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

RoboNaldo: Accurate, Stable and Powerful Humanoid Soccer Shooting via Motion-Guided Curriculum Reinforcement Learning

arXiv:2606.11092v2 Announce Type: replace-cross Abstract: Elite humanoid soccer shooting requires whole-body stability, high-impulse whole-body interactions, and accuracy to targets. Motion tracking-driven reinforcement learning (RL) provides stability in whole-body movement coordination, but a fixed reference makes it hard to adapt to varied ball positions and strike timings; in contrast, task reward-driven RL struggles to explore and discover valid kicks from scratch. We therefore introduce RoboNaldo, a three-stage motion-guided curriculum RL framework for high-impulse humanoid interaction. A single human-kick reference is used as a scaffold and progressively shifts optimization towards shooting performance. The curriculum first learns a stable whole-body kicking prior, then adapts the kick to free-kick settings where the ball is stationary at random positions, and finally extends it to moving-ball shooting through a locomotion-command and kick-trigger interface. A high-level heuristic planner controls this interface during training, while alternative high-level controllers can drive the same low-level policy at inference. In simulation, RoboNaldo demonstrates free-kick shot error 48.6% lower and shoot velocity 2.96x than prior work baselines. In real world on a Unitree G1 with onboard perception, RoboNaldo attains 0.73 m and 0.86 m average target shooting error from 3 m away in free-kick and moving-ball cases, accordingly. And the post-contact ball velocity reaches 13.10 m/s, which is 59-71% of reported professional open-play shot speed. Project page: https://opendrivelab.com/RoboNaldo.

02.
arXiv (CS.CV) 2026-06-16

EcoBin: A Two-Stage Deep Convolutional Neural Network for Contamination-Aware Waste Classification

Waste classification models have become highly accurate at sorting waste, often exceeding 95% on benchmark datasets. However, these models fail to account for contamination in recyclable waste. We present EcoBin, a two-stage deep convolutional neural network that classifies household waste by its disposal pathway and that explicitly accounts for contamination. The first stage is a base waste classifier built on an EfficientNetV2-S backbone that assigns each of the thirty waste categories in our dataset to one of four disposal pathways. The second stage is a contamination classifier that inspects any item routed toward recycling and overrides the decision to garbage when contamination is detected. Because no public dataset of contaminated recyclables exists, we synthesize one by segmenting images of clean recyclable objects with a U2-Net model and compositing realistic contamination textures onto their surfaces. The first stage achieves 87.42% test accuracy and a 96.13% pathway-adjusted accuracy. Meanwhile, the contamination stage distinguishes clean from contaminated items with a 0.99 ROC-AUC. On a test set of contaminated recyclables, the complete pipeline routes 24 of 25 items correctly, compared with only 1 of 25 for the base classifier alone. A McNemar's test confirms that the improvement contributed by the contamination stage is statistically significant (p < 0.001).

03.
arXiv (CS.CL) 2026-06-12

Understanding helpfulness and harmless tension in reward models

Reward models are a key component of reinforcement learning from human feedback (RLHF), aligning language models toward both helpful and harmless behaviour. However, the internal mechanisms underlying these objectives and their conflicts remain poorly understood. We study alignment tension in reward models trained under helpfulness-only, harmlessness-only, and mixed-objective settings. We find that mixed-objective models often underperform single-objective models, indicating interference between objectives. Using activation-based methods, we identify neurons associated with each objective and study their functional roles via targeted ablations. We find that these neurons causally support their corresponding objectives while often negatively affecting the opposing one. We find that a substantial proportion of neurons are shared between helpfulness and harmlessness, and that these shared neurons exert a disproportionate influence on model behaviour, contributing to alignment tension. Additionally, our results provide insights and mechanistic interpretation into how alignment objectives are represented in reward models and why multi-objective alignment remains challenging, motivating future work on disentangled and controllable alignment methods.

04.
arXiv (math.PR) 2026-06-11

The Statistical Compass

arXiv:2606.11282v1 Announce Type: cross Abstract: This monograph develops probability and stochastic-process ideas as a translation language for statistics: from designed observations and data objects to targets, stability statements, inference, and use. The chapters move from motivating examples and randomization through probability measures, kernels, likelihoods, data objects, weak convergence, empirical fields, functional data, M- and Z-estimation, testing, local approximations, event-time processes, and prediction. Historical and biomedical examples are used to keep abstract objects tied to records, mechanisms, and decisions. The aim is to give readers a common grammar for classical probability, modern data structures, and statistical practice.

05.
arXiv (CS.AI) 2026-06-19

What Do Safety-Aligned LLMs Learn From Mixed Compliance Demonstrations?

arXiv:2606.20508v1 Announce Type: new Abstract: Prior work has shown that in-context demonstrations can jailbreak language models, but it remains unclear how models interpret different types of compliance demonstrations. We study this by mixing benign compliance demonstrations (non-harmful request, helpful response) with harmful compliance demonstrations (harmful request, helpful response) and testing three hypotheses about how demonstration composition drives harmful compliance. Across four models, we find that benign and harmful demonstrations are not interchangeable: benign demonstrations can either reduce or increase harmful compliance depending on the model. We further show that preference optimization is the critical training stage that prevents benign demonstrations from increasing harmful compliance, that demonstration ordering exhibits strong recency bias, and that models differ in how refusal interacts with in-context learning: some adopt demonstrated formatting even when refusing, while others override all in-context signals upon refusal. Taken together, this work moves beyond showing that demonstration-based jailbreaking works to characterizing how it works: what models extract from compliance demonstrations depends on demonstration content, ordering, and training methodology.

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

Low-Burden LLM-Based Preference Learning: Personalizing Assistive Robots from Natural Language Feedback for Users with Paralysis

arXiv:2604.01463v2 Announce Type: replace-cross Abstract: Physically Assistive Robots require personalized behaviors to ensure user safety and comfort. However, traditional preference learning methods, like exhaustive pairwise comparisons, cause substantial physical and cognitive fatigue for users with severe motor impairments. To solve this, we propose a low-burden, offline framework that translates unstructured natural language feedback directly into deterministic robotic control policies. To safely bridge the gap between ambiguous human speech and robotic code, our pipeline uses Large Language Models (LLMs) grounded in the Occupational Therapy Practice Framework. This clinical reasoning decodes subjective user reactions into explicit physical and psychological needs, which are then mapped into transparent decision trees. Before deployment, an automated "LLM-as-a-Judge" verifies the code's structural safety. We validated this system in a simulated meal preparation study with 10 adults with paralysis. Results show our natural language approach significantly reduces user workload compared to traditional baselines. Additionally, occupational therapists confirmed the generated policies are safe and accurately reflect user preferences.

07.
PLOS Computational Biology 2026-06-22

<i>HoloBio</i>: A holographic microscopy tool for quantitative biological analysis

作者:

by Waira Mona, Maria J. Gil-Herrera, Emanuel Mazo, Daniel Córdoba, Sofia Obando-Vasquez, Maria J. Lopera, Rene Restrepo, Carlos Trujillo, Ana Doblas, Raul Castaneda Holographic imaging in microscopy enables label-free quantitative information of biological specimens and has found applications across a wide range of biomedical studies, from cell morphology to particle dynamics; yet its widespread adoption is often limited by the lack of accessible and standardized analysis software. We present HoloBio, an open-source, Python-based graphical user interface developed to address this issue. This software offers two primary operational modes: a Real-Time mode that enables live processing of holograms at video frame rates, and an Offline mode designed for post-processing previously recorded holograms. HoloBio is compatible with holograms recorded using both lens-based and lensless systems, supporting off-axis architectures in telecentric and non-telecentric configurations, as well as slightly off-axis and in-line optical setups. The software incorporates tools for cell tracking, phase profiling, thickness estimation, and morphological analysis, including cell counting and object area quantification. HoloBio is designed to be accessible for users without coding expertise, offering a reproducible, high-throughput environment tailored for researchers in biology, biophotonics, and biomedical imaging.

08.
arXiv (math.PR) 2026-06-12

Diffusion approximations for interacting stochastic systems with reflection and control

arXiv:2601.05895v2 Announce Type: replace Abstract: We study diffusion approximations for a class of interacting stochastic systems with reflection and control. Motivated by interacting stochastic dynamics subject to feedback mechanisms and boundary constraints, we consider diffusion-scaled stochastic processes incorporating stochastic fluctuations, state-dependent interactions, and reflection. Under suitable assumptions, we establish convergence in distribution of the scaled processes to systems of interacting reflected stochastic differential equations of Ornstein-Uhlenbeck type. The limiting dynamics capture key features of constrained multi-agent systems, including mean-reverting behavior, interaction effects, and confinement within bounded domains through Skorokhod reflection. The analysis combines diffusion-scaling arguments, stability estimates, and continuity properties of the Skorokhod map to connect discrete stochastic systems with their reflected diffusion limits. To illustrate the framework, we present numerical examples motivated by crowd dynamics and neural population dynamics. The simulations demonstrate qualitative agreement between the finite stochastic systems and the corresponding reflected diffusion models and illustrate how diffusion approximations can provide tractable descriptions of interacting stochastic systems with constraints.

09.
arXiv (CS.CV) 2026-06-12

Measurement Plasticity: Sensor-Level Adaptation for Vision-Language Models

We propose Multi-View Physical-prompt (MVP) for Test-Time Adaptation (TTA), a forward-only framework that moves TTA from tokens to photons by treating the camera exposure triangle (i.e., ISO, shutter speed, and aperture) as physical prompts. At inference, MVP acquires selected multiple physical views using a source-affinity score, evaluates digitally augmented variants of each retained view and filters the lowest-entropy predictions, and aggregates predictions with hard voting. This selection-then-vote design is simple, calibration-friendly, and requires no gradients or model modifications. On ImageNet-ES and ImageNet-ES-Diverse, MVP outperforms digital-only TTA on both Auto-Exposure and a combination with conventional sensor control. MVP remains effective under reduced parameter candidates that lower capture latency, demonstrating its practicality.

10.
arXiv (CS.LG) 2026-06-12

Revisiting Neural Processes via Fourier Transform and Volterra Series

arXiv:2606.01172v2 Announce Type: replace Abstract: Modeling unknown latent functions from finite, irregularly sampled measurements is a recurring challenge across science and engineering. Neural processes (NPs), a family of probabilistic functional models, are promising solutions – especially when endowed with domain-specific symmetries like translation equivariance, which improve sample efficiency and generalization. Yet existing translation-equivariant NPs face two limitations: (i) they stack generic components with non-linearities, obscuring the induced function class and limiting interpretability; and (ii) convolutional designs rely on kernels with local receptive fields and require dense uniform input grids, while attention-based methods avoid these issues but scale quadratically with the number of observations. We address both with two contributions. First, using the Volterra expansion, we characterize continuous translation-equivariant operators as sums of higher-order convolutions, yielding analytical transparency while admitting efficient approximation by first-order convolutions. Second, we introduce set Fourier convolutions (SFConvs), a frequency-domain parameterization that operates directly on irregularly sampled points, achieves approximately global receptive fields, and scales linearly in the number of observations. Building on these ideas, we propose two conditional NPs (CNPs): SFConvCNPs, which stack SFConv blocks with non-linearities, and SFVConvCNPs, which integrate the Volterra formulation. Experiments on synthetic and real-world datasets demonstrate our methods' efficacy against state-of-the-art baselines.

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

Modality-Aware Feature Matching in Visual and Vision-Language Applications: A Comprehensive Survey

Feature matching is a cornerstone task in computer vision, essential for applications such as image retrieval, stereo matching, 3D reconstruction, and SLAM. This survey comprehensively reviews modality-based feature matching, exploring traditional handcrafted methods and emphasizing contemporary deep learning approaches across various modalities, including RGB images, depth images, 3D point clouds, LiDAR scans, medical images, and vision-language interactions. Traditional methods, leveraging detectors like Harris corners and descriptors such as SIFT and ORB, demonstrate robustness under moderate intra-modality variations but struggle with significant modality gaps. Contemporary deep learning-based methods, exemplified by detector-free strategies like CNN-based SuperPoint and transformer-based LoFTR, substantially improve robustness and adaptability across modalities. We highlight modality-aware advancements, such as geometric and depth-specific descriptors for depth images, sparse and dense learning methods for 3D point clouds, attention-enhanced neural networks for LiDAR scans, and specialized solutions like the MIND descriptor for complex medical image matching. Cross-modal applications, particularly in medical image registration and vision-language tasks, underscore the evolution of feature matching to handle increasingly diverse data interactions.

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

Machine-learning-based multipoint optimization of fluidic injection parameters for improving nozzle performance

arXiv:2409.12707v2 Announce Type: replace-cross Abstract: Fluidic injection offers a promising solution to improve the performance of the overexpanded single expansion ramp nozzles (SERNs) during vehicle acceleration. However, determining the injection parameters that yield the best overall performance across multiple nozzle operating conditions remains a challenge. The gradient-based optimization method requires gradients of injection parameters at each design point, which can lead to high computational costs when using computational fluid dynamics (CFD) simulations. This paper uses a pretrained neural network to replace CFD during optimization, enabling quick calculation of the nozzle flow field at multiple design points. Considering the physical characteristics of the nozzle flow field, a prior-based prediction strategy is adopted to enhance the model's accuracy. In addition, the neural network's back-propagation algorithm computes gradients quickly by running the computation only once, thereby greatly reducing gradient computation time compared to the finite difference method. As a test case, the average nozzle thrust coefficient of an SERN at seven design points is optimized, resulting in a 1.14\% improvement. The time cost is greatly reduced compared with traditional optimization methods, even when the time required to establish the training database is included.

13.
arXiv (CS.CV) 2026-06-12

EyeTheia: A Lightweight and Accessible Eye-Tracking Toolbox

We introduce EyeTheia, a lightweight and open deep learning pipeline for webcam-based gaze estimation, designed for browser-based experimental platforms and real-world cognitive and clinical research. EyeTheia enables real-time gaze tracking using only a standard laptop webcam, combining MediaPipe-based landmark extraction with a convolutional neural network inspired by iTracker and optional user-specific fine-tuning. We investigate two complementary strategies: adapting a model pretrained on mobile data and training the same architecture from scratch on a desktop-oriented dataset. Validation results on MPIIFaceGaze show comparable performance between both approaches prior to calibration, while lightweight user-specific fine-tuning consistently reduces gaze prediction error. We further evaluate EyeTheia in a realistic Dot-Probe task and compare it to the commercial webcam-based tracker SeeSo SDK. Results indicate strong agreement in left-right gaze allocation during stimulus presentation, despite higher temporal variability. Overall, EyeTheia provides a transparent and extensible solution for low-cost gaze tracking, suitable for scalable and reproducible experimental and clinical studies. The code, trained models, and experimental materials are publicly available.

14.
arXiv (CS.LG) 2026-06-16

A Bifurcation Theory Framework for Gradient Descent on the Edge of Stability

作者:

arXiv:2606.15551v1 Announce Type: new Abstract: The Edge of Stability (EoS) phenomenon, where gradient descent operates with sharpness exceeding the classical convergence threshold yet the loss decreases over long timescales, is ubiquitous in modern deep learning but remains poorly understood in realistic settings. Prior rigorous analyses have been largely confined to scalar or low-dimensional losses with specific structural forms. In this work, we develop a bifurcation theory framework for gradient descent on the edge of stability that applies directly to overparameterized neural networks. By decomposing the training dynamics into components normal and tangent to the manifold of minimizers, we show that stable EoS training arises from a flip bifurcation in the normal direction, governed by the sign of the first Lyapunov coefficient, while the tangent dynamics drift toward regions of decreasing sharpness. Under mild spectral and geometric assumptions on the loss landscape, we prove convergence to the minimizing manifold when training at the EoS threshold. As a corollary, we recover and unify prior results: we show that the product-stability condition of Gan (2026) is an instance of our framework.

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

Fine-tuning Multi-modal LLMs with ART: Art-based Reinforcement Training

There are two main Parameter-Efficient Fine-Tuning (PEFT) techniques for Large Language Models (LLMs). While Low-Rank Adaptation (LoRA) introduces additional weights between the LLM layers, Soft Prompting introduces additional fine-tuning-specific raw tokens to an LLM input. However, both require modification to the computational graphs of precompiled, preoptimized LLMs. As a result, neither is fully supported in high-throughput engines like vLLM. We propose fine-tuning with ART (Art-based Reinforcement Training). The method injects information into a frozen Multimodal Large Language Model (MLLM) by optimizing only its raw visual input, thus enabling the soft-token approach on pre-compiled computational graphs. It relies on backpropagation of gradients back into a plain pixel array and thus supports any fine-tuning objective. Moreover, the optimized visual input can be stylized as task-relevant computational artworks. The approach's effectiveness is confirmed for different sizes of a popular open Qwen architecture and for several textual benchmarks. Specifically, ART reaches accuracy competitive with LoRA across mathematics and structured-tool-use benchmarks.

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

MCompassRAG: Topic Metadata as a Semantic Compass for Paragraph-Level Retrieval

Retrieval-augmented generation (RAG) systems depend critically on how documents are chunked and searched. Fine-grained chunks can improve retrieval precision but expand the search space, increasing latency and cost; larger chunks reduce the number of candidates but make dense similarity less reliable, as the representation for each chunk mixes multiple topics and introduces more semantic noise. This trade-off becomes especially limiting in deep research tasks, where retrieval must be both fast and precise across large, heterogeneous corpora. We introduce MCompassRAG, a metadata-guided retrieval framework that uses topic-level signals as a semantic compass for selecting relevant evidence. Instead of relying only on cosine similarity between queries and noisy chunk embeddings, MCompassRAG enriches chunk representations with topic metadata in the same embedding space and trains a lightweight retriever through LLM-teacher distillation. At inference time, MCompassRAG performs topic-aware retrieval without additional LLM calls, improving both efficiency and evidence quality. Across six complex retrieval benchmarks, MCompassRAG improves information efficiency (IE) by 8.24% on average with over 5 times lower latency than the strongest efficient RAG baselines. Code is available on https://github.com/AmirAbaskohi/MCompassRAG.

17.
arXiv (CS.CV) 2026-06-19

Occ-VLM: Occupancy Grounded Vision Language Model for Indoor Scene Understanding

Recently, vision-language models (VLMs) have made significant progress in 3D scene understanding, driving advances in applications such as embodied intelligence and robotic vision. However, existing approaches typically either rely directly on explicit 3D inputs (e.g., point clouds or RGB-D sequences), or introduce an additional 3D geometry encoder to derive 3D-aware visual tokens from 2D images. Such designs structurally decouple 3D geometric perception from the rich 2D semantics learned via vision-language pre-training, hindering the development of a unified 3D vision-language representation. In this work, we propose Occ-VLM, a novel framework for 3D scene understanding that operates purely on posed RGB images and employs a single 2D vision encoder. Specifically, Occ-VLM reconstructs 3D scene occupancy as an auxiliary geometric prior, which is utilized to spatially associate foreground 2D tokens with 3D space. These tokens are then decoded by a Large Language Model (LLM) for unified scene understanding. Extensive experiments demonstrate that Occ-VLM achieves both accurate geometric perception and robust vision-language reasoning: it attains state-of-the-art performance on multi-view occupancy prediction, while performing on par with 3D-input VLMs on 3D Visual Question Answering (VQA) and 3D dense captioning benchmarks.

18.
arXiv (math.PR) 2026-06-12

Data-driven subsampling rates for diffusion parameter estimation of SDEs

arXiv:2606.13615v1 Announce Type: new Abstract: We study the problem of diffusion parameter estimation for stochastic differential equation (SDE) models in scenarios where data and model are compatible only on specific scales that have yet to be determined. We introduce a simple and efficient method for selecting suitable rates at which given time series data should be subsampled in order to ensure that the statistical structure of the subsampled data is consistent with the behavior of the SDE model on an infinitesimal scale. Our approach is based on analyzing the statistics of the lengths of monotonically increasing or decreasing segments in the subsampled data sequence, which we refer to as monotone runs. As an analytical foundation, we prove for a large class of SDEs with additive noise that the lengths of monotone runs at an infinitesimal scale are approximately geometrically distributed with success probability $1/2$. This universal characterization is employed to derive an automated method for selecting appropriate subsampling rates for given time series data that is directly applicable in real-world scenarios and does not rely on an asymptotic framework of multiscale diffusions. The approach is demonstrated using an application from industrial mathematics concerning surrogate models for fiber lay-down curves in production processes of nonwoven textiles.

19.
arXiv (CS.AI) 2026-06-17

PearlVLA: Progressive Embodied Action-Plan Refinement in Latent Space

arXiv:2606.17924v1 Announce Type: cross Abstract: Current Vision-Language-Action (VLA) models face a trade-off between efficient action generation and explicit deliberation. Directly decoding actions from vision-language backbone representations enables low-latency control, whereas explicit reasoning through textual chains, pixel-level subgoals, or action search can improve planning but incurs substantial latency and computational cost. We propose PearlVLA, a VLA framework that moves deliberation into the latent space of a vision-language model (VLM). PearlVLA separates VLM meta-query representations into a fixed visual grounding branch and an iterative latent plan branch. At each refinement round, a plan-conditioned world query probes a lightweight frozen latent world model for an action-free future observation latent, which is fed back to guide plan refinement. A future-guided RefineNet then applies scheduled residual updates to progressively refine a coarse semantic draft into a fine-grained latent action plan. The refined plan after K rounds is then decoded in parallel into an action chunk for low-latency execution. We further introduce Causal Refinement-Grouped Process-Reward RL to optimize the latent refinement process with rewards from longer-horizon imagined futures induced by latent plan edits. Empirical evaluations on the LIBERO benchmark demonstrate that PearlVLA achieves state-of-the-art performance among existing methods.

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

DTVEM-RE: A Hierarchical Random-Effects Extension of the Differential Time-Varying Effect Model for Person-Specific Multi-Lag Estimation in Intensive Longitudinal Data

arXiv:2606.14116v1 Announce Type: new Abstract: The Differential Time-Varying Effect Model (DTVEM) of Jacobson et al. (2019) is a popular tool for finding the best time lag in intensive longitudinal data, but it assumes everyone shares the same lag structure. The original authors named fixing this as future work, and it clashes with the premise of modern clinical research, which is that people differ. We present DTVEM-RE, an extension that lets each person have their own lag coefficients, with two versions of the confirmatory step: a discrete-time hierarchical Bayesian VAR in Stan, which pools across people and gives calibrated uncertainty, and a continuous-time per-person Ornstein-Uhlenbeck model in ctsem, which handles unevenly spaced beeps directly. We report four results. A simulation shows the Bayesian version recovers the between-person spread tau_a with bias below 0.01 and coverage of 90 to 93 percent. On the Fisher et al. (2017) EMA dataset (N=40), person-specific lag-1 effects vary by an order of magnitude across three mood items, the Bayesian and GAMM estimates agree closely (r=0.87 to 0.92), and DTVEM-RE gives the best one-step-ahead prediction among four discrete-time methods. A multi-lag version shows all nine tau_k values have credible intervals excluding zero, and the lag where people differ most changes across items, something lag-1-only methods like mlVAR cannot detect. Finally, the two versions agree almost exactly on person-specific lag-1 estimates (r >= 0.995), differing only as shrinkage predicts. DTVEM-RE is, to our knowledge, the first person-specific implementation of DTVEM-style lag detection, and it contains standard DTVEM as a special case.

21.
arXiv (CS.AI) 2026-06-16

Artificial Intelligence Index Report 2026

arXiv:2606.15708v1 Announce Type: new Abstract: Welcome to the ninth edition of the AI Index report. As AI continues to advance rapidly, the question becomes whether the systems built around it can keep up. Governance frameworks, evaluation methods, education systems, and the data infrastructure needed to track AI's impact are struggling to match the pace of the technology itself. That gap between what AI can do and how prepared we are to manage it runs through every chapter of this year's report. New in this edition, the report tracks how AI is being tested more ambitiously across reasoning, safety, and real-world task execution, and why those measurements are increasingly difficult to rely on. It also features new estimates of generative AI's economic value alongside emerging evidence of its labor market effects, an analytical framework on AI sovereignty, and a science chapter developed in collaboration with Schmidt Sciences. For the first time, the report features standalone chapters on AI in science and AI in medicine, reflecting AI's growing impact across these two domains.

22.
bioRxiv (Bioinfo) 2026-06-16

THEOBROMA: an aggregated open database of 1.13 million natural products with per-compound license auditing, three-tier classification, and stereochemistry-aware deduplication

Natural products remain one of the most productive sources of pharmacologically active compounds for drug discovery, yet the current open aggregator landscape attributes licenses at database rather than compound granularity, with consequences that have become tangible as the field grows. A recent relicensing event in one constituent source (the September 2024 transition of the Natural Products Atlas to CC BY-NC 4.0) demonstrates how database-level licensing propagates across an aggregate and motivates the per-compound audit framework presented here. The same peer cohort separately leaves classification provenance and stereoisomer-family relations coarser than either layer warrants. THEOBROMA, accessible at url{https://theobroma.l3s.uni-hannover.de}, integrates 1{,}133{,}004 natural products from 29 open sources under a per-compound license audit that resolves each compound's license tier across all attesting sources under a most-restrictive-wins rule, identifying 900{,}170 compounds (79.4%) under open-use licenses and exposing the per-source attestation chain and resolved tier through a dedicated audit endpoint and a query-time license filter. A three-tier classification stratifies 89.3% coverage into 35.1% curated, 43.9% high-confidence inferred, and 10.3% exploratory tiers, with 486{,}215 stereoisomer families preserved by full 27-character InChIKey deduplication and exposed via a dedicated texttt{/api/stereoisomers/} endpoint and a radial-family display. Per-compound license provenance is the primary differentiator. Classification stratification and stereoisomer-family exposure add finer-grained access to two related axes, supporting license-compatible virtual screening and isomer-specific bioactivity analysis at corpus scale. As an evolving open resource, THEOBROMA pairs continuous pipeline maintenance with interactive geographic, taxonomic, and chemical-space exploration.

23.
medRxiv (Medicine) 2026-06-10

A Three-Tier Operational Benchmark for Evaluating Large Language Models on Hospital Medication Safety

Objective. To introduce PsiBench, a clinically validated medication-safety benchmark for evaluating large language models (LLMs) against the standards used to certify hospital computerized provider order entry (CPOE) and electronic health record (EHR) systems, and a non-overlapping three-tier evaluation framework separating highest-stakes discrimination, the operational CDS regime, and category-correct alerting. Materials and Methods. PsiBench comprises 492 medication-safety scenarios across 11 safety categories, created by clinical pharmacology experts whose work underpins an annualized testing procedure used by more than 2,000 U.S. hospitals. The three-tier framework partitions the scenarios non-overlappingly: Discrimination (98 scenarios, 50 fatal vs 48 deception, near-balanced 51%/49%); Operational (394 scenarios, 261 serious unsafe plus 133 safe including 41 Excessive Alerts reclassified as operational negatives); and Attribution (311 alert-required scenarios). We evaluated 40 frontier LLMs from 10 providers over 3 runs per scenario at temperature 0.2 (or the provider default where temperature is not configurable), yielding 59,040 evaluations conducted April 21-23, 2026. Results. Headline binary performance on the full benchmark spans a wide range across the 40 models: F1 78.5%-92.3%, accuracy 65.4%-89.8%, sensitivity 81.4%-100.0%, specificity 6.1%-81.8%. Leading models by F1 (o4-mini 92.3%; o3 92.2%) pair high sensitivity with meaningful specificity; three models saturate sensitivity at 100% but fall below 25% specificity, indistinguishable from a naive always-alert classifier. The wide spread on a single headline metric motivates tier-specific analyses, developed in a separate clinical paper. Discussion and Conclusion. PsiBench and the three-tier framework operationalize a rigorous evaluation rubric for LLM medication safety, grounded in two decades of national hospital audit experience. The framework generalizes to any binary medication-safety classifier (rule-based, conventional ML, or LLM-driven), supporting tier-aware model selection and post-deployment surveillance.

24.
arXiv (CS.CL) 2026-06-12

InnoEval: On Research Idea Evaluation as a Knowledge-Grounded, Multi-Perspective Reasoning Problem

The rapid evolution of Large Language Models has catalyzed a surge in scientific idea production, yet this leap has not been accompanied by a matching advance in idea evaluation. The fundamental nature of scientific evaluation needs knowledgeable grounding, collective deliberation, and multi-criteria decision-making. However, existing idea evaluation methods often suffer from narrow knowledge horizons, flattened evaluation dimensions, and the inherent bias in LLM-as-a-Judge. To address these, we regard idea evaluation as a knowledge-grounded, multi-perspective reasoning problem and introduce InnoEval, a deep innovation evaluation framework designed to emulate human-level idea assessment. We apply a heterogeneous deep knowledge search engine that retrieves and grounds dynamic evidence from diverse online sources. We further achieve review consensus with an innovation review board containing reviewers with distinct academic backgrounds, enabling a multi-dimensional decoupled evaluation across multiple metrics. We construct comprehensive datasets derived from authoritative peer-reviewed submissions to benchmark InnoEval. Experiments demonstrate that InnoEval can consistently outperform baselines in point-wise, pair-wise, and group-wise evaluation tasks, exhibiting judgment patterns and consensus highly aligned with human experts.

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

Detecting Hallucinations for Large Language Model-based Knowledge Graph Reasoning

Knowledge graph (KG) reasoning infers new knowledge from existing facts and is widely applied in question answering, recommendation, and decision support. With the rapid development of large language models (LLMs), LLM-based KG reasoning frameworks have become increasingly popular by leveraging retrieved KG information. However, hallucinations in LLMs remain a critical issue. Even when relevant KG knowledge is incorporated, models may still generate incorrect outputs, leading to misinformation and unreliable decisions. Existing hallucination detection methods either focus on LLM internal states or verify consistency with retrieved contexts, but both overlook the structural information in KGs, resulting in suboptimal performance. To address this gap, we propose LUCID, the first halLUcination deteCtIon method for LLM-based knowleDge graph reasoning frameworks. LUCID jointly leverages LLM attention scores, KG semantics, and structural information. Specifically, it extracts node and edge features from attention scores and semantic similarities, and integrates them with KG structure using a graph neural network. We also construct manually annotated benchmark datasets for evaluation. Experiments on nine datasets show that LUCID achieves state of the art performance compared to 15 baselines.