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01.
arXiv (CS.LG) 2026-06-15

Deep Doubly Debiased Longitudinal Effect Estimation with ICE G-Computation

arXiv:2602.12379v2 Announce Type: replace Abstract: Estimating longitudinal treatment effects is essential for sequential decision-making but is challenging due to treatment-confounder feedback. While Iterative Conditional Expectation (ICE) G-computation offers a principled approach, its recursive structure suffers from error propagation, corrupting the learned outcome regression models. We propose D3-Net, a framework that mitigates error propagation in ICE training and then applies a robust final correction. First, to interrupt error propagation during learning, we train the ICE sequence using Sequential Doubly Robust (SDR) pseudo-outcomes, which provide bias-corrected targets for each regression. Second, we employ a multi-task transformer with a covariate simulator head for auxiliary supervision, regularizing representation learning, and a target network to stabilize training dynamics. For the final estimate, we discard the SDR correction and instead use the uncorrected nuisance models to perform Longitudinal Targeted Minimum Loss-Based Estimation (LTMLE) on the original outcomes. This second-stage, targeted debiasing ensures robustness and optimal finite-sample properties. Comprehensive experiments demonstrate that our model, D3-Net, robustly reduces bias and variance across different horizons, counterfactuals, and time-varying confoundings, compared to existing state-of-the-art ICE-based estimators.

02.
arXiv (CS.LG) 2026-06-24

PROTECT-90: A Fault Dataset for Power System Protection

arXiv:2606.24298v1 Announce Type: cross Abstract: The increasing interest in data-driven methods for power system protection is accompanied by a lack of standardized, publicly available high-voltage waveform datasets that enable transparent and reproducible evaluation. To address this gap, this paper introduces the PROTECT-90 dataset, an open electromagnetic transient (EMT)-simulated reference benchmark for high-voltage fault studies with consistent digital-fault-recorder-like measurements, publicly released with this work. The dataset comprises 9,022 physically consistent short-circuit simulation episodes generated on a standardized 90 kV double-line topology with systematically documented domain randomization of grid operating points, line parameters, and fault conditions. For each episode, synchronized three-phase voltage and current waveforms are recorded at eight measurement locations and released together with structured, machine-readable metadata describing fault type, fault location, inception time, and operating conditions. All modeling assumptions, parameter ranges, and data-generation procedures are explicitly documented to ensure transparency and cross-study comparability. By combining physically grounded EMT simulation, balanced scenario coverage, and open accessibility, PROTECT-90 establishes a standardized foundation for reproducible benchmarking of protection-oriented signal processing and learning-based methods.

03.
arXiv (quant-ph) 2026-06-25

Constraint-Aware Quantum Optimization of Defect Configurations in Doped ZrO2: XY-Mixer QAOA and Grover Adaptive Search

Authors:

arXiv:2606.24922v1 Announce Type: new Abstract: Quantum optimization offers a route to searching the large defect-configuration spaces that arise in materials design. We develop an end-to-end, constraint-aware quantum optimization workflow for composition-defect search in a doped ZrO2 thermal-barrier-coating (TBC) material system, using a MACE-MPA-0 energy dataset to fit a 24-variable QUBO over 8 cation-occupation and 16 oxygen-vacancy variables with exactly two rare-earth substitutions and one oxygen vacancy, yielding 448 feasible configurations. The QUBO surrogate reproduces the MACE energies with held-out R2 = 0.997 (full-data R2 = 0.999, RMSE = 17 meV). We validate two complementary quantum pathways against exact enumeration: a constraint-preserving XY-mixer QAOA that confines sampling to the feasible subspace and places 86% of probability mass within 1 meV of the MACE optimum at depth p = 3, and a fault-tolerant constrained Grover Adaptive Search oracle with explicit fixed-point arithmetic, branch-safe comparison, feasibility checking, and phase kickback. Across threshold cases, the validated oracle uses 324 high-level logical qubits, or 352 to 358 with conservative clean-ancilla v-chain accounting, and requires 3.6 to 4.3 x 104 Toffoli gates per Grover (GAS) iteration. An idealized feasible-space amplification estimate suggests up to a 240x reduction in total Toffoli cost relative to the full 224 occupation space, providing a resource-estimation bridge between materials-informed QUBO modeling, constraint-aware QAOA, and fault-tolerant threshold search.

04.
arXiv (quant-ph) 2026-06-16

QALM: Escaping Local Minima via Interleaved Exploration and Exploitation in Quantum Circuit Optimization

arXiv:2606.16221v1 Announce Type: new Abstract: Quantum circuit optimizers face a fundamental limitation in how they tolerate temporary cost increases. At one extreme, greedy rule-based optimizers immediately apply any cost-reducing transformation, achieving high efficiency but quickly becoming trapped in local minima. At the other extreme, search-based optimizers accept cost-increasing moves to explore the circuit space and escape such minima. However, because search-based optimizers cannot determine within a reasonable time budget whether a given point is promising, that is, whether its neighborhood contains a deeper local minimum, they must blindly explore higher-cost regions. As a result, escaping the current basin to reach a promising point takes exponentially many steps. In this work, we show that this limitation can be overcome with a hybrid framework that interleaves the exhaustive exploration capabilities of search algorithms with the efficiency of rule-based optimization. We implement this framework as QALM, a novel optimizer designed to escape local minima without incurring the runtime penalties of pure search. Crucially, our results demonstrate that QALM does not merely strike a balance; it outperforms existing rule-based and search-based optimizers in circuit reduction rates while operating with the computational efficiency of rule-based systems. In a comprehensive evaluation across 248 circuits, QALM matches or exceeds the fidelity of the strongest baseline on 83.9% of these circuits, given the same time budget.

05.
medRxiv (Medicine) 2026-06-22

Clinical-grade Cuffless Blood Pressure Monitoring via Deep-tissue Diffuse Speckle Pulsatile Flowmetry

Blood pressure (BP) is a vital sign which is measured to diagnose and manage hypertension. However, current methods to measure BP use inflatable cuffs which cause discomfort and limit the frequency at which measurements can be made, or intra-arterial catheters which are invasive and pose infection risks. Here, we propose and evaluate the use of Diffuse Speckle Pulsatile Flowmetry (DSPF) as a cuffless BP measurement method to address these limitations. DSPF is a laser speckle-based technique which simultaneously records blood flow rate and blood volume (i.e. photoplethysmography or PPG) signals from relatively deep vascular tissue. Using information from these signals, we studied DSPFs effectiveness in measuring systolic BP (SBP) and diastolic BP (DBP) through an outpatient study in which 133 patients were recruited, and in measuring beat-to-beat BP waveforms through an inpatient study in which two patients were recruited. In the outpatient study, the DSPF method was able to achieve mean absolute errors (MAEs) of 4.17 mmHg and 2.42 mmHg for SBP and DBP respectively compared to conventional cuff-based methods. It was also able to fulfil the requirements of the AAMI/ESH/ISO 81060-2:2018 standard for BP measurement devices and attain an "A" grade according to the British Hypertension Society grading scheme. For the inpatient study, it produced BP waveforms which had MAEs of 2.35 mmHg and 3.06 mmHg compared to arterial-line measurements for the two patients, respectively. Compared to PPG which has been studied more extensively as a cuffless BP measurement method, we found through ablation studies that DSPF was able to reach significantly lower MAEs and hence better accuracies. DSPF augments the performance of PPG-only methods by leveraging additional information from the blood flow rate signal, and we therefore find it to be a superior cuffless BP measurement method which can potentially be used in outpatient, inpatient, and remote settings.

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

Engineering entanglement and transport in interacting quantum walks with tailored potentials

arXiv:2606.17825v1 Announce Type: new Abstract: Controlling the interplay between particle propagation and quantum correlation generation is a central challenge in quantum transport. Here, we investigate two distinguishable continuous-time quantum walkers evolving on parallel one-dimensional lattices, interacting via distance-dependent potentials. While on-site interactions reproduce the typical bosonic behaviour, extending the interaction to a linear potential over multiple neighbors introduces controlled Bloch-like oscillations and shifts the bound-pair regime to stronger couplings. More generally, we explore a Coulomb-like interaction parameterized by strength, spatial scaling, and decay rate. This reveals a rich phase diagram including four distinct dynamical regimes: (i) a high-entropy, oscillatory regime akin to a linear potential; (ii) a strongly localized, bound-pair regime; (iii) a novel intermediate regime combining near-ballistic spreading with strong correlations; and (iv) a weakly interacting, free-propagation regime. Notably, regime (iii) achieves concurrent optimization of transport efficiency and entanglement, offering a sweet spot for correlated quantum dynamics. Our results provide a tool for designing interaction-engineered quantum walks with potential applications in quantum information processing and simulations.

07.
arXiv (CS.CV) 2026-06-19

Reliability-Aware Prototype Calibration for Frozen Pose-Flow Video Anomaly Detection

Pose-flow video anomaly detectors are attractive for one-class surveillance because they provide likelihood-based rankings for tracked skeleton windows. However, a single likelihood score may hide multimodal normal behavior and be sensitive to pose-observation noise. We study a frozen-detector setting in which the pose-flow backbone, cached skeleton tracks, and evaluation pipeline are fixed. Reliability-Aware Prototype Calibration (RPC) is a post-hoc score calibration method for this setting. It adds a standardized nearest-prototype deviation in the frozen latent space to the standardized flow score, and uses keypoint confidence only to gate this added geometric evidence. Thus, RPC preserves the original density signal while correcting the ranking with empirical normal-mode structure under pose reliability. Across two frozen pose-flow backbones and four datasets, RPC improves frame-level AUROC in all eight backbone-dataset pairs, with gains ranging from 0.34 to 4.49 percentage points and averaging 2.03 points. Ablation and reliability analyses show that prototype deviation is the main corrective signal, while reliability gating is most useful when pose observations are less trustworthy. These results suggest that lightweight post-hoc calibration can strengthen cached pose-flow systems when retraining or reproducing the full pose pipeline is impractical.

08.
arXiv (quant-ph) 2026-06-16

Quantum Algorithm for Open-System Battery Cathodes by Modeling Multiple Strongly Coupled Holstein Polarons with Chain-Mapped Caldeira-Leggett Dynamics

arXiv:2606.16017v1 Announce Type: new Abstract: Cathode lithiation occupies a chemical regime of tightly localized orbitals, narrow bandwidths, and strong electron-lattice coupling. The defining electrochemical observables (open-circuit voltage and differential capacity) are open-system, reservoir-equilibration quantities that closed-Hamiltonian quantum simulation cannot produce, set by exchange with electron, Li$^+$, and phonon baths. We present a fault-tolerant quantum algorithm that recovers them through a unitary chain-mapped Caldeira-Leggett embedding, rendering the baths Trotterizable. The resulting fourth-order Trotter step has a T-gate count polynomial in system size, validating its open-system dynamics against hierarchical equations of motion (HEOM) at strong coupling and the Lindblad limit at weak coupling. For single-carrier olivine LiFePO$_4$, a single voltage anchor on an otherwise DFT-fixed Hamiltonian places the differential-capacity peak within the $\pm5$ mV reproducibility of the experimental plateau. For multi-carrier spinel LiMn$_2$O$_4$, whose $1{:}1$ Mn$^{3+}$/Mn$^{4+}$ filling makes the inter-site Coulomb repulsion dynamically active, the same kernel yields a two-plateau voltage curve with a $125$ mV split, within $17\%$ of the observed $150$ mV. We deliver an end-to-end fault-tolerant resource estimate for such a multi-carrier, three-reservoir observable: $368$ logical qubits and $\sim3\times10^5$ T-gates per step, or $\sim1.7\times10^{12}$ T-gates for a full voltage curve (parallelizable over $\sim10^3$ trajectories), leaving the production-scale dynamical run as a milestone for future hardware. The same kernel reproduces macroscopic quantum coherence, two-band superconductivity, and the Mikheyev-Smirnov-Wolfenstein resonance without modification, placing dynamical battery chemistry and similar Hamiltonians within scope for fault-tolerant quantum simulation.

09.
arXiv (math.PR) 2026-06-15

Trivariate Hypergeometric Series Formulas for Pure Partition Functions of Multiple $3$-SLE$_\kappa$

Authors:

arXiv:2606.14038v1 Announce Type: new Abstract: Pure partition functions of multiple SLE are characterized by null-state partial differential equations, Möbius covariance, and boundary asymptotics. After quotienting by Möbius covariance, the case of three curves is the first genuinely multivariable one: the moduli space has three independent variables, naturally represented by the three unoriented cross-ratios of the three pairs of links. We solve this Möbius-normalized three-variable problem for the two basic link-pattern types of multiple \(3\)-SLE\(_\kappa\), namely the rainbow and neighbor patterns. Writing \(\beta=4/\kappa\), we construct explicit trivariate hypergeometric-series normal forms and identify them with the corresponding pure partition functions for all \(\beta>1/2\) in the rainbow case and all \(\beta\ge2/3\) in the neighbor case. Equivalently, these ranges are \(\kappa\in(0,8)\) and \(\kappa\in(0,6]\), respectively. The proof is analytic. The null-state PDEs and Möbius covariance yield recursion relations for the trivariate coefficient arrays. In the rainbow case, coefficient estimates give convergence and boundary regularity on the closed cube. In the neighbor case, Pfaff systems continue the local power series to a neighborhood of \([0,1)^3\), while side-face equations, regular normal estimates, and corner propagation give continuity on \([0,1]^3\) for \(\beta\ge2/3\). The endpoint \(\beta=2/3\), corresponding to \(\kappa=6\), requires a logarithmic normal term. The two-dimensional boundary degenerations are classical Appell \(F_1\) and Horn \(G_2\) functions. The probabilistic identification uses SLE martingale arguments and Itô calculus, together with positivity and boundary regularity. We also discuss boundary degenerations, including heuristic connections with boundary Green's functions.

10.
Nature (Science) 2026-06-10

Deep learning four decades of human migration

Authors:

Human migration is a fundamental driver of global demographic change, shaping population structure, labour markets and social policy across countries1–3. Although long-term migration patterns are often linked to economic development4, they can shift rapidly in response to shocks such as conflict, environmental crises and political change5. Despite its importance, migration remains difficult to measure consistently: existing data are sparse, concentrated in high-income settings and are fragmented across incompatible definitions, temporal resolutions and data types6–8. Past efforts have relied on partial datasets, including flow records, stock estimates and model-based reconstructions with limited coverage9–14. A central challenge is therefore to construct a globally consistent, high-resolution account of migration flows over time. Here we present a new dataset of annual origin-destination migration across 230 countries and regions from 1990 to the present, integrating diverse data sources into a unified modelling framework. By combining official statistics, census-based stocks, net migration estimates and past flow reconstructions, our approach produces temporally detailed and spatially comprehensive estimates that substantially extend existing resources. Using an ensemble of deep recurrent neural networks informed by geographic, economic, cultural and political covariates, we capture both persistent trends and short-term responses to changing conditions—all while propagating uncertainty to generate confidence bounds. Our results outperform existing five-year flow estimates on held-out data and provide finer temporal resolution, revealing previously obscured dynamics in global migration patterns. This framework highlights regions in which uncertainty remains high and data collection is most urgently needed. By releasing all data, code and trained models, we provide a transparent and reproducible foundation for future work. These advances enable a more timely and detailed understanding of human mobility, with implications for research and policy in an increasingly dynamic global system. A global annual migration-flow dataset (1990–2024) is produced using deep-learning models and diverse sources to estimate movements across 230 countries with improved temporal resolution, coverage and uncertainty estimates.

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

Dummy Backdoor as a Defense: Removing Unknown Backdoors via Shared Internal Mechanisms for Generative LLMs

Backdoor attacks pose a serious threat to the safety and reliability of Large Language Models (LLMs), as they cause models to behave normally on clean inputs while producing attacker-specified responses when hidden triggers are present. Removing such unknown backdoors is particularly challenging when the defender does not know the backdoor attack types or the internal mechanisms formed through backdoor training. In this work, we propose a simple but effective backdoor removal method based on shared internal mechanisms across different backdoors. First, we show that different backdoors with the same task (attack objective) induce similar trigger-activated changes in the internal activations. Motivated by this observation, our method intentionally embeds a backdoor with a known trigger (dummy backdoor) and then removes it through further fine-tuning on dummy-triggered inputs paired with clean responses. Since the dummy backdoor and the unknown backdoor can rely on shared internal mechanisms, removing the dummy backdoor also reduces the effect of the unknown backdoor. We evaluate our method on three backdoor attack types across multiple model families. Experimental results show that our method substantially reduces the attack success rate of the unknown backdoor while preserving model utility, outperforming representative existing defense methods in both backdoor removal effectiveness and utility preservation. These findings suggest that a defender-controllable backdoor can serve as a helpful proxy for mitigating unknown backdoors in generative LLMs.

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

A Gradient-based Causal Discovery Framework with Applications to Complex Industrial Processes

arXiv:2507.11178v3 Announce Type: replace-cross Abstract: With the advancement of deep learning technologies, various neural network-based Granger causality models have been proposed. Although these models have demonstrated notable improvements, several limitations remain. Most existing approaches adopt the component-wise architecture, necessitating the construction of a separate model for each time series, which results in substantial computational costs. In addition, imposing the sparsity-inducing penalty on the first-layer weights of the neural network to extract causal relationships weakens the model's ability to capture complex interactions. To address these limitations, we propose Gradient Regularization-based Neural Granger Causality (GRNGC), which requires only one time series prediction model and applies $L_{1}$ regularization to the gradient between model's input and output to infer Granger causality. Moreover, GRNGC is not tied to a specific time series forecasting model and can be implemented with diverse architectures such as KAN, MLP, and LSTM, offering enhanced flexibility. Numerical simulations on DREAM, Lorenz-96, fMRI BOLD, and CausalTime show that GRNGC outperforms existing baselines and significantly reduces computational overhead. Meanwhile, experiments on real-world DNA, Yeast, HeLa, and bladder urothelial carcinoma datasets further validate the model's effectiveness in reconstructing gene regulatory networks.

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

Mask-Proof: An LLM-based Automated Data Curation Pipeline on Mathematical Proofs

arXiv:2606.15258v1 Announce Type: new Abstract: Large language models (LLMs) are increasingly capable of mathematical problem solving and can even assist with research-level proofs, yet we still lack a scalable and reproducible way to measure step-level reasoning in long proofs across diverse sources. This evaluation gap limits trustworthy AI assistance in proof-certified scientific progress. Existing evaluations often emphasize final answers or rely on costly expert grading, while end-to-end proof generation remains open-ended and hard to verify automatically. We introduce Mask-Proof, a pipeline that turns real proofs into automatically checkable masked-step tasks. It masks key formula steps, provides the necessary surrounding context, and evaluates model reconstructions with an LLM-based equivalence judge using repeated votes for stability. The resulting Mask-ProofBench contains 292 curated problems across diverse research areas. Experiments with 17 models show that reasoning-enhanced models outperform standard models by 12% to 27%. Our evaluator achieves 96.8% agreement with expert annotators, enabling faithful, reproducible, and comparable measurement of step-level mathematical reasoning. Benchmark, annotations, and code are available at https://github.com/weating/Mask-Proof.

14.
arXiv (CS.CL) 2026-06-24

TruncProof: A Guardrail for LLM-based JSON Generation under Token-Length Constraints

The LLM-based generation of machine-readable outputs such as JSON has attracted significant attention for integration with external systems. However, existing approaches cannot strictly enforce the maximum number of tokens to be generated, leading to infinite generation or truncated outputs that cause a system malfunction. To address this limitation, we propose TruncProof, a novel grammar-constrained generation method that enables LLMs to produce grammatically valid JSONs while adhering to a predefined token limit. By leveraging the properties of LL(1) parsers, TruncProof efficiently approximates the minimum number of tokens required to complete a grammatically valid output at each decoding step. Experiments on the Text-to-JSON instruction tasks demonstrate that TruncProof successfully generates syntactically correct outputs even under strict token constraints. Furthermore, we show that TruncProof can be effectively combined with advanced decoding strategies, resulting in outputs that are not only grammatically valid but also semantically accurate.

15.
arXiv (CS.CV) 2026-06-19

FrozenDrive: Zero-Shot Text-Guided Driving Scene Generation and Data Augmentation with Parameter-Free Frozen Diffusion Model

Synthetic data for autonomous driving is surging, powered by diffusion models that promise scalable scene generation. Yet key obstacles remain, as enforcing multi-view and temporal consistency often relies on backbone fine-tuning or added layers, which erodes pre-trained knowledge and weakens text alignment. Models also stay close to the training distribution, struggling under adverse weather and unseen configurations, and fidelity favors frequent over rare classes. We address these gaps with FrozenDrive, a controllable generative framework that preserves a pretrained diffusion models knowledge while achieving strong consistency. FrozenDrive conditions on rich driving-stack signals and text prompts, and introduces knowledge-preserving spatio-temporal attention to impose cross-view alignment and temporal coherence in a single pass within a parameter-free frozen diffusion backbone. An additional object-focused constraint improves per-object fidelity for rare categories. Without any weather- or scene-specific fine-tuning, our model synthesizes globally coherent multi-view driving scenes from text, particularly under adverse and rare conditions, and surpasses prior baselines. On nuScenes, FrozenDrive augmented data significantly improves AD models performance, especially at night and in rain, demonstrating stronger robustness when trained with our scenario-targeted data.

16.
arXiv (CS.CV) 2026-06-25

Concept Removal for Frontier Image Generative Models

Image generative models are trained on massive, largely uncurated internet-scale datasets that contain undesirable visual concepts. Efficiently removing such concepts from the model generations without degrading the quality of output images remains challenging. We introduce a novel concept removal method for frontier diffusion and image autoregressive models, such as SD3.5, Flux, and Infinity. Our intervention replaces the internal bottleneck layer present in all these modern models with a transcoder that is trained to replicate the original layer while structuring it into distinct activation features. This in-place substitution creates an integrated filter through which concept-specific signals can be selectively disabled while preserving the rest of the model's behavior. Since the intervention modifies the model backbone rather than attaching an external component, it remains persistent under white-box access. Empirically, the approach achieves state-of-the-art concept removal performance across modern diffusion and autoregressive models, maintains visual generation quality, provides robustness against adversarial prompts, and supports sequential removal of diverse concepts. This positions our method as a practical approach for concept removal in frontier image generative models.

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

DomainShuttle: Freeform Open Domain Subject-driven Text-to-video Generation

Open domain subject-driven text-to-video (S2V) generation has drawn significant interest in academia and industry. Open domain S2V mainly involves two scenarios: in-domain, which requires retaining the reference subject features as much as possible, and cross-domain, which preserves the intrinsic features of the subject while allowing subject-irrelevant properties to vary flexibly according to the text prompt. Existing methods primarily focus on maximizing subject fidelity in in-domain scenarios, which limits their editability and adaptability in cross-domain scenarios, such as novel styles, semantic combinations, or domain attributes. In this study, we propose that an ideal S2V method should flexibly shuttle between different domains, achieving strong performance in both in-domain and cross-domain scenarios. To this end, we propose DomainShuttle, which could achieve high fidelity and generative flexibility for open domain video personalization. Specifically, we introduce Domain-MoT, which decouples videos and reference features and introduces the domain-aware AdaLN for domain-specific modeling of reference images. We then introduce the Video-Reference DualRoPE scheme, which places reference image tokens and video tokens in separate RoPE spaces to enable precise subject-level spatial modeling, and Cross-Pair Consistent Loss, which aims to extract intrinsic subject features unaffected by irrelevant features. Extensive experiments demonstrate that DomainShuttle achieves significant performance improvements over existing methods, exhibiting high subject fidelity and generative flexibility across diverse open domain application scenarios.

18.
bioRxiv (Bioinfo) 2026-06-11

STITCH links cellular morphology and gene expression in spatial transcriptomics

In situ spatial (ISS) sequencing can uncover co-variation between cellular morphology and gene expression in vivo. However, a principled and interpretable mathematical representation of morphology has not yet been applied in this context. In particular, current deep learning-based representations of cell images confound a cell's shape with its size. We present an interpretable representation of cellular boundary contours, based on tangent principal component analysis (TPCA) in a Kendall shape manifold, that captures size-independent contour shape features. This approach successfully recovers shape-perturbing genes in an RNAi screen than a previous metric geometry-based approach. We build on TPCA to develop STITCH (Shape-TranscriptomIc Correlation and Harmonization), an approach to reveal covariation between cell morphology with gene expression in ISS datasets. In a Xenium dataset, STITCH outperforms a deep learning-based approach in both recovering the layered organization of keratinocytes and a spatial gradient in nuclear eccentricity. Across samples in a melanoma CosMx dataset, STITCH reproducibly associates elongated and triangular fibroblasts with proximity to malignant cells and myofibroblast-like transcriptional program. Finally, STITCH independently recovers a known link between mesenchymal-like malignant cell states and increased cell area in two melanoma cohorts. STITCH can thus yield interpretable morphology-transcriptome relationships across cell types, patients, and spatial transcriptomics platforms.

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

Explainable Control Framework (XCF) based on Fuzzy Model-Agnostic Explanation and LLM Agent-Supported Interface

arXiv:2606.25941v1 Announce Type: cross Abstract: Increasing demand for precise and reliable control in complex scenarios has led to the development of increasingly sophisticated controllers, including data-driven approaches employing closed box models and mathematically rigorous yet complex designs. This complexity highlights the needs for explainable control that can provide human-understandable insights into controller behavior. In this paper, an explainable control framework (XCF) along with supporting algorithms and user interface are proposed to explain how controllers determine their control actions and their underlying working mechanism. The novel contributions of this work are threefold: First, the XCF is designed to provide model-agnostic explanations for controllers in closed-loop systems and can optionally refine local explanations by system response dynamics. Second, a novel explanation method, hierarchical fuzzy model-agnostic explanation for control systems (HFMAE-C), is proposed based on the designed framework. The HFMAE-C employs a fuzzy logic system to approximate the controller's behavior and system dynamics, providing sample, local, domain and universe level explanations via IF-THEN rules revealing the controller's decision logic and salience values quantifying the contribution of system states to control actions. Third, a large language model agent-supported user interface is developed to automatically analyze user requirements, select appropriate algorithms, interpret the generated explanations to a natural language report, and provide interactive consultation. Case studies on inverted pendulum system and Turtlebot obstacle avoidance demonstrate the effectiveness of the proposed method through simulated user experiments and quantitative comparisons with mainstream explainable control approaches.

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

MassSpecGym in the Wild: Uncovering and Correcting Evaluation Pitfalls in AI-Driven Molecule Discovery

arXiv:2606.19624v1 Announce Type: new Abstract: Reliable benchmarking is critical for developing machine learning models for tandem mass spectrometry (MS/MS) based molecule discovery. Subtle issues in experimental design and model evaluation procedures can degrade the trustworthiness of such benchmarks and lead to erroneous conclusions. We conduct a thorough review of model evaluation issues in the recent MS/MS machine learning literature, using the standard MassSpecGym benchmark suite as a case study to illustrate the impact of these issues. We find evaluation issues in at least 17 of 26 papers reporting MassSpecGym benchmark results in the first year of its adoption. We isolate three classes of failures: (i) data leakage, (ii) shortcut learning, and (iii) implementation bugs and metric divergence. Through extensive experimentation and code replication, we quantify the impact of these issues and show how they corrupt the evaluation standards MassSpecGym was designed to enforce. We distill our findings into recommendations generalizable to MS/MS challenges, benchmarks, and custom evaluation setups. We also release MassSpecGym v1.5, an implementation of our recommendations in the MassSpecGym benchmarking suite which addresses the failure modes identified in this audit. MassSpecGym v1.5 is publicly available at https://github.com/pluskal-lab/MassSpecGym.

21.
arXiv (quant-ph) 2026-06-19

Hybrid VQE-CVQE algorithm using diabatic state preparation

arXiv:2512.04801v2 Announce Type: replace Abstract: We propose a hybrid variational quantum algorithm that has variational parameters used by both the quantum circuit and the subsequent classical optimization. Similar to the Variational Quantum Eigensolver (VQE), this algorithm applies a parameterized unitary operator to the qubit register. We generate this operator using diabatic state preparation. The quantum measurement results then inform the classical optimization procedure used by the Cascaded Variational Quantum Eigensolver (CVQE). We demonstrate the algorithm on a system of interacting electrons and show how it can be used on long-term error-corrected as well as short-term intermediate-scale quantum computers. Our simulations performed on IBM Brisbane produced energies well within chemical accuracy.

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

A2D2: Fine-Tuning Any-Length Discrete Diffusion for Adaptive Decoding

arXiv:2606.13565v1 Announce Type: new Abstract: Discrete diffusion models offer a simple and stable likelihood-based framework for sequence generation, recently extended to any-length settings via token insertion. Principled reward-guided fine-tuning for any-length discrete diffusion, however, remains largely unexplored. We introduce Fine-Tuning Any-Length Discrete Diffusion for Adaptive Decoding (A2D2), a unified framework for reward-guided fine-tuning of any-length discrete diffusion models via joint optimization of the insertion and unmasking policies together with a quality-based inference schedule. We derive the Radon-Nikodym derivative for the joint insertion-unmasking path measures, enabling theoretically guaranteed convergence to the intractable reward-tilted sequence distribution without requiring target samples. Building on this, we establish unmasking and insertion quality as tractable approaches for minimizing decoding error and introduce the Adaptive Joint Decoding (AJD) loss, which provably yields the optimal path measure that generates the reward-tilted distribution. Empirically, A2D2 improves reward optimization while enhancing generation flexibility and accuracy over prior fixed-length fine-tuning and inference-time guidance methods.

23.
medRxiv (Medicine) 2026-06-24

Biochemical fingerprinting of human scalp hair reveals endocannabinoid related compounds as potential biomarker indicators of altered mitochondrial bioenergetics in immune cells from female patients with major depressive disorder

Major depressive disorder (MDD) is a severe psychiatric disorder that affects more than 350 million people worldwide, yet its biomolecular mechanisms are incompletely understood, and clinically applicable markers remain elusive. To shed new light on the underlying pathophysiology of MDD across multiple research disciplines, we first used a biochemical fingerprinting approach with human hair (the first 3 cm cut from the scalp) to identify changes in the total set of detectable metabolites and lipids (metabolipidomics) using quadrupole time-of-flight mass spectrometry (qToF-MS). In this study, we focused on endocannabinoid (ECB)-related lipid compounds and identified 7 candidate markers that differed between depressed and non-depressed female participants. Two phosphatidylinositols, namely PI 24:0 and PI 37:4, showed dose-dependent associations with the severity of depressive symptoms. Finally, to bridge hair findings with previously reported results in blood, we tested associations between changes in identified ECB-related compounds and parameters of mitochondrial respiratory activity in peripheral blood mononuclear cells. We found 17 significant associations, with the strongest effects for the lipids PI 24:0, MGDG-O 16:3, PG 12:0, and PI 37:4. Our approach not only identified novel associations between endocannabinoid (ECB)-related lipid dysregulation and impaired mitochondrial energy metabolism in MDD but also revealed ECB-related lipids as a possible surrogate marker of impaired bioenergetic metabolism in MDD, at least in immune cells. More research is needed to replicate these findings, ideally by testing reversibility in longitudinal intervention studies and by including both sexes in larger cohorts.

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

VL-DINO: Leveraging CLIP Vision-Language Knowledge for Open-Vocabulary Object Detectio

Vision-language models like CLIP can provide rich semantic priors for open-vocabulary object detection. However, jointly integrating both textual and visual knowledge into detection architectures remains challenging. In this paper, we propose VL-DINO, an open-vocabulary detector that enhances DINO through more effective exploitation of CLIP's vision-language knowledge. Specifically, a Query-guided Positive Sample Construction (QPSC) module is first developed to construct additional high-quality positive samples, enabling the vanilla DINO framework to better accommodate mixed training across heterogeneous data sources while providing more vision-language alignment signals, thereby incorporating richer textual knowledge during training. A Visual Semantic Encoder (VSE) module is then introduced to distill CLIP visual knowledge into backbone-extracted features, producing fused features for subsequent encoder refinement. Based on the fused features, an Object-Region Semantic Alignment (ORSA) module extracts object-centric region features and aligns them with the corresponding textual embeddings, further incorporating textual cues. In the zero-shot setting, VL-DINO-T and VL-DINO-L achieve 36.3 and 38.1 AP on the LVIS benchmark, respectively, consistently outperforming prior advanced approaches. Extensive experiments demonstrate the effectiveness and competitive performance of the proposed design.

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

Bell inequalities tailored to optimal global randomness certification

arXiv:2606.21362v2 Announce Type: replace Abstract: We present two novel families of bipartite Bell inequalities designed to achieve optimal global randomness certification for an arbitrary number of outputs $d$. We first use symmetry arguments to argue that their maximal quantum violations certify $2\log d$ random bits. For the first family, we construct a quantum realization using $d\times d$ maximally entangled states which provides a quantum violation that we conjecture to be optimal for any $d$. It is then numerically shown that the obtained quantum violation certifies optimal global randomness, up to numerical precision, for $d=3,4$. For the second family, we provide the optimal quantum violation and its quantum realization for any $d$, again using $d\times d$ maximally entangled states and projective measurements over at least two unbiased bases on one of the parties. We self-test this realization for $d=3$, which implies the optimal certification of two fully random trits.