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01.
arXiv (quant-ph) 2026-06-24

Low Spatial Cost CCZ Magic State Factory

arXiv:2606.24170v1 Announce Type: new Abstract: We propose a design framework for reconstructing gate-based magic state distillation protocols as compact joint-measurement architectures implementable with the surface code. The goal is to reduce the surface-code resource cost of a magic state factory while preserving the logical function and error-detection structure of the distillation protocol. We construct a reduced architecture for implementing an eight-to-three CCZ distillation protocol using smaller surface-code patches. The proposed factory preserves the single-fault-detection property and the leading-order error suppression of the protocol, while producing CCZ magic states with lower spatial cost than the design of Gidney and Fowler. The proposed design perspective can also be applied to T-state factories and other multiqubit non-Clifford resource-state factories. Our approach provides a framework for extending the design space of surface-code magic state factories beyond a single CCZ layout optimization.

03.
arXiv (CS.AI) 2026-06-19

Hybrid Diffusion Transformer for Instruction-Guided Audio Editing via Rectified Flow

arXiv:2606.20101v1 Announce Type: cross Abstract: Audio editing aims to modify specific content in an existing audio clip according to a natural language instruction while preserving the remaining acoustic content. Despite the remarkable progress of diffusion models, existing training-based editing methods mainly rely on the local inductive biases and cross-attention interaction in convolutional U-Net backbones, which often hinder long-range semantic alignment and precise understanding and localization of instructions. In contrast, diffusion transformers provide stronger global modeling and multimodal fusion, but existing editing architectures usually adopt a simple stack of MMDiT and DiT blocks. Applying joint attention over concatenated audio and text tokens in all blocks results in quadratic complexity with respect to token length. To balance editing performance and efficiency, we propose a hybrid two-stage diffusion transformer architecture for instruction-guided audio editing based on rectified flow matching. It performs joint attention over audio and text tokens to establish coarse semantic alignment at low-resolution stage, then switches to alternating joint-attention and cross-attention blocks to refine editing details at high-resolution stage. This coarse-to-fine strategy enables efficient and accurate instruction-guided audio editing. Experiments show that the proposed framework achieves notable performance gains on challenging editing tasks involving overlapping audio events and complex instructions, while substantially improving editing efficiency with a compact model.

04.
arXiv (math.PR) 2026-06-16

Phase Transition in Convex Relaxations for Graph Alignment

arXiv:2606.15581v1 Announce Type: cross Abstract: We study the graph alignment problem for correlated Gaussian Orthogonal Ensemble (GOE) matrices, where the goal is to recover a hidden vertex permutation given two correlated symmetric Gaussian matrices $(A, B)$ with correlation $1/\sqrt{1+\sigma^2}$. While the maximum likelihood estimator is information-theoretically optimal, its computation, which reduces to a quadratic assignment problem, is intractable. Motivated by this, we analyze convex relaxations based on minimizing $\|AX - XB\|_F$ over the set of doubly stochastic matrices and the unit hypercube. We show that when the correlation parameter satisfies $\sigma = o(n^{-1/2}/\log^4 n)$, the solution of either relaxation $(X^\star)$ concentrates around the ground-truth permutation matrix $(\Pi^\star)$, i.e., $\|X^\star-\Pi^\star\|_F^2 = o(n)$, implying recovery of all but a vanishing fraction of vertices after simple post-processing. Combined with existing lower bounds, our results precisely characterize that $\|X^\star-\Pi^\star\|_F^2$ transitions from $o(n)$ for $\sigma = \tilde{o}(n^{-1/2})$ to $\Omega(n)$ for $\sigma = \tilde{\Omega}(n^{-1/2})$. In doing so, our analysis significantly tightens prior results and extends them beyond doubly stochastic relaxations.

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

GenAutoML: An Agentic Framework for Dynamic Architecture Generation and Optimization in Time-Series Analysis

arXiv:2606.05860v2 Announce Type: replace Abstract: Designing neural architectures for time-series forecasting and anomaly detection remains a resource-intensive task that often requires substantial domain expertise. Traditional Automated Machine Learning (AutoML) systems typically rely on static, predefined search spaces, limiting their ability to adapt to diverse data characteristics. We present GenAutoML, an agentic framework that leverages Large Language Models (LLMs) as neural architects to bridge natural-language requirements and executable PyTorch implementations. The framework incorporates a Sandboxed Reflection Loop for autonomous code refinement and a Signature-Aware Runtime that enforces architectural consistency and execution safety. To improve robustness under non-stationary conditions, we further introduce a Dynamic Reversible Instance Normalization (Dyn-RevIN) wrapper. Experiments on the ETTh1, ETTm1, and Weather benchmarks demonstrate that GenAutoML can dynamically generate task-specific neural architectures tailored to dataset characteristics. Among the generated models, WaveInterferenceNet achieves inference latency below 0.01 ms per sample while maintaining competitive predictive performance. By emphasizing computational efficiency, architectural adaptability, and stable optimization behavior, GenAutoML enables the creation of ultra-lightweight neural networks suitable for resource-constrained and latency-sensitive Edge AI deployments.

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

When, Where, and How: Adaptive Binning for Tabular Self-Supervised Learning

arXiv:2606.19827v1 Announce Type: cross Abstract: Medical tabular data are ubiquitous in clinical research, but deep learning for tables remains underexplored because reliable labels often require costly expert adjudication, even though structured clinical variables are routinely available in tabular form. Self-supervised learning can leverage these unlabeled tables, and recent binning-based pretexts offer a promising inductive bias, but existing objectives fix a single global quantile discretization and apply feature-agnostic supervision. We propose Adaptive Binning, a training-adaptive discretization pretext for tabular SSL that couples discretization to learning through a feature-wise coarse-to-fine curriculum. Motivated by the spectral bias of neural networks and the principles of curriculum learning, our method progressively refines discretization per feature upon plateau detection and selects representation-aware splits to jointly improve value-space concentration and representation-space coherence. A heterogeneity-aware objective unifies categorical reconstruction with ordinal supervision for numerical features, and experiments on public medical tabular datasets under unified evaluation protocols show consistent gains for linear probing and fine-tuning without dataset-specific discretization tuning. We further introduce a medical tabular SSL benchmark with standardized protocols to support reproducible progress in this underexplored domain. Our code is available at https://github.com/labhai/Adaptive-Binning.

07.
arXiv (CS.LG) 2026-06-24

Robust and Fast Training via Per-Sample Clipping

arXiv:2605.02701v2 Announce Type: replace-cross Abstract: We propose a robust gradient estimator based on per-sample gradient clipping and analyze its properties both theoretically and empirically. We show that the resulting method, per-sample clipped SGD (PS-Clip-SGD), achieves optimal in-expectation convergence rates for non-convex optimization problems under heavy-tailed gradient noise. Moreover, we establish high-probability convergence guarantees that match the in-expectation rates up to polylogarithmic factors in the failure probability. We complement our theoretical results with multiple numerical experiments. In particular, we demonstrate that PS-Clip-SGD outperforms both vanilla SGD with momentum and standard gradient clipping when training AlexNet on the CIFAR-100 dataset, even after accounting for the additional computational time caused by per-sample clipping. We also empirically show that, in the presence of gradient accumulation, applying clipping at the mini-batch level can improve training performance while incurring virtually no additional computational cost. This finding is particularly interesting, as it contradicts the common practice of applying clipping only after all accumulation steps have been completed.

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

pFedUL: Layer-Aware Federated Unlearning for Personalized Federated Learning

arXiv:2606.16304v1 Announce Type: new Abstract: Federated unlearning (FU) enables the removal of specific data contributions from federated learning (FL) models to comply with regulations such as the General Data Protection Regulation (GDPR). However, most existing FU methods are designed for the FedAvg paradigm, where all clients share a single global model. In practice, personalized federated learning (pFL) methods such as FedPer, FedRep, Ditto, and FedBN have become widely adopted due to their superior handling of non-IID data. These methods decompose the model into shared global layers and client-specific personalized layers, fundamentally altering the semantics of unlearning, yet this setting has received little attention. We formalize FU under the pFL paradigm, identifying a tension between unlearning completeness on shared layers and personalization preservation for remaining clients. We then propose pFedUL, a layer-aware selective unlearning framework comprising three components: (1) gradient-based layer-wise contribution attribution that separately quantifies the target client's influence on shared and personalized parameters, (2) adaptive selective unlearning that applies differentiated forgetting strategies across layer types, and (3) a lightweight recalibration protocol enabling remaining clients to restore personalization with minimal overhead. We further introduce two new metrics, Personalization Preservation Score (PPS) and Cross-client Fairness Index (CFI), to evaluate pFL-specific unlearning quality. Experiments on CIFAR-10, CIFAR-100, and FEMNIST under varying non-IID settings indicate that pFedUL achieves unlearning effectiveness comparable to full retraining while maintaining an average of 97.3\% personalized accuracy for remaining clients. Compared with six state-of-the-art FU methods adapted to the pFL setting, pFedUL consistently achieves superior personalization preservation.

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

SAGE-OPD: Selective Agent-Guided Intervention for Multi-Turn On-Policy Distillation

On-policy distillation (OPD) improves student models by training them on trajectories induced by their own policy, making it a promising approach for mitigating exposure bias in agent training. However, most OPD studies focus on single-turn settings, while realistic LLM agents interact with environments over multiple turns. In this regime, early errors can alter future observations and compound across the trajectory, and standard dense token-level OPD becomes brittle, as it may over-penalize semantically valid alternatives, reinforce local degeneracies such as repeated actions, and propagate unreliable teacher supervision on off-distribution histories. We propose SAGE-OPD, a verifier-free selective intervention framework specifically designed for multi-turn OPD. Instead of applying teacher supervision uniformly across all turns, SAGE-OPD first observes environment feedback and uses teacher judgment to decide whether each student response should be skipped or intervened on. To further address compounding errors, SAGE-OPD weights token-level distillation by teacher confidence, reducing the influence of uncertain teacher distributions on corrupted or ambiguous histories. Finally, SAGE-OPD applies loss normalization to preserve the overall loss scale of standard OPD while retaining selective turn-level weighting. Experiments on agent tasks show that SAGE-OPD consistently improves over baselines, achieving up to a 13.3% relative improvement in ALFWorld unseen success rate over standard OPD. Ablation studies further demonstrate that turn-level intervention, teacher confidence weighting, and loss normalization provide complementary benefits. Our results suggest that effective multi-turn OPD should remain on-policy, but teacher supervision should be selectively allocated to turns where intervention is necessary and reliable.

10.
arXiv (quant-ph) 2026-06-19

On the significance of Wigner's Friend in contexts beyond quantum foundations

arXiv:2402.08727v3 Announce Type: replace Abstract: There has been a surge of recent interest in the Wigner's Friend paradox, sparking several novel thought experiments and no-go theorems. The main narrative has been that Wigner's Friend highlights a counterintuitive feature that is unique to quantum theory, and which is closely related to the quantum measurement problem. Here, we challenge this view. We argue that the gist of the Wigner's Friend paradox can be reproduced without assuming quantum physics, and that it underlies a much broader class of enigmas in the foundations of physics and philosophy. To show this, we first consider several recently proposed Extended Wigner's Friend scenarios, and demonstrate that some of their implications for the absoluteness of observations can be reproduced by classical thought experiments that involve the duplication of agents. Crucially, some of these classical scenarios are technologically much easier to implement than their quantum counterparts. Then, we argue that the essential structural ingredient of all these scenarios is a feature that we call "Restriction A": that a physical theory cannot give us a probabilistic description of the observations of all agents. Finally, we argue that this difficulty is at the core of other puzzles in the foundations of physics and philosophy, and demonstrate this explicitly for cosmology's Boltzmann brain problem. Our analysis suggests that Wigner's Friend should be studied in a larger context, addressing a frontier of human knowledge beyond quantum foundations: to obtain reliable predictions for experiments in which these predictions can be privately but not intersubjectively verified.

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

EvoTrainer: Co-Evolving LLM Policies and Training Harnesses for Autonomous Agentic Reinforcement Learning

arXiv:2606.03108v2 Announce Type: replace Abstract: Autonomous LLM training is often framed as recipe search, which leaves the training harness largely static. This limitation sharpens in agentic RL, where shifting bottlenecks and scalar rewards mask diverse failure modes. We introduce EvoTrainer, an autonomous training framework that co-evolves LLM policies and training-side harnesses through empirical feedback: it diagnoses rollout-level evidence, revises diagnostics, backtests interventions, and accumulates reusable skills. Evaluated on mathematical reasoning, competitive-programming code generation, and repository-level software engineering, EvoTrainer matches or exceeds the human-engineered RL references under the same data, codebase, and evaluation protocol, with the largest gain on long-horizon agentic SWE. Trajectory analyses show that retained strategies diverge across domains, evolving diagnostics prevent invalid high-scoring branches from being promoted, and reusable skills shape later search. Autonomous LLM RL should move beyond recipe search toward joint evolution of policies and the training harnesses that interpret them.

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

SPADE: Split-and-Delay Embeddings for Autoregressive High-Granularity Calorimeter Simulation

arXiv:2606.11304v1 Announce Type: cross Abstract: We introduce SPADE (SPlit And Delay Embeddings), an autoregressive transformer for sequences whose tokens carry multiple features. Rather than embedding these features jointly, SPADE embeds them independently. Delaying each feature stream relative to the previous one allows intra-token correlations to be learned by the standard self-attention mechanism. Applied to point-cloud calorimeter shower generation in the highly granular ILD detector, SPADE is competitive with the state of the art AllShowers model on photon showers, and substantially outperforms its VQ-VAE-based predecessor OmniJet-$\alpha_C$. The mechanism is applicable to any generative task with multi-feature tokens, enabling LLM-style pretraining workflows for higher-dimensional data.

13.
arXiv (CS.LG) 2026-06-19

An adaptive framework for the axisymmetric pulsar magnetosphere using physics-informed Kolmogorov-Arnold networks

arXiv:2606.10686v2 Announce Type: replace-cross Abstract: The pulsar magnetosphere has only recently been addressed using Physics-Informed Neural Networks (PINNs), by deploying a domain-decomposition approach and treating the separatrix and equatorial current sheet as infinitesimally thin discontinuities. However, this baseline requires extensive manual hyperparameter tuning, achieves limited final accuracy and demands several hours of training. We refine this framework by introducing domain-specific neural architectures based on Kolmogorov-Arnold networks, an automated adaptive training pipeline and a physics-based convergence criterion that eliminate the need for manual calibration. The proposed methodology delivers self-consistent axisymmetric magnetosphere solutions with mean squared errors of the PDE residuals at O(1e-6) in double precision - an improvement of two orders of magnitude over the baseline - while achieving convergence in under 20 minutes in single precision. Importantly, the method reliably resolves stellar radii reduced by up to 80% compared to the baseline, overcoming the severe spatial scale disparities that also challenge traditional solvers. Furthermore, by varying the flux that opens to infinity, we provide a correction to the equation that connects it to the equatorial T-point's position. The complete framework is released as the open-source library PulsarX.

14.
arXiv (quant-ph) 2026-06-15

Electromagnetic Wightman functions and vacuum densities for a brane intersecting the AdS boundary

arXiv:2604.17583v2 Announce Type: replace-cross Abstract: We investigate the combined effects of a brane intersecting the AdS boundary and background gravitational field on the local characteristics of the electromagnetic vacuum. Two types of boundary conditions on the brane are considered, which are higher-dimensional generalizations of the perfect electric (PEC) and perfect magnetic (PMC) boundary conditions in Maxwell's electrodynamics. The brane-induced contributions to the Wightman functions of the vector potential and field tensor are explicitly extracted. Simple expressions in terms of elementary functions are provided. The behavior of the vacuum expectation values (VEVs) is mimicked by a scalar field with a negative effective mass squared determined by the radius of the AdS spacetime. The expectation values of the electric and magnetic fields squares and of the energy-momentum tensor are investigated as local characteristics of the vacuum state. The brane-induced contributions to these VEVs have opposite signs for the PEC and PMC conditions. For the PMC condition, this contribution is negative for the electric field squared and positive for the magnetic field squared. The VEV of the energy-momentum tensor has a nonzero off-diagonal component. The brane-induced vacuum energy density is positive for PMC condition, whereas the normal and parallel stresses change sign as functions of the distance from the brane. Unlike the problem involving a planar boundary in the Minkowski bulk, the vacuum energy-momentum tensor does not vanish in (3+1)-dimensional AdS spacetime.

15.
arXiv (quant-ph) 2026-06-25

Routing Codes: High-Rate Quantum LDPC Codes with Short, Parallel Non-Local Connectivity

arXiv:2606.25330v1 Announce Type: new Abstract: Quantum low-density parity-check (qLDPC) codes are promising candidates for realizing large-scale fault-tolerant quantum computing. Although many codes with favorable theoretical parameters have been developed, their practical adoption must take hardware implementability into account. For mainstream quantum platforms such as superconductors and neutral atoms, the connectivity, the length of non-local couplings, and the complexity of wiring or atom rearrangement are key factors that dictate the difficulty of hardware realization. Here, we propose a new family of qLDPC codes, termed routing codes. Within this family, we find explicit instances whose encoding rates are comparable to those of bivariate bicycle (BB) codes, while systematically reducing qubit connectivity, shortening the length of non-local couplings, and, crucially, making all non-local couplings mutually parallel. This parallelism fundamentally eliminates wiring crossings in superconducting multi-layer architectures and drastically simplifies the scheduling of atom movement in neutral-atom arrays. Under circuit-level simulation, the weight-7 routing codes reduce the physical qubit overhead by approximately a factor of 8, compared to surface codes achieving a same logical error rate. These results establish routing codes as a hardware-centric qLDPC family that bridges the gap between theoretical optimality and near-term physical feasibility.

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

Latent Space Reinforcement Learning for Inverse Material Estimation in Food Fracture Simulation

Realistic visual simulation of food manipulation requires accurate material parameters, yet these are difficult to measure directly and vary across the heterogeneous regions of a single food item. We address the inverse problem of estimating material parameters from a target description of fracture behavior in a non-differentiable continuum damage mechanics simulator. Using orange peeling as a test case, we train a neural surrogate on 2,000 forward simulations and compare Covariance Matrix Adaptation Evolution Strategy (CMA-ES, a gradient-free evolutionary optimizer) with Proximal Policy Optimization (PPO, a reinforcement learning algorithm) across the original 9-dimensional parameter space and two learned 4-dimensional latent representations. Since different oranges have different material properties, a practical inverse system must handle arbitrary targets without retraining. We train a goal-conditioned PPO policy that learns a general inverse mapping: given any target description of peeling behavior, the policy produces a material parameter estimate in a single forward pass (8 surrogate evaluations, approximately 10ms). Operating in a normalizing flow latent space with a shared surrogate evaluator, the goal-conditioned policy achieves 0.642 actual recovery when validated through the simulator, outperforming the original parameter space by 23%. A warm-start extension that initializes CMA-ES refinement from the policy's output further improves recovery to 0.828 with 540 evaluations. These findings provide a practical framework for inverse food physics and lay groundwork for vision-driven material identification from video observations of food manipulation.

17.
bioRxiv (Bioinfo) 2026-06-11

A quantitative coordinate system for developmental dynamics

Quantitative comparison of morphogenesis across individuals remains a fundamental challenge, as developing embryos vary in shape, orientation and developmental tempo. Moreover, real-time three-dimensional imaging generates large, heterogeneous four-dimensional datasets that are difficult to directly align. As a result, developmental variability is typically described qualitatively rather than measured. Here we introduce STERN, a quantitative framework that learns continuous spatiotemporal representations of morphogenesis directly from in vivo 4D imaging data. By embedding embryos into a shared spatiotemporal space, STERN defines a quantitative developmental coordinate system that enables direct comparison of developmental trajectories across individuals without requiring explicit registration or staging. Applied to mouse embryogenesis, STERN reveals that embryos follow conserved developmental trajectories while progressing at distinct temporal rates, providing a quantitative measure of developmental heterochrony. Extending this framework to zebrafish neural crest light-sheet timelapse imaging, we further show that developmental order is preserved across distinct imaging views even with altered anatomical coverage, supporting the generality of the learned representation across vertebrate imaging contexts. Finally, in developing mouse hearts, where morphogenesis proceeds through subtle and continuously evolving structural changes, STERN resolves fine-scale developmental dynamics at minute-scale temporal resolution that are difficult to localize reproducibly using human experts or general-purpose multimodal AI. Together, these results establish a shared quantitative coordinate system for morphogenesis, in which developmental trajectories become directly comparable across individuals and developmental variability becomes a measurable property.

18.
arXiv (CS.CL) 2026-06-25

Overview of HIPE-2026: Person-Place Relation Extraction from Multilingual Historical Texts

Was this person ever at that place, and if so, when? Answering such questions from noisy, multilingual historical documents is the central challenge of HIPE-2026, the third edition of the HIPE evaluation series. Moving from named entity recognition and linking (HIPE-2020, HIPE-2022) to reasoning about relationships between entities, HIPE-2026 targets two temporally grounded relation types: $at$, indicating that a person was present at a location at some point prior to a document's publication date, and $isAt$, indicating presence contemporaneous with that date. This paper presents the results of the evaluation campaign, which confronted 17 participating teams with the challenges of historical language variation, OCR noise, and indirect contextual cues across three languages: French, German, and English. The datasets include historical newspaper text from the nineteenth and twentieth centuries, as well as a surprise-domain generalization set drawn from early modern French literary texts. A distinctive feature of HIPE-2026 is its three-fold evaluation framework, which assesses predictive accuracy, computational efficiency, and cross-domain generalization, reflecting the practical demands of large-scale historical document processing in the cultural heritage domain. Across more than 40 submitted runs, results reveal a wide range of strategies, from state-of-the-art large language models to lightweight task-specific classifiers, and highlight the trade-offs between accuracy, efficiency, and robustness inherent to historical relation extraction at corpus scale. System descriptions, datasets, and findings are presented and discussed, offering a detailed picture of the current state of temporally grounded relation extraction for historical documents.

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

GraspLLM: Towards Zero-Shot Generalization on Text-Attributed Graphs with LLMs

Research on Text-Attributed Graphs (TAGs) has gained significant attention recently due to its broad applications across various real-world data scenarios, such as citation networks, e-commerce platforms, social media, and web pages. Inspired by the remarkable semantic understanding ability of Large Language Models (LLMs), there have been numerous attempts to integrate LLMs into TAGs. However, existing methods still struggle to generalize across diverse graphs and tasks, and their ability to capture transferable graph structural patterns remains limited. To address this, we introduce the GraspLLM, a framework that combines Graph structural comprehension with semantic understanding prowess of LLMs to enhance the cross-dataset and cross-task generalizability. Specifically, we represent node texts from different graphs in a unified semantic space with a frozen general embedding model, on top of which we perform motif-aware contrastive learning across multiple motif-induced adjacency matrices to extract dataset-agnostic structural information. Then, with our proposed optimal contextual subgraph, we extract the most contextually relevant subgraph for each target node and align these subgraphs to the token space of LLM via an alignment projector. Extensive experiments on TAG benchmark datasets spanning diverse domains reveal that GraspLLM consistently outperforms previous LLM-based methods for TAGs, especially in zero-shot scenarios, highlighting its strong generalizability across different datasets and tasks. Our code is available at https://github.com/Heinz217/GraspLLM.

20.
arXiv (quant-ph) 2026-06-24

On the localization transition from MAA to AA models

arXiv:2606.24720v1 Announce Type: cross Abstract: Despite their potential similarity between the mosaic Aubry-André (MAA) and AA models, the MAA model allows mobility edges (MEs), whereas the AA model does not. Here we develop a new double quasiperiodic MAA (DMAA) model consisting of one primitive MAA with nonzero even-site potentials and the other modified one with both nonzero odd-site potentials and a tunable amplitude factor, to reveal how localization transitions evolve from MAA to AA models. Interplays and competitions among the extended, critical and localized states arising from superpositions of double quasi-periodic MAA potentials enable new twice and multiple localization-delocalization transitions besides the original single localization transition. Our numerical calculations on inverse participation ratio, normalized participation ratio, fractal dimension and real-space wavefunction distribution confirm such localization features. The continuum model simulations on the experimental polariton modes also yield consistent results and hence validate their experimental feasibility. The constructed DMAA model provides a new framework for studying the localization transition processes between two analogous quasiperiodic models and broadens the understanding of Anderson localization.

21.
arXiv (CS.LG) 2026-06-17

The Morse Transform for Discrete Shape Analysis

arXiv:2503.04507v2 Announce Type: replace-cross Abstract: The geometry of an object plays a vital role in modulating its interactions with the physical world. It nevertheless remains difficult to describe geometric information numerically for the purposes of statistical inference or classification tasks. Here, we introduce a new topological transform which leverages directional piecewise-linear Morse theory to quantify the geometry of an embedded object by cataloguing critical points across multiple height-functions. The output of this Morse transform records both the heights and the local topological type (peak, trough or saddle) of the critical points that characterise the underlying shape, retaining finer information than the Euler characteristic transform whilst naturally prioritising a shape's outermost regions. Crucially, this output can be further compressed into a rich but compact feature vector. We benchmark the Morse feature vector as a descriptor for ligand-based virtual screening (LBVS), which intrinsically depends on the shape of molecules. Under a common gradient-boosted tree classification pipeline, Morse descriptors achieve the highest mean AUROC when compared to other topological transform descriptors and to standard shape-based LBVS descriptors.

22.
arXiv (CS.AI) 2026-06-25

Improving Zero-Shot Offline RL via Behavioral Task Sampling

arXiv:2604.25496v2 Announce Type: replace Abstract: Offline zero-shot reinforcement learning (RL) aims to learn agents that optimize unseen reward functions without additional environment interaction. The standard approach to this problem trains task-conditioned policies by sampling task vectors that define linear reward functions over learned state representations. In most existing algorithms, these task vectors are randomly sampled, implicitly assuming this adequately captures the structure of the task space. We argue that doing so leads to suboptimal zero-shot generalization. To address this limitation, we propose extracting task vectors directly from the offline dataset and using them to define the task distribution used for policy training. We introduce a simple and general reward function extraction procedure that integrates into existing offline zero-shot RL algorithms. Across multiple benchmark environments and baselines, our approach improves zero-shot performance by an average of 20%, highlighting the importance of principled task sampling in offline zero-shot RL.

23.
arXiv (CS.AI) 2026-06-18

Learning-Based Decision Making for Combustion Phasing Control in Multi-Fuel CI Engines with Latent Fuel Reactivity Estimation

arXiv:2606.18393v1 Announce Type: cross Abstract: Multi-fuel compression-ignition engines offer fuel flexibility but introduce uncertain, time-varying fuel reactivity, represented by cetane number (CN), which complicates cycle-to-cycle combustion-phasing control. This work formulates CA50 regulation under latent CN variation as a partially observable sequential decision problem and systematically evaluates controllers with increasing temporal and representational capacity, including LinUCB, history-augmented contextual bandits, observation-only DDPG, recurrent DDPG, and a proposed GRU-guided RL framework. A Gaussian-process surrogate trained on experimental multi-fuel engine data provides a controlled and reproducible evaluation environment. Results show that myopic and fixed-history bandit methods degrade under CN variation, observation-only RL suffers from latent-state aliasing, and generic recurrence is insufficient when CN evolves rapidly. The proposed framework learns a compact GRU-based representation of fuel reactivity from combustion history and conditions both actor and critic on this estimated signal rather than oracle CN. By training the policy on the same imperfect fuel-reactivity information available at deployment, the controller avoids train-deploy inconsistency in conventional online estimate-then-control pipelines. Across unseen CN trajectories, the policy achieves stable CA50 regulation with mean absolute tracking error below 0.25{\deg} CA at the training setpoint, while producing smooth, physically consistent SOI and glow-plug-power actuation. These results show that combustion control under latent, continuously evolving fuel dynamics requires more than standalone estimation or generic recurrence. By aligning fuel-reactivity inference with control policy learning, the proposed framework enables reactivity-aware decision-making using the same estimated state available during deployment.

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

Where Black-box Drug-Target Interaction Prediction Models Look: Cross-Method Explainability

arXiv:2606.14245v1 Announce Type: new Abstract: Drug-target interaction (DTI) and affinity (DTA) predictors increasingly achieve strong benchmark scores, yet their internal use of sequence, fingerprint, and graph features often remains opaque. We present an interpretability audit of BridgeDPI architecture on three different datasets including Gao, Human, and C.elegans. This study combines gradient-based attributions – integrated gradients, saliency, layer-wise relevance propagation, SmoothGrad, and SmoothGrad-IG – with feature-wise occlusion ablation and strict intersection consensus across methods to reduce single-explainer bias. We summarize sensitivity and signed effects at raw inputs, at the bridge similarity scaffold, and through the graph convolution, including edge-level sensitivities and targeted edge removals. The results show that explainability is most informative when treated as model criticism: it reveals modality dominance, padding and special-token artifacts, dataset-dependent cooperative versus suppressive effects across layers, and chemistry-consistent fragment and composition motifs where methods agree. These analyses do not substitute for structural or experimental ground truth, yet they can provide testable hypotheses for downstream validation in computational drug discovery pipelines. More broadly, applying modern XAI to contemporary DTI/DTA models is still an early pass over the rich structure implicit in trained weights and data – yet even this first layer of scrutiny already helps researchers relate predictions to drug- and target-side representations and to prioritize external validation.

25.
arXiv (CS.AI) 2026-06-15

Design Methodology and Performance Trade-offs Management for Distributed and Compound AI Systems

arXiv:2606.14350v1 Announce Type: cross Abstract: Artificial Intelligence (AI) systems must typically satisfy service-level objectives including accuracy, latency, and cost. The prevailing model-centric approaches select a monolithic model at design time and apply identical computation regardless of input difficulty, cannot decompose tasks across specialized components, and have knowledge that is fixed at training time. During runtime, this can lead to performance degradation and increasing costs. Because the model is the main design variable, it determines the majority of system behavior, coupling operational objectives to a single design-time choice. Addressing these limitations requires shifting from model-centric to system-centric design. Compound AI systems realize this shift by orchestrating multiple models, algorithms, and tools as distributed AI systems through explicit control logic. The performance of such systems depends on their workflow topology, the models assigned to each task, and the parameters governing runtime behavior. We present a design methodology that organizes this space along two dimensions, workflow topology and configuration selection, and identifies eight design patterns, each consolidating techniques to address a specific limitation of monolithic deployment. We validate our methodology through three case studies. Across our case studies, Compound AI configurations approach accuracy of monolithic models within 2.5 to 4 percentage points while reducing latency by up to 60% and cost by up to 71%. We show that model selection and parameter configuration jointly determine system performance, but the resulting design space grows combinatorially, as workflows compose more patterns and components. Thus, we identify five open challenges that define a roadmap from manually configured prototypes towards systems that automatically discover and maintain SLO-compliance in Compound and Distributed AI systems.