601.09693v3 Announce Type: replace Abstract: Structure-based and ligand-based computational drug design have traditionally relied on disjoint data sources and modeling assumptions, limiting their joint use at scale. In this work, we introduce Contrastive Geometric Learning for Unified Computational Drug Design (ConGLUDe), a single contrastive geometric model that unifies structure- and ligand-based training. ConGLUDe couples a geometric protein encoder that produces whole-protein representations and implicit embeddings of predicted binding sites with a fast ligand encoder, removing the need for predefined pockets. By aligning ligands with both global protein representations and multiple candidate binding sites through contrastive learning, ConGLUDe supports ligand-conditioned pocket prediction in addition to virtual screening and target fishing, while being trained jointly on protein-ligand complexes and large-scale bioactivity data. Across diverse benchmarks, ConGLUDe achieves competitive zero-shot virtual screening performance, substantially outperforms existing methods on a challenging target fishing task, and demonstrates state-of-the-art ligand-conditioned pocket selection. These results highlight the advantages of unified structure-ligand training and position ConGLUDe as a step toward general-purpose foundation models for drug discovery.

23.
arXiv (CS.CV) 2026-06-15

A Multi-Domain Feature Fusion Framework for Generalizable Deepfake Detection Across Different Generators

Deepfakes are artificially generated images, audio, or videos that threaten privacy, security, and information integrity. Detecting such content is crucial for countering disinformation, as the latest models generate highly realistic content. While spatial- or frequency-based approaches achieve good detection rates on Generative Adversarial Networks (GANs)-based generated deepfakes, they often struggle with recent diffusion model-generated images. In particular, existing approaches rarely exploit complementary multi-domain representations or systematically evaluate cross-generator robustness. To address these challenges, we propose a multi-domain deepfake detection framework called SGFF-Net (Spatial-Gradient-Frequency Fusion Network) that integrates spatial, gradient, and DWT (Discrete Wavelet Transform)-based frequency representations within a dual residual learning architecture. Experimental results show that the SGFF-Net achieves 98.95\% accuracy in intra-dataset evaluation and improves performance in both cross-model (70.46\%) and cross-paradigm (69.94\%) settings. Incorporating multi-source training and data augmentation further enhances robustness, increasing accuracy from 70.46\% to 79.80\% in cross-model evaluation, from 69\% to 78\% in cross-paradigm evaluation, and from 61.50\% to 75.80\% on real-world data. Unlike single-domain detectors, the SGFF-Net learns complementary forensic cues across spatial, gradient, and wavelet-frequency domains, resulting in greater robustness under cross-generator and cross-paradigm evaluation. The results further show that combining multi-domain representations with data diversity and augmentation substantially improves generalization, providing practical insights for developing more reliable deepfake detection systems.

24.
arXiv (CS.AI) 2026-06-19

Toward Calibrated Mixture-of-Experts Under Distribution Shift

arXiv:2606.20544v1 Announce Type: new Abstract: Calibration aligns a model's predictive uncertainty with the frequencies of its empirical outcomes and is important for understanding and trusting reported probabilities. Recent work shows that enforcing calibration at the level of individual predictors can improve ensemble accuracy and calibration, with mixture-of-experts (MoE) models showing strong empirical improvements in particular; however, the conditions under which calibration helps MoE are not well understood. In this work, we study how MoE models behave under distribution shift, focusing on how routing mechanisms interact with expert-level calibration. We show that expert calibration is sufficient to ensure calibration of the overall model under a broad class of distribution shifts in hard-routed models, but is insufficient for calibrating soft-routed models. To address this, we propose an adversarial reweighting that penalizes calibration errors of the routed aggregate under distribution shift, and we demonstrate that it improves the accuracy-calibration tradeoff both on average and on difficult subsets of the data, across model classes, prediction tasks, and distribution shifts.

25.
arXiv (CS.AI) 2026-06-19

The Tao of Agency: Autotelic AI, Embedded Agency and Dissolution of the Self

Authors:

arXiv:2606.19924v1 Announce Type: new Abstract: Most artificial intelligence systems are built on the assumption that goals are exogenous and specified by the designer. Exploring what happens when an agent begins generating its own goals opens the field of autotelic AI. Agents are expected not merely to pursue objectives but to discover them. In this article, we trace its consequences through intrinsic motivation, resource-driven priors, causal-interventional learning, homeostasis, and embeddedness; the last of which is found to be a necessary but not sufficient condition for autotelic agency. Embeddedness individuates the agent at the cost of revealing that the individuation is non-unique, such that the same dynamics admit many valid partitions, each defining a different candidate self. The deepest problem with autotelic AI is therefore not how the agent generates goals, but how it generates and relativizes the self to which the goals are assigned. The agent must believe in its own boundary in order to act, and see through that boundary in order to understand. We consolidate these developments into a single framework and extend it along three directions: a quantum formulation in which the agent-environment cut becomes physical, a philosophical reading against non-dual contemplative traditions, and a concrete LLM-based agentic instantiation.