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01.
arXiv (math.PR) 2026-06-11

Additive Noise, Shift Recovery, and Signed Signals in the Cumulative Distribution Transform

arXiv:2606.11432v1 Announce Type: cross Abstract: The cumulative distribution transform (CDT) is a quantile-based transport representation that exactly linearizes one-dimensional translations of positive densities. We study how this structure behaves under additive perturbations and how it can be exploited for shift recovery. Under a local nondegeneracy condition, we derive a first-order expansion showing that additive noise in physical space induces a nonlocal perturbation in CDT space through the primitive of the noise, weighted by the reciprocal density. This yields an explicit description of transform-domain sensitivity and shows, in particular, that perturbations are amplified in low-density regions. When the physical-space perturbation is modeled as a centered Gaussian random field, the induced first-order CDT perturbation is again Gaussian, with an explicit covariance kernel. We then use this structure to study recovery in CDT coordinates. In the known-template setting, the transport shift is obtained by projection onto the constant mode, giving an explicit estimator together with exactness in the noiseless case and a stability bound under perturbations. In the unknown-template setting, multiple observations permit joint recovery of the shifts and a common template up to the natural constant-mode gauge, leading to a simple de-shift–and–average procedure. We also consider a signed-signal analogue based on the signed cumulative distribution transform (SCDT), where shifts are estimated numerically by feature matching and unknown templates are recovered by alternating alignment and averaging. Numerical experiments validate the perturbation analysis and illustrate effective recovery for both density-valued and signed signals.

02.
arXiv (CS.LG) 2026-06-11

Intention Driven Identification of In-Possession Match Phases in Association Football through Temporal Graph Learning

arXiv:2606.09289v2 Announce Type: replace Abstract: Understanding tactical organisation of association football, hereafter referred to as football, requires identifying distinct match phases. Yet in-possession phases are rarely directly observable and are shaped by evolving tactical intentions, rather than spatial patterns alone. This study proposes a data-driven framework for identifying in-possession match phases from spatiotemporal tracking data. Seven German Bundesliga matches recorded at 25 Hz with TRACAB were analysed. A hierarchical phase model was defined with three tactical intentions (Invade Opponent Space, Keep Possession, Scoring) and six phases (Build Up, Progression, Counter Attack, Maintenance, Sustained Threat, Finishing). A Temporal Graph Attention Network (T-GAN) was developed to combine frame-level player-interaction graphs, contextual features, and Transformer-based temporal modelling. Performance was evaluated using frame-level F1 and a sequence-aware Intersection over Truth-Dominance (IoT-D) metric. T-GAN achieved macro-average frame-level F1 scores of 0.87 at the intention level, 0.76 for invasion-related phases, and 0.79 for scoring phases. At the sequence level, mean diagonal IoT-D F1 increased from 0.68 to 0.79 for intentions and from 0.61 to 0.71 for phases after post-processing, indicating improved temporal coherence. Model comparisons showed that sequence modelling was the main driver of segmentation quality, while graph-based relational modelling was particularly beneficial for Counter Attack recognition. Exploratory player attention analysis further suggested that wide and midfield positional groups contributed strongly to phase discrimination. Overall, the framework translates continuous tracking data into tactically interpretable in-possession phase representations, with potential applications in automated match annotation, tactical analysis, and playing-style profiling.

03.
arXiv (CS.AI) 2026-06-24

Ensemble Distributionally Robust Bayesian Optimisation with Continuous Context

arXiv:2605.07565v2 Announce Type: replace-cross Abstract: We study Bayesian Optimisation (BO) in settings where the objective function is influenced by uncontrollable environmental contexts governed by an unknown probability distribution. In practice, the contextual distribution must be estimated from empirical data, a process that inherently introduces distributional mismatch, producing sub-optimal results. While Distributionally Robust Optimisation (DRO) provides a framework to mitigate these risks, existing robust BO methods frequently suffer from high computational complexity, rely on discretisation of continuous context spaces, or impose restrictive assumptions on the structure of the ambiguity set. To overcome these limitations, we propose Ensemble Distributionally Robust Bayesian Optimisation (EDRBO). Our framework leverages the expressive power of ensemble surrogate models to approximate the black-box function while simultaneously accounting for contextual uncertainty. By utilising Wasserstein ball as ambiguity sets, EDRBO provides a robustified acquisition function that remains computationally tractable and natively handles continuous context spaces. We establish a rigorous theoretical foundation for our approach by proving sublinear cumulative regret guarantees of order $\mathcal{O}(\gamma_T \sqrt{T})$, where $\gamma_T$ represents the maximum information gain within the ensemble. Finally, we provide extensive empirical evaluations that corroborate our theory and demonstrate the state-of-the-art performance of EDRBO.

04.
arXiv (CS.CL) 2026-06-18

EARS: Explanatory Abstention for Reliable Sub-Agent Modeling in Large-scale Multi-Agent Systems

In large-scale enterprise settings, centralized multi-agent systems (MAS) are increasingly adopted, in which a coordinator delegates user requests to lightweight, domain-specialized sub-agents. While this architecture improves modularity, scalability, and cost efficiency, its reliability depends not only on accurate routing but also on sub-agents' ability to calibrate their responses to capability constraints. In particular, sub-agents built on smaller fine-tuned models often struggle with such calibration, leading them to over-answer ambiguous, underspecified, misrouted, or unsupported requests and produce hallucinated outputs instead of actionable feedback. To address this challenge, we present EARS (Explanatory Abstention for Reliable Sub-Agent Modeling), a production-oriented framework that reframes sub-agent abstention as an inter-agent communication protocol: a sub-agent does not merely abstain, but exposes an actionable failure state to the coordinator. EARS curates human-agent interaction data using an ensemble of calibrated LLM-as-a-Judge models, producing structured abstention labels and rationales under a taxonomy of sub-agent failure modes. These data are used to fine-tune sub-agents to detect failure conditions and return rationales for coordinator-level clarification, rerouting, or fallback. We evaluate EARS in a large-scale production e-commerce assistant supporting enterprise business intelligence workflows. EARS improves the overall response pass rate from 68.5% to 78.9%, demonstrating that sub-agent-side explanatory abstention improves MAS reliability.

05.
arXiv (CS.CV) 2026-06-18

SpectralDiT: Timestep-Conditioned Spectral Residual Correction for Flow-Matching DiTs

作者:

We propose SpectralDiT, a lightweight modification to flow-matching Diffusion Transformers that adds timestep-conditioned spectral correction to the MLP residual branch. The module decomposes each residual update into low- and high-frequency components on the patch-token grid, then learns a zero-initialized additive gate so the model initially matches the baseline DiT. On CIFAR-10 pixel-space generation, SpectralDiT improves FID from 20.78 to 19.71 at patch size 1 and reduces the radial Fourier spectrum gap. Furthermore, we scale our method to latent diffusion on ImageNet-100. With 0.6% additional theoretical FLOPs and 1.36% additional parameters, SpectralDiT improves latent flow-matching, achieving an 8.7% relative FID reduction under classifier-free guidance (CFG 2.0). All reported results are averaged over five seeds. Ablations and gate visualizations on CIFAR-10 reveal stable block-specific spectral correction patterns.

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

Generalizing GNNs with Tokenized Mixture of Experts

arXiv:2602.09258v2 Announce Type: replace Abstract: Deployed graph neural networks (GNNs) are frozen at deployment yet must fit clean data, generalize under distribution shifts, and remain stable to perturbations. We show that static inference induces a fundamental tradeoff: improving stability requires reducing reliance on shift-sensitive features, leaving an irreducible worst-case generalization floor. Instance-conditional routing can break this ceiling, but is fragile because shifts can mislead routing and perturbations can make routing fluctuate. We capture these effects via two decompositions separating coverage vs selection, and base sensitivity vs fluctuation amplification. Based on these insights, we propose STEM-GNN, a pretrain-then-finetune framework with a mixture-of-experts encoder for diverse computation paths, a vector-quantized token interface to stabilize encoder-to-head signals, and a Lipschitz-regularized head to bound output amplification. Across nine node, link, and graph benchmarks, STEM-GNN achieves a stronger three-way balance, improving robustness to degree/homophily shifts and to feature/edge corruptions while remaining competitive on clean graphs.

07.
arXiv (quant-ph) 2026-06-11

Implementing Hamiltonian Renormalization Group Flow on Quantum Computers with VAPOR

arXiv:2606.11306v1 Announce Type: cross Abstract: While Hamiltonian Lattice Gauge Theory is gaining traction, today's limited numerical capacity leaves simulations affected by discretization errors. This motivates the implementation of renormalization group (RG) techniques to find discretization-error-free operators. To this end, we introduce VAPOR, a variational quantum algorithm that decomposes operators into Pauli strings, identifies RG flow orbits, and determines fixed points of a naively discretized operator. We illustrate this using a toy model of a kinematic operator in a symmetry-restricted SU(2) Yang-Mills theory.

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

World Model Self-Distillation: Training World Models to Solve General Tasks

Pretrained video generators are promising visual world models that exhibit emergent task-solving abilities; however, their reliance on detailed textual descriptions limits their direct use for planning and decision-making. Existing approaches either outsource this reasoning to language or vision-language models, or rely on supervised fine-tuning with paired task-execution videos, which are costly to collect and difficult to scale. We propose a scalable framework that elicits task-solving ability in such models by combining self-distillation with reinforcement learning. Given an unlabeled scene image, a vision-language model generates a candidate task and a detailed step-by-step solution. The solution conditions a pretrained video diffusion model, the Demonstrator; we distill its behavior into an Executor conditioned only on the image and a short task prompt. This transfers execution knowledge from caption-guided generation to instruction-conditioned task solving without curated task-video supervision. We further improve the Executor with reinforcement learning from VLM feedback, exploiting the asymmetry between judging whether a sampled video satisfies a task and generating the solution. Experiments on our proposed WorldTasks-Benchmark and the DreamGen robotics benchmark show that the Executor surpasses the Demonstrator under our VLM-based evaluation protocol and transfers competitively to robotic tasks.

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

3D Scene Graphs: Open Challenges and Future Directions

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

10.
arXiv (CS.LG) 2026-06-15

Lyapunov-Based Sample Complexity Analysis for Weakly-Coupled MDPs

arXiv:2606.14095v1 Announce Type: new Abstract: We study the sample complexity of learning in average-reward weakly-coupled Markov decision processes (WCMDPs) and Restless Bandits (RBs) under a generative model. Naive reduction to a tabular MDP leads to high complexity bounds as the state-action space is exponentially large in the number of arms $N$. By exploiting the weakly coupled structure, we show that near-optimal policies can be learned with sample and computational complexities that are polynomial in $N$. Specifically, we analyze the plug-in approach, which applies an efficient planning algorithm to an empirical model estimated from data. For fully heterogeneous WCMDPs, we establish the first finite-sample PAC guarantee with polynomial complexity and an $O(1/\sqrt{N})$ optimality gap. For homogeneous RBs, we further prove that a smaller optimality gap is achievable under mild structural assumptions. A primary technical contribution of our work is a novel Lyapunov-based analysis framework. Unlike classical approaches that rely on the difficult-to-control bias function, our framework uses an explicitly constructed Lyapunov function along with a drift transfer technique between the true and empirical models. A key step of independent interest in our framework is a fine-grained perturbation analysis for the underlying linear programming (LP) relaxation, which provides a general tool for analyzing LP-based policies and weakly-coupled systems.

11.
arXiv (CS.CL) 2026-06-24

Societal Alignment Frameworks Can Improve LLM Alignment

Recent progress in large language models (LLMs) has focused on producing responses that meet human expectations and align with shared values - a process coined alignment. However, aligning LLMs remains challenging due to the inherent disconnect between the complexity of human values and the narrow nature of the technological approaches designed to address them. Current alignment methods often lead to misspecified objectives, reflecting the broader issue of incomplete contracts, the impracticality of specifying a contract between a model developer, and the model that accounts for every scenario in LLM alignment. In this paper, we argue that improving LLM alignment requires incorporating insights from societal alignment frameworks, including social, economic, and contractual alignment, and discuss potential solutions drawn from these domains. Given the role of uncertainty within societal alignment frameworks, we then investigate how it manifests in LLM alignment. We end our discussion by offering an alternative view on LLM alignment, framing the underspecified nature of its objectives as an opportunity rather than perfect their specification. Beyond technical improvements in LLM alignment, we discuss the need for participatory alignment interface designs.

12.
arXiv (CS.AI) 2026-06-16

LLMs on Tabular Data with Limited Semantics: Evidence from Industrial Car Retrofit Prediction

arXiv:2606.15314v1 Announce Type: cross Abstract: Industrial retrofit planning depends on structured operational data rather than free text: planners must estimate whether a newly registered prototype will require a retrofit, which retrofit package it will need, and how long the work will take. We study an industrial dataset linking a prototype-registration system (284,271 vehicles) with a retrofit-management system (48,716 cleaned visits), and compare strong tabular machine learning baselines with three LLM-based strategies on row-serialized inputs: embedding features (Amazon Titan), direct prompted classification (Claude Sonnet 4), and an ML+LLM stacking approach. Across binary occurrence prediction, 15-way retrofit-type classification, per-visit duration regression, and an aggregated monthly benchmark, classical tree ensembles remain the strongest standalone models. However, the LLM results reveal a consistent pattern: embeddings remain useful on tables (binary AUC = 0.982), direct prompting collapses once semantic signal is stripped by hashing (binary AUC = 0.500; multiclass weighted F1 = 0.018), and hybrid stacking yields the best manually built multiclass model (weighted F1 = 0.626). On the monthly benchmark, lag-based machine learning outperforms time-series foundation models, though Chronos-small remains competitive in zero-shot forecasting. The results suggest that on privacy-constrained industrial tables, LLMs are more effective as complementary components than as replacements for strong tabular baselines.

13.
arXiv (CS.LG) 2026-06-16

Overcoming Rank Collapse in Feedback Alignment

arXiv:2606.11123v2 Announce Type: replace Abstract: Backpropagation (BP) is widely viewed as biologically implausible, in part because it requires feedback weights to be the transpose of forward weights for error propagation. Interestingly, when training a network with fixed random feedback weights to circumvent this issue, learning aligns the forward weights with the feedback weights, leading the backpropagated error signal to become an approximation of the standard gradient used by BP. This process, called Feedback Alignment (FA), occurs in MLPs and very shallow CNNs but does not scale well to deeper architectures. In this work, we first investigated differences between BP and FA models, trained on CIFAR10, specifically focusing on the effective rank of the signal. We found that the FA error has a considerably lower rank and hence is constrained to a lower-dimensional subspace compared to BP, limiting exploration of the parameter space. Motivated by this observation, we evaluated two mechanisms for increasing the effective dimensionality of FA: Muon, an optimiser that orthogonalises weight updates; and hidden activity normalisation, which promotes activation orthogonality. Across larger architectures and benchmarks, we find that these methods consistently improve over FA baselines, for example, on CIFAR100 with a Resnet-18, accuracy increases by 9 percentage points. Our results identify low-dimensional gradient dynamics as a key obstacle to scaling FA and suggest that inducing higher-dimensional update geometry is a promising route toward scaling alternatives to backpropagation.

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

HyPE: Category-Aware Hypergraph Encoding with Persistent Edge Embeddings for Persona-Grounded Dialogue

Persona-grounded dialogue systems aim to produce responses consistent with a speaker's persona, yet existing methods treat personas as a flat set of sentences and fail to model the high-order relations among persona attributes-e.g., that several persona sentences share a topical category. We propose HyPE (Hypergraph Persona Encoder), a framework that (i) analyzes each persona-bearing text as a (Core, Expression, Sentiment, Category) quadruple, and (ii) organizes persona elements into a hypergraph whose hyperedges are induced by shared category labels. An HyperGCN hypergraph neural network propagates this structure into a persona summary vector and a soft-memory bank that condition the response generator. We further propose Persistent Edge Embeddings (PEE), lightweight per-category learnable priors fused into the HyperGCN message-passing step. On PersonaChat under greedy decoding, HyPE consistently outperforms sentence-level pooling baselines across GPT-2, LLaMA-3.2-3B, and Qwen2.5-3B backbones by demonstrating that structured hyperedge-level persona encoding provides a transferable advantage across model scales.

15.
arXiv (CS.CL) 2026-06-24

Balalaika: Data-Centric, Prosody-Aware Annotation Pipeline for Russian Speech

We introduce Balalaika, an open-source, data-centric pipeline for processing audio and producing prosody-aware annotations. It combines semantic VAD for context-preserving segmentation, multi-ASR ensembling with ROVER consensus decoding, while retaining optional word-level timestamps, followed by automatic quality and speaker-purity filtering. The text is further enriched with punctuation restoration, lexical stress and "\textipa{e}/\textipa{\H{e}}" normalization, and IPA phonemes. Using Balalaika, we build a 5.1k-hour multi-source Russian corpus with rich annotations, and show consistent gains under equalized training budgets for both speech denoising and TTS; ablations confirm complementary benefits of stress and punctuation and improved synthesis with stricter MOS filtering. The datasets are publicly available at \href{https://huggingface.co/collections/lab260/balalaika-dataset}{\underline{HuggingFace}}

16.
arXiv (CS.CV) 2026-06-24

Open-Vocabulary BEV Segmentation with 3D-Aware Geometric Constraints

Bird's-eye view (BEV) perception fuses multi-camera images into a unified top-down representation for autonomous driving. Despite recent progress, state-of-the-art methods remain confined to closed-set scenarios, making them vulnerable to unpredictable real-world environments. In this work, we introduce open-vocabulary BEV segmentation (OVBS), which leverages vision-language models (VLMs) to recognize categories beyond the training set while maintaining precise BEV perception and real-time efficiency. A key challenge in OVBS lies in the 3D geometric inconsistency inherent in the ill-posed lifting of 2D VLM semantics into BEV. To address this, we propose OVBEVSeg, a geometry-aware OVBS framework that enhances efficient Gaussian splatting (GS)-based unprojection by leveraging robust 3D geometric constraints across three progressive stages: (1) 2D-to-BEV pseudo-labeling via reliable 3D projection for OV generalization; (2) joint 2D-BEV per-scene optimization with BEV structural constraints for 3D geometric consistency; and (3) 3D geometric distillation for online efficiency. On the nuScenes dataset, OVBEVSeg achieves state-of-the-art performance, outperforming closed-set methods by 15.3 mIoU on unseen categories. Remarkably, even with no novel-class ground-truth labels, it remains competitive with self- and semi-supervised baselines trained with up to 40% of ground-truth annotations. Furthermore, it achieves 2.5x faster inference with only 0.22x the memory consumption of projection-based methods. Project page: https://hchoi256.github.io/projects/ovbevseg/.

17.
arXiv (CS.CL) 2026-06-18

Trade-offs in Medical LLM Adaptation: An Empirical Study in French QA

The development of large language models (LLMs) has led to an increased focus on their adaptation to specialized domains and languages, yet the effectiveness of domain adaptation strategies remains unclear. We present a study of medical domain adaptation using French medical question-answering (QA) as a case study. We compare continual pretraining (CPT), supervised fine-tuning (SFT), and their combination across three model families, multiple sizes, and three initialization types, explicitly disentangling adaptation effects from base model choice. We evaluate both multiple-choice (MCQA) and open-ended QA (OEQA) under greedy and constrained decoding using automatic metrics and LLM-as-a-Judge evaluation. For MCQA, CPT+SFT most often achieves the best scores, but gains over SFT are small and frequently not statistically significant, making SFT a strong and cost-effective default. For OEQA, CPT consistently improves overlap-based metrics, while SFT often degrades generation quality; instruction tuning and CPT+SFT are preferred by LLM-based evaluation. Cross-lingual experiments further show effective transfer from French adaptation to English benchmarks. Overall, we provide practical guidelines for selecting adaptation strategies under computational constraints.

18.
arXiv (CS.CL) 2026-06-18

Simulating Hate Speech Cascades with Multi-LLM Agents: Empirical Grounding, Modeling Fidelity, and Intervention Strategies

作者:

Faithful modeling of hateful content propagation on online platforms remains an open problem for moderation research. Classical cascade models that do not explicitly represent the profile, community, and content factors associated with hateful-content propagation may yield moderation strategies that behave less effectively when deployed in real-world scenarios. Multi-agent large language model (LLM) systems can, in principle, make each reshare decision depend on the user's profile, the surrounding community, and the post's content, but it remains unclear whether this added flexibility actually reproduces real hateful cascades more faithfully than classical baselines. We study three hateful Bluesky cascades and a size-matched benign control. In the empirical Bluesky data, we found that: 97.4–99.7\% of reposters take a hostile stance; toxicity-engagement homophily is higher on the diffusion tree than on the follower graph for hateful cascades; topology is star-like for the hateful cascades (most reposts come directly from the root) versus tree-like for the benign cascade (reposts propagate through multi-hop chains). In simulation, a multi-LLM-agent simulator reproduces the stance monoculture and the toxicity-delta direction. A structured ablation identifies agent heterogeneity as the leading fidelity factor, and amplifier targeting on dense networks yields 7.5–12.9\% reduction at 5.7\% benign collateral.

19.
arXiv (CS.AI) 2026-06-16

GIST-CMTF: Goal-State Inference for Causal Minimal Tool Filtering in LLM Agents

arXiv:2606.16813v1 Announce Type: new Abstract: Tool-augmented LLM agents rely on runtime filtering to decide which tools should be visible at each step. Causal Minimal Tool Filtering (CMTF) reduces tool-choice confusion by exposing only the next causally necessary tool frontier, but it assumes that the user request has already been mapped to a symbolic goal state. In practice, requests such as "handle my appointment" or "take care of this email" may correspond to multiple possible goals. This creates wrong-goal execution, where an agent follows a valid causal tool path for an unintended objective. We introduce GIST-CMTF, a goal-state inference layer that predicts candidate symbolic goals over the same state-transition vocabulary used by CMTF, estimates ambiguity, and either applies CMTF or exposes clarification as a causal action that produces missing goal or state variables. We evaluate GIST-CMTF across seven model backends, six filtering methods, and 120 controlled tool-use tasks. GIST-CMTF achieves 97.0% task success, compared with 80.1% for top-goal CMTF and 82.9% for semantic-goal CMTF. It reduces wrong-goal execution from 19.4% under top-goal CMTF to 2.5%, while preserving the one-tool exposure of causal filtering and using substantially fewer tokens than all-tools exposure. These results suggest that reliable tool-augmented agents should validate goal state, not only tool relevance, before exposing external actions.

20.
bioRxiv (Bioinfo) 2026-06-17

DesignMaster: A Multi-Conditional Diffusion Framework for Rational PROTAC Design

Motivation: Proteolysis-targeting chimeras (PROTACs) enable targeted protein degradation through ternary complex formation with E3 ubiquitin ligase. However, the rational design of PROTACs remains highly challenging due to limited structure-activity relationship data and the vast conformational diversity of linkers. Existing computational approaches can be broadly divided into structure-based ternary modelling methods and fragment-based linker generation models. Although these approaches have advanced PROTAC design, they typically neglect key physicochemical constraints and linker-length control during the generation process, causing the generated PROTACs to lack balanced structural properties required for effective ternary complex formation with drug-like characteristics. Results: To address these limitations, we propose DesignMaster, a diffusion-based generative framework that explicitly incorporates linker length and physicochemical properties as controllable conditioning signals. DesignMaster employs an E(3)-equivariant graph Transformer with a gated multi-condition fusion module to inject linker length and physicochemical constraints throughout the diffusion process, enabling fine-grained and constraint-aware molecular generation. Experiments on PROTAC-DB 2.0 and 3.0 demonstrate that DesignMaster outperforms state-of-the-art baselines, with a 3.2% improvement in validity and a 34.4% improvement in recovery. The Case study shows DesignMaster achieves a 51.78% reduction in RMSD when predicting the linker of PROTAC BCPyr targeting 6W7O, highlighting its potential for practical structure-guided PROTAC design. Availability: The source code and datasets are available at https://github.com/ABILiLab/DesignMaster.

21.
arXiv (quant-ph) 2026-06-17

Split-Head Quantum Generative Adversarial Network for Crystalline Material Discovery

arXiv:2606.17852v1 Announce Type: new Abstract: The discovery of novel crystalline materials is a critical challenge in computational materials science, often limited by the spatial representation limitations and mode collapse typical of classical generative models. Traditionally, developing Quantum GANs for continuous 3D space is hindered by the limited capacity of near-term hardware. To overcome this, we adapt a physics-informed "split-head" architecture right from the quantum trunk to explicitly decouple macroscopic lattice bounds from microscopic atomic coordinates, significantly maximizing resource efficiency. This study disentangles the contributions of quantum circuits from these architectural priors by evaluating a Split-Head Quantum Generative Adversarial Network against an architecture-matched classical ablation model. Evaluated on the highly constrained Mg-Mn-O system, the results reveal a highly nuanced performance dichotomy between the advanced models. The architecture-matched classical ablation model demonstrated superior thermodynamic precision. Conversely, the integration of quantum circuits in the SH-QGAN drove unparalleled structural breadth and latent space exploration, more than doubling the ablation's geometric validity and successfully generating novel, metastable candidates converging on the Mg2MnO4 stoichiometry. These findings clarify that while architectural separation of cell and atom generation drives strict thermodynamic precision, quantum feature mapping independently provides the spatial diversity necessary to overcome mode collapse. Both mechanisms offer distinct, complementary enhancements for the generative discovery of advanced materials.

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

The Information-Theoretic Benefit of Shared Representations under Orthogonality Constraints

arXiv:2606.16028v1 Announce Type: new Abstract: Modern deep learning architectures are increasingly multi-task and multi-modal, using a pretrained foundation model combined with task-specific, fine-tuned models. Empirically, exploiting similarity across different problems, instead of solving them individually, can significantly improve overall performance. While the generalization and sample complexity properties of multitask learning have been widely studied, the parametric complexity of joint approximation in comparison to separate approximation remains less well understood. The question is particularly relevant in modern deep learning, where models are increasingly required to satisfy structural constraints such as equivariance, conservation laws, or orthogonality. We prove lower and upper bounds on the description-length for separate and joint approximation classes, respectively, in uniform norm. We build a class of orthogonal functions by composing a shared hard feature, realized by a Rademacher-Haar wavelet series, with Sawtooth-Walsh readouts to enforce orthogonality of output coordinates. The dyadic tree structure of the Rademacher-Haar wavelet concentrates the approximation hardness in the common feature component, while the readouts act as task-specific heads. Using an information-theoretic framework, we obtain a sharp gap between the optimal approximation rates achievable by joint and separate coding. Finally, we realize this separation in a neural network model using Heaviside activations via reduction to triangle-wave approximation. Our results show that even under an orthogonality constraint joint approximation requires strictly fewer bits in compositional architectures, provided the tasks share a latent hard feature. This provides theoretical insight into the description-length-efficiency of compositional multi-output architectures and clarifies how neural networks can retain expressivity under geometric constraints.

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

The Initial Exploration Problem in Knowledge Graph Exploration

arXiv:2602.21066v2 Announce Type: replace Abstract: Knowledge Graphs (KGs) enable the integration and representation of complex information across domains, but their semantic richness and structural complexity create substantial barriers for lay users without expertise in semantic web technologies. When encountering an unfamiliar KG, such users face a distinct orientation challenge: they do not know what questions are possible, how the knowledge is structured, or how to begin exploration. This paper identifies and theorises this phenomenon as the Initial Exploration Problem (IEP). Drawing on theories from information behaviour and human-computer interaction, including ASK, exploratory search, information foraging, and cognitive load theory, we develop a conceptual framing of the IEP characterised by three interdependent barriers: scope uncertainty, ontology opacity, and query incapacity. We argue that these barriers converge at the moment of first contact, distinguishing the IEP from related concepts that presuppose an existing starting point or information goal. Analysing KG exploration interfaces at the level of interaction primitives, we suggest that many systems rely on epistemic assumptions that do not hold at first contact. This reveals a structural gap in the design space: the absence of interaction primitives for scope revelation, mechanisms that communicate what a KG contains without requiring users to formulate queries or interpret ontological structures. In articulating the IEP, this paper provides a theoretical lens for evaluating KG interfaces and for designing entry-point scaffolding that supports initial exploration.

24.
arXiv (quant-ph) 2026-06-24

Concatenating Algebraic Codes over High-Rate Quantum LDPC Codes

arXiv:2605.21898v2 Announce Type: replace Abstract: Different quantum error correction schemes trade off overhead, error suppression, and hardware connectivity. Code concatenation can relax these tradeoffs by using an outer code whose non-local connectivity is supplied by logical operations of an inner code rather than directly by hardware. Prior works showed that this can reduce memory overhead for local low-rate inner codes such as the surface code. Here, we study concatenation over non-local, high-rate inner codes. Such inner codes experience correlated errors among the many logical qubits in a single codeblock. We handle this by treating each block as a single logical Galois qudit, enabling concatenation with algebraic outer codes with excellent parameters and, crucially, list decoders. In particular, we consider a memory system formed by concatenating quantum Reed-Solomon outer codes over the gross code. For fault-tolerant syndrome extraction, we develop a Galois qudit Shor scheme using "time-like" Reed-Solomon protection against measurement errors. Interestingly, a lightweight fault tolerance scheme, that would fail for qubits, works well for large-alphabet qudits, suggesting a very different theory of fault tolerance for such qudits. The whole protocol is optimised via improved bicycle instruction logical error rates, novel compilation strategies, and recent decoder post-selection rules. At uniform $10^{-3}$ physical noise, the concatenated gross code reaches the teraquop regime, which it previously could not access, with a lower space overhead than the $288$-qubit two-gross code, while offering several advantages from the engineering standpoint. Beyond our main case study, we believe the core ideas of Galois qudits, quantum Reed-Solomon outer codes, and list decoding, will prove generically powerful and highly transferable ideas across high-rate quantum architectures.

25.
arXiv (CS.CV) 2026-06-12

Point-Wise Geometry-Aware Transformer for Partial-to-Full Point Cloud Registration in Computer-Assisted Surgery

Partial-to-full registration remains challenging due to varying overlap ratios, fluctuating point densities, and the presence of noise. While transformers have shown strong potential for point cloud processing, prior methods typically confine them to global context aggregation, overlooking fine-grained local geometry crucial for accurate correspondence. We propose GAPR-Net, a learning-based point cloud registration framework with a coarse-to-fine architecture that combines convolution and transformer modules, in which local and global information is fused between the partial and full point clouds using a cross-attention mechanism. To achieve this, a transformation-invariant point-wise geometric feature representation is proposed, which can robustly capture relative geometric features for individual points with respect to their neighboring points. To evaluate the effectiveness of the proposed approach, experiments are conducted on four geometrically distinct bones, including the tibia, femur, pelvis, and thoracic cartilage. The overall registration recall reaches 94.2\%, the method results in a low RMSE of 1.992 mm and $R^2$ values of 0.908 and 0.974 for rotation and translation, respectively. The results demonstrate that the proposed method effectively addresses the partial-to-full point cloud registration problem. The proposed method enables highly accurate 3D point cloud registration using partial observation, providing a critical foundation for precise surgical navigation and robotic interventions in computer-assisted surgery. The code will be accessed after the double-blind review process.