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01.
arXiv (CS.LG) 2026-06-11

Characterizing the Impact of NVFP4 Quantization for Low-Power Edge AI Deployment

arXiv:2606.06527v3 Announce Type: replace-cross Abstract: Energy-efficient neural-network inference at the edge requires reducing arithmetic cost, memory traffic, computation energy, and storage overhead while maintaining acceptable accuracy. This paper presents an ablation-focused study of NVFP4 quantization for edge-efficient neural networks, with emphasis on the relationship between activation precision, weight precision, block-size scaling, retraining, and model accuracy. NVFP4 activations are represented using 4-bit FP4 data, an FP8 block scale, and an FP32 tensor scale, enabling ultra-low precision inference while preserving activation dynamic range. A block-size ablation over six edge-efficient models shows that block size B = 16 provides a practical accuracy/storage trade-off, requiring only 4.5078 bits per input for N = 4096. A weight precision ablation further shows that FP8 and FP16 weights provide only modest gains over FP4 weights under the same NVFP4 activation path, suggesting that activation quantization and scaling dominate much of the accuracy behavior. To isolate the benefit of the NVFP4 data type, this work compares conventional unscaled FP4 activation inference and NVFP4 activation inference with and without retraining. The results show that conventional FP4 inference collapses accuracy for most compact models, while NVFP4 without retraining already recovers substantial accuracy by restoring activation dynamic range through FP8 block scaling and FP32 tensor scaling. When combined with retraining, NVFP4 achieves the best accuracy across the evaluated models, demonstrating the effectiveness of scaling-aware FP4 (NVFP4) inference. These findings provide general design guidance for hardware-software co-design of low power edge inference across a broad range of accelerator platforms, including GPUs, Tensor Cores, FPGAs, domain-specific AI accelerators, near-memory computing systems, and emerging edge-computing architectures.

02.
arXiv (quant-ph) 2026-06-17

Quantum Chip Paradigm Framework

arXiv:2606.17899v1 Announce Type: new Abstract: Quantum Electronic Design Automation (Q-EDA) is emerging as quantum chips move from laboratory prototypes to scalable engineering systems. This paper argues that superconducting quantum chip design is approaching a "SPICE moment" similar to early classical EDA, where growing qubit scale, control complexity, frequency planning, packaging, process variation, and cryogenic measurement feedback require a shift from experience-based design to model-driven engineering. We propose a Quantum Chip Paradigm Framework that treats Q-EDA not only as software, but as part of the quantum chip development paradigm. Unlike classical HDL-first design, quantum chip design must begin with physical structures such as Josephson junctions, resonators, couplers, readout elements, control lines, and packaging environments. The framework emphasizes PCell-based modeling, SPICE-Q simulation, Quantum PDKs, and design-technology-measurement co-optimization. We further outline a hierarchical Q-EDA system spanning physical structures, qubit PCells, logical qubits, quantum arithmetic, functional quantum IP, and Quantum SoC systems. The key goal is to turn physical models, layout rules, simulation results, fabrication data, and measurement feedback into reusable and auditable engineering objects for large-scale quantum processors and fault-tolerant quantum computing.

03.
arXiv (CS.LG) 2026-06-18

Stochastic Thermodynamics and SDE-based Generative Models

作者:

arXiv:2606.18290v1 Announce Type: cross Abstract: SDE-based generative models, including diffusion models and the Schrödinger bridge, have found broad applications in signal processing tasks such as speech enhancement, image restoration, and time-series generation. This note presents a modeling framework for such models within the context of stochastic thermodynamics. The main results of this note are trajectory-level definitions of work, heat, and entropy production, along with a generalized Jarzynski identity and a second-law-like inequality. The proposed framework extends the original Jarzynski setup to accommodate time-dependent bath temperature and nonconservative driving forces. This thermodynamic perspective may deepen our understanding of diffusion models and the Schrödinger bridge from a nonequilibrium statistical mechanics viewpoint.

04.
arXiv (CS.AI) 2026-06-16

PAL-Bench: Evidence-Grounded Profile Reconstruction from Longitudinal Personal Albums

arXiv:2606.16175v1 Announce Type: new Abstract: Longitudinal personal albums are weak-schema multimodal databases: noisy perceptual records whose key facts require joins across faces, text, timestamps, locations, and repeated events. Existing visual, video, document, and lifelog benchmarks test sub-problems, but not album-scale profile reconstruction with social identity binding and evidence citation. Benchmarking this task is difficult because the ground truth needed for evaluation–owner profiles, social graphs, face-name maps, and evidence provenance–is private state that real albums cannot safely release. We introduce PAL-Bench, a controlled benchmark for evidence-grounded reconstruction under a public-record contract. Its Evidence Compiler builds latent private worlds, programs target-level evidence paths, renders album pixels, re-measures them through perception pipelines, and exports audited public/private views. Agents receive only perception-derived public records; targets, identifier maps, and evidence paths remain hidden. PAL-Bench contains 50 synthetic users, 36,659 public photo records, and 2,799 targets over owner facts, identities, and relations. A privacy-preserving audit with 10 participants confirms that PAL-Bench evidence structures match real private albums, though equivalent releases remain privacy-prohibitive. Across seven systems and two compute-matched diagnostics, a seven-metric protocol reveals a gap between plausible profile summarization and faithful social reconstruction: systems recover some owner facts but struggle with recurring identities and evidence citation. PAL-TRACE, a reference framework that freezes identity bindings before owner-fact mining, performs best but leaves hard identity resolution far from solved. PAL-Bench provides a testbed for perceptual entity resolution, multimodal data integration, temporal evidence aggregation, and provenance-aware structured prediction.

05.
arXiv (CS.CV) 2026-06-17

Contrastive Action-Image Pre-training for Visuomotor Control

Existing vision encoders for robotics face a fundamental bottleneck: robotic datasets lack the scale necessary for large-scale pre-training. Prior work circumvents this data scarcity by turning to internet-scale image and language data or egocentric human video. While these models show promise, neither paradigm learns from paired vision and action data, which downstream visuomotor control policies require. However, robot trajectories, the most direct source of this paired signal, are not available at pre-training scale, motivating us to extract action signals from abundant human video instead. To this end, we introduce CAIP (Contrastive Action-Image Pre-training), a vision encoder that treats human hand poses from large-scale egocentric video as a proxy for end-effector actions. By extracting 3D hand keypoints, a representation that aligns naturally with downstream robot action spaces, CAIP learns a unified action-image representation through a contrastive objective. Leveraging 32,041 hours of egocentric human video and only 88 hours of robotic manipulation data, CAIP outperforms state-of-the-art vision encoders including DINOv2, SigLIP, MVP, and R3M. Evaluated on a challenging real-world dexterous manipulation setup using Dexmate Vega and Sharpa Wave hands, CAIP yields performance gains of more than 30% on tasks involving folding, pouring, and fine-grained manipulation. Our results show that our method of contrastive action-centric pre-training yields a scalable path to achieving robust visual representations better suited for physical interaction.

06.
Nature Medicine 2026-06-15

Adaptive deep brain stimulation for dynamic gait control in Parkinson’s disease: a randomized feasibility trial

A randomized crossover study of five patients with Parkinson’s disease (PD) demonstrates that gait-synchronized adaptive deep brain stimulation is feasible and safe, and reduces falls compared with continuous stimulation. Gait dysfunction in PD is a major source of disability and is often insufficiently treated by continuous deep brain stimulation (cDBS). Although adaptive DBS (aDBS) has shown efficacy for other motor symptoms using β-based, state-driven neural signals, gait is a dynamic, cyclical behavior that may require temporally precise modulation. Here we evaluated a behavior-contingent aDBS approach that synchronizes stimulation to gait phase. We reported a single-center, blinded, randomized, crossover study evaluating the feasibility of identifying patient-specific biomarkers to drive aDBS. The primary outcome was feasibility of successful identification of gait-phase biomarkers to implement aDBS. Five participants with PD undergoing pallidal DBS and subdural electrode paddle implantation were enrolled. We successfully identified personalized gait-phase biomarkers from cortical or pallidal field potentials in all five patients and embedded them into a bidirectional neurostimulator. During acute in-clinic testing, aDBS improved step variability and step symmetry versus cDBS. Three participants subsequently completed a double-blinded, multi-day crossover phase. In this setting, aDBS maintained general motor symptom control, reduced falls and yielded patient-specific gait improvements. No adverse events occurred and aDBS was well tolerated. These findings establish the feasibility of biomarker-driven, movement-synchronized neuromodulation and support the development of a larger randomized trial to determine clinical efficacy. ClinicalTrial.gov registration: NCT04675398 . A randomized crossover study shows that gait-phase-synchronized adaptive deep brain stimulation is feasible and safe, and reduces falls compared to continuous stimulation in Parkinson’s disease.

07.
arXiv (math.PR) 2026-06-15

Upper tails for irregular graphs beyond the mean-field regime

arXiv:2606.14564v1 Announce Type: new Abstract: Let $G_{n,p}$ be the binomial random graph of density $p$ and let $X_H$ be the number of copies of a fixed graph $H$ in $G_{n,p}$. We prove asymptotically tight bounds on the logarithmic upper-tail probability of $X_H$ whenever $H$ is a connected, irregular graph with maximum degree $\Delta \ge 2$ and $p \ge n^{-1/\Delta - \varepsilon_H} (\log n)^{\omega(1)}$ for an explicit $\varepsilon_H >0$. These bounds are expressed in terms of a new variational problem that generalises the combinatorial optimisation problem arising from the naïve mean-field approximation. This new variational problem includes an entropy term that corresponds to the large number of embeddings of certain highly structured graphs in $K_n$. For a certain class of irregular graphs $H$ that we call stable, we show that this description of the upper-tail probability is valid in a range of densities that is optimal up to a poly($\log\log n$) factor. For a further subclass of stable graphs, which includes all irregular complete bipartite graphs, we show that this range of densities is optimal up to a multiplicative constant.

08.
medRxiv (Medicine) 2026-06-15

Therapeutic efficacy study on shoulder impingement syndrome in swimmers: a network meta-analysis

Shoulder impingement syndrome (SIS), including subacromial impingement and rotator cuff tendinitis, is commonly caused by repetitive swimming movements and associated shoulder joint dysfunction. Despite numerous available treatment options, no consensus exists on the most effective treatment option. Therefore, this systematic review and network meta-analysis aimed to investigate treatment methods for SIS in swimmers. Using a frequentist framework and Cochrane PICOS principles, we compared SIS treatments, constructed network evidence diagrams, and assessed heterogeneity. A total of 45 studies were included in the qualitative synthesis, and 42 contributed to the network meta-analysis, comprising 1752 participants, 9 treatment categories, and outcome measures. For pain outcomes, some adjunctive interventions combined with exercise showed favorable ranking probabilities, although several estimates were accompanied by wide confidence intervals. For shoulder range-of-motion outcomes, taping, acupuncture, manual therapy, and sport-specific training showed favorable effects in selected comparisons, particularly for external and internal rotation. According to surface under the cumulative ranking curve (SUCRA) rankings, exercise combined with medium-frequency therapy ranked highly for pain reduction, whereas exercise combined with acupuncture or extracorporeal shock wave therapy ranked highly for shoulder flexion. Exercise combined with taping ranked highly for external rotation, and exercise combined with manual therapy ranked highly for internal rotation. However, the interpretation of ranking results should remain cautious because uncertainty and inconsistency were present in some comparisons. Exercise-based rehabilitation appears to remain central to the management of SIS in swimmers. Several adjunctive interventions showed favorable findings for selected outcomes, especially pain relief and shoulder rotational function. However, the available evidence was affected by heterogeneity, inconsistency, and imprecision across some treatment comparisons. More rigorously designed swimmer-specific randomized controlled trials are needed before firm treatment hierarchies can be established. Trial registration: The protocol for this systematic review is registered with PROSPERO (www.crd.york.ac.uk/PROSPERO; registration number: CRD42024498851). The first submission of PROSPERO was on January 15, 2024, and it was revised and updated on March 25, 2026.

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

Advancing DialNav through Automatic Embodied Dialog Augmentation

arXiv:2606.19948v1 Announce Type: new Abstract: For embodied agents capable of physical interaction, the capability to create and understand dialog is crucial to ensure both safety and effectiveness. While DialNav[han2025dialnav] provides a framework for holistic evaluation of the dialog–execution loop in photorealistic indoor navigation, its performance remains limited by a critical scarcity of training data (2K episodes). To address this, we propose an automatic generation pipeline, and construct the RAINbow dataset, a large-scale training dataset with 238K episodes for DialNav. Our pipeline converts existing VLN datasets into multi-turn dialog and creates cost-efficient and high-quality dataset. Then, we introduce two additional complementary advances to unlock the data's full potential: (1) Dual-Strategy Training, a navigation training scheme to align the navigation training with the dynamic dialog-navigation loop, and (2) a localization model that leverages VLN knowledge. By combining these complementary solutions, our model substantially outperforms the baseline in success rate on both Val Seen (58.24, +89\%) and Val Unseen (29.05, +100\%) splits, establishing a new state of the art.

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

MMDiff: Extending Diffusion Transformers for Multi-Modal Generation

Diffusion transformers have demonstrated remarkable generative capabilities, yet the rich perceptual representations computed across their denoising trajectory are discarded once the content is rendered. We present MMDiff, a framework that transforms a frozen diffusion transformer into a multi-modal generative system that jointly produces images alongside any combination of dense perceptual modalities using lightweight decoder heads. Our central finding is that perceptual information is temporally distributed along the denoising trajectory, and that multi-timestep feature fusion with spatially varying aggregation weights is essential, improving semantic segmentation results by up to 28.7% mIoU over single-timestep extraction. We further adopt concept-driven attention extraction for interpretable spatial guidance, and show that frozen diffusion features are competitive with and complementary to state-of-the-art encoders such as DINOv3. By training only lightweight decoder heads on a frozen backbone, we achieve strong performance in semantic segmentation, salient object detection, and depth estimation, and demonstrate that this framework enables effective synthetic data generation at scale.

12.
arXiv (quant-ph) 2026-06-16

3D Ising criticality with Platonic lattice superconducting qubits

arXiv:2606.16854v1 Announce Type: new Abstract: The three-dimensional (3D) Ising model is a foundational model in statistical physics and critical phenomena, yet its analytical intractability has long impeded the precise determination of universal critical exponents. While high-precision estimates have been obtained through classical numerical methods and conformal bootstrap techniques, a direct quantum simulation of the 3D Ising criticality remains challenging, requiring nontrivial connectivity, sufficient system size, and high spectral resolution. In this work, assisted by the state-operator correspondence of conformal field theory, we perform a digital quantum simulation of the 3D Ising critical exponents using a multiply-connected 9-qubit superconducting quantum processor with a Platonic lattice geometry. Employing an extended variational quantum eigensolver equipped with a phase-based loss function, we variationally prepare the low-energy eigenstates of the transverse-field Ising model on a cubic Platonic lattice encoded in an 8-qubit register. The four lowest eigenenergies are extracted via Fourier-transform analysis and high-precision numerical fitting, agreeing with the exact diagonalization values up to +/- 0.001. The resulting scaling dimension Delta_epsilon = 1.5850 and critical exponent nu = 0.7067 match well with theory.

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

Improving Lunar Topography with Deep Learning Schrödinger Bridges

Increasing the resolution of planetary topography models can enable a better understanding of surface processes and geomorphology; however, existing analytical super-resolution methods are expensive and difficult to apply at large scales. Generative models provide the tools to learn complex relationships within data and can be applied at scale due to hardware accelerators and parallelization. We present a diffusion-based Schrödinger Bridge (SB) generative modeling approach for lunar topography super-resolution, connecting the distribution of low-resolution topography to that of high-resolution topography, incorporating physically-constraining optical imagery. Our approach is inspired by existing Shape-from-Shading methods, which improve a priori low-resolution topography by using optical images at the target resolution. We train SBs on a novel dataset of rendered lunar topography, emulating optical imagery from the Lunar Reconnaissance Orbiter Narrow Angle Camera. The result is a flexible approach for topography super-resolution which can provide pixel-level uncertainties in the reconstruction.

14.
arXiv (CS.CL) 2026-06-19

Large Language Models Do Not Always Need Readable Language

Large language models (LLMs) are commonly prompted and interfaced with human-readable natural language, even when the intended reader is another model. This paper investigates whether semantic information can be encoded in compact, non-standard textual forms that sacrifice human readability while remaining recoverable by LLMs. We refer to this class of model-centric textual representations as BabelTele, approached here not as a fixed protocol but as an empirical probe into LLMs' capacity to generate and interpret such representations. Through readability diagnostics, model likelihood measures, human questionnaires, and downstream task evaluations, we find that BabelTele can substantially depart from ordinary natural language while preserving core semantics for instruction-tuned LLMs. As a task-agnostic representational paradigm, BabelTele demonstrates high information density, maintaining 99.5% semantic fidelity even when the text volume is condensed to 27.9% of its original length. We further evaluate its semantic robustness in cross-model transfer, agent memory, and multi-agent communication. Results suggest that BabelTele can reduce context overhead while generally maintaining reliable downstream performance, although its effectiveness depends on the compressor-reader pair and task setting. These findings indicate that human readability, natural-language typicality, and model-side semantic recoverability can be partially decoupled, opening a path toward model-native representations in future exploration of LLM systems.

15.
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.

16.
Nature (Science) 2026-06-17

A 98-qubit trapped-ion quantum computer with all-to-all connectivity

Quantum computers require both high-fidelity operations and large qubit numbers to surpass classical capabilities1. Trapped-ion platforms have demonstrated the highest gate fidelities of any modality2–6 but scaling to larger qubit numbers while preserving performance has remained a central challenge. We report on Quantinuum Helios, a 98-qubit trapped-ion quantum processor based on the quantum charge-coupled device (QCCD) architecture7. Helios features 137Ba+ hyperfine qubits8,9, all-to-all connectivity enabled by a rotatable ion storage ring connecting two quantum operation regions by a junction10,11, speed improvements from parallelized operations12 and a new software stack with real-time compilation of dynamic programs13. Averaged over all operational zones in the system, we achieve average infidelities of 2.5(1) × 10−5 for single-qubit (1Q) gates, 7.9(2) × 10−4 for two-qubit (2Q) gates and 3.3(5) × 10−4 for state preparation and measurement (SPAM), none of which are fundamentally limited and probably able to be improved. These component infidelities are predictive of system-level performance in both random Clifford circuits and random circuit sampling (RCS), the latter demonstrating that Helios operates well beyond the reach of classical simulation and establishes a new frontier of fidelity and complexity for quantum computers14. A new quantum computer, Quantinuum Helios, which is a 98-qubit trapped-ion quantum processor built on the QCCD architecture, demonstrates performance well beyond classical capabilities and provides a path for scaling up quantum computing.

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

FineVLA: Fine-Grained Instruction Alignment for Steerable Vision-Language-Action Policies

arXiv:2605.27284v2 Announce Type: replace-cross Abstract: Vision-Language-Action (VLA) models are increasingly expected to not only complete robot tasks, but also follow human instructions about how those tasks should be executed. However, existing robot datasets usually pair trajectories with coarse goal-level language, leaving execution-critical details such as active arm, approach direction, and contact region unspecified. This limits steerable policy learning and robotic video understanding. We introduce FineVLA, an open framework for action-aligned fine-grained VLA supervision. The framework includes: (1) a data construction tool that unifies 972,247 trajectories across 85K tasks from 10 open-source robot datasets and builds FineVLA-Data, a human-verified dataset of 47,159 fine-grained trajectories; (2) a held-out benchmark with 500 videos, 11,631 atomic facts, and 1,030 VQA questions; (3) a robotics-specialized VLM annotator for scalable fine-grained annotation; and (4) a steerable VLA policy trained with controlled mixtures of fine-grained and raw goal-level instructions. Our experiments yield three findings. First, fine-grained supervision does not sacrifice goal-level success: FG-only improves over Raw-only by +1.4 to +8.1 success-rate points across settings. Second, fine-grained and raw instructions are complementary, following a consistent inverted-U trend peaking at FG:Raw = 1:2 to 1:1. The best mixed setting reaches 86.8%/82.5% in RoboTwin simulation and 62.7/100 in real-world dual-arm manipulation (vs. 49.9 Raw-only). Third, fine-grained supervision improves steerable control: the largest real-world gains appear on pose (+23), color (+18), and approach direction (+18)–factors where goal-level instructions provide no guidance. Overall, fine-grained language should augment goal-level instructions: specifying how to execute alongside what to achieve. Project page: https://finevla.xlang.ai/

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

INI-VPINN: A Variational Physics-Informed Neural Network with Implicit Neumann and Interface Handling for Multi-Material Domains with Geometric Singularities

arXiv:2606.18032v1 Announce Type: cross Abstract: We propose a new weak-form Physics-Informed Neural Network approach (named INI-VPINN). INI-VPINN naturally incorporates Neumann boundary and interface conditions into the variational formulation. It removes the need for additional loss terms or multiple subdomain networks. This framework employs compact support weighting functions and integration by parts to implicitly impose flux and continuity constraints. In this way, it implicitly ensures physical consistency across material boundaries. The proposed method is tested on Poisson and Laplace problems with sharp interfaces and complex geometries. Results show that, compared with several other Physics Informed Neural Networks-based formulations, the INI-VPINN consistently achieves higher accuracy, smoother and faster convergence. The proposed framework provides a general approach for solving multimaterial problems with complex geometries and mixed Neumann-Dirichlet boundary conditions using neural networks. The implementation is publicly available in a GitHub repository.

19.
arXiv (quant-ph) 2026-06-12

Electric Field Distortions in Surface Ion Traps with Integrated Nanophotonics

arXiv:2503.20387v3 Announce Type: replace Abstract: The integration of photonic components into surface ion traps provides a scalable approach for trapped-ion quantum computing, sensing, and metrology, enabling compact systems with enhanced stability and precision. However, the introduction of optical apertures in the trap electrodes can distort the trapping electric field. This can lead to excess micromotion (EMM) and ion displacement which degrade the performance of quantum logic operations and optical clocks. In this work, we systematically investigate the electric field distortion in a surface ion trap with integrated waveguides and grating couplers using Finite Element Method (FEM) simulations. We analyze methods to reduce these distortions by exploiting symmetries and transparent conductive oxide materials.

20.
arXiv (CS.CL) 2026-06-15

Abstracting Cross-Domain Action Sequences into Interpretable Workflows

Sequential or time-stamped interaction logs provide objective records of digital application usage, yet their granularity and noise often obscure meaningful insights into people's work. Such insights are essential for improving digital products in ways grounded in real-world user interactions. Prior research has applied deep learning models to cluster user actions into high-level activities, but these approaches are highly sensitive to noise and struggle to generalize across applications. To address this limitation, we introduce WorkflowView, a framework that uses large language models (LLMs) to abstract low-level action sequences into high-level activities. We establish the effectiveness and generality of our approach across three distinct, challenging sequential tasks and diverse domains: (a) zero-shot task description reconstruction from browser logs (achieving high semantic similarity, $\mu_{sim} = 0.91$), (b) few-shot student dropout prediction using MOOC interaction logs (reaching weighted $F_1 = 0.90$ with only five few-shot examples), and (c) anonymized, privacy-preserving analysis of AI tool integration within document workflows in Microsoft Word. Our work demonstrates that LLM-based abstraction is a robust and efficient path forward for transforming low-level behavioral data into high-level, interpretable, and actionable insights. We also discuss practical considerations for deploying LLM-based inferences within logging infrastructures, including computational efficiency and user privacy.

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

Sustainable Metal-Organic Framework Water Harvesters in the Artificial Intelligence Era

arXiv:2605.29179v2 Announce Type: replace-cross Abstract: Metal-organic frameworks (MOFs) are excellent candidates for water harvesting due to their tunable pore environments, which can be precisely engineered to capture and release water in arid conditions. Integrating artificial intelligence (AI) into MOF discovery can further accelerate the design of high-performance sorbents by identifying structural features that enhance atmospheric water harvesting (AWH), stability, and cycling efficiency. In this Perspective, we examine key MOF design principles, including cooperative adsorption, operational relative humidity (RH), uptake capacity, hysteresis, and scalability. We highlight recent design advancements such as multivariate strategies and long-arm linker extension, and examine how these principles tune pore capacity and hydrophilicity, while preserving stability and crystallinity. Furthermore, we discuss how AI, large language models (LLMs), and data mining can accelerate the discovery process through predictive synthesis, inverse design, and elucidating synthesis-structure-property relationships for the next generation of MOF water harvesters.

22.
arXiv (CS.AI) 2026-06-17

Optimism Stabilizes Thompson Sampling for Adaptive Inference

arXiv:2602.06014v2 Announce Type: replace-cross Abstract: Thompson sampling (TS) is widely used for stochastic multi-armed bandits, yet its inferential properties under adaptive data collection are subtle. Classical asymptotic theory for sample means can fail because arm-specific sample sizes are random and coupled with the rewards through the action-selection rule. We study adaptive inference for Thompson sampling with Gaussian randomized indices in $K$-armed stochastic bandits with independent sub-Gaussian reward noises, and identify optimism as a key mechanism for restoring stability, meaning that each arm's pull count concentrates around a deterministic scale. This stability yields asymptotically valid Wald inference despite adaptive sampling. First, we prove that variance-inflated TS is stable for any $K \ge 2$, including the challenging regime where multiple arms are optimal, with asymptotically uniform allocation over optimal arms and sharp logarithmic pull-count asymptotics for suboptimal arms. This resolves the $K$-armed extension question raised by \citet{halder2025stable}, using new winner-map and Lyapunov-drift techniques to control allocation among multiple optimal arms. Second, we analyze an alternative optimistic modification that keeps the Gaussian index variance unchanged but adds an explicit mean bonus to the index center, and establish a similar stability conclusion. In summary, suitably implemented optimism stabilizes Thompson sampling and enables asymptotically valid Wald inference in multi-armed bandits, while incurring only a mild additional regret cost.

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

Graph Instance Landscapes: When Structural Similarity Does (Not) Reflect Shortest-Path Performance

arXiv:2606.18267v1 Announce Type: cross Abstract: Benchmarking shortest-path algorithms is commonly based on aggregate performance over heterogeneous graph sets, which limits insight into how different search paradigms react to instance structure. We adopt an instance-landscape view of graph benchmarking by embedding graphs into a low-cost structural feature space and clustering them into regions of similar structure. Three benchmark suites are studied: weighted Erdős–Rényi graphs, random geometric (wireless) graphs, and real-world road networks. We evaluate four representative shortest-path solvers spanning uninformed exact search (Dijkstra), bidirectional exact search (bidirectional Dijkstra), heuristic-guided exact search (A$^{*}$), and deque-based strategies (DEQ). Clustering robustness is analyzed under multiple feature-selection schemes, and runtime distributions are compared across landscape regions using non-parametric tests. While generator parameters induce stable structural regions, we find that feature-space similarity does not necessarily imply performance similarity: significant runtime shifts are frequently observed even within the same landscape region. A merged-suite analysis further shows that different benchmark families occupy largely disjoint regions. These results highlight both the potential and the limits of structural landscapes for the structure-aware benchmarking of shortest-path algorithms.

24.
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.

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

KG-SoftMAP: Soft Knowledge-Graph Priors for Bayesian Network Structure Learning from Sparse Discrete Data

arXiv:2606.10358v2 Announce Type: replace-cross Abstract: Learning Bayesian network (BN) structure from sparse discrete data is hard: when each instance records only a few variables, most variable pairs lack the joint observations needed for reliable scoring, and data-only methods recover little structure. However, imperfect domain knowledge, expressible as a weighted directed knowledge graph (KG), is often available. We propose KG-SoftMAP, which encodes such a KG as a finite-strength, confidence-weighted edge prior and maximizes a MAP objective combining the BDeu score with a logit-form prior; the KG may be expert-curated or LLM-extracted. On synthetic benchmarks with known DAGs, KG-SoftMAP reaches Directed-F1 (DF1) $0.19$–$0.32$ at observation rate $\rho=0.05$ and DF1 $0.44$–$0.97$ at $\rho\geq0.2$, while every data-only learner tested stays near zero under the same sparse masks. Recovery tracks KG quality: controlled corruption degrades it smoothly, a zero-signal KG yields DF1 $0.00$, and a blindly LLM-extracted KG with imperfect precision and recall still drives substantial recovery. On three real sparse educational datasets, the learned BN acts as a concept-level posterior model: on SAF it matches logistic regression (LR) within $0.03$ F1_FAIL while providing an inspectable concept graph, calibrated Fail probabilities, and tractable posterior queries from partial observations.