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01.
arXiv (CS.CL) 2026-06-12

It Takes One to Bias Them All: Breaking Bad with One-Shot GRPO

Warning: This paper contains several toxic and offensive statements. Modern large language models (LLMs) are typically aligned through large-scale post-training to ensure fair and reliable behavior. In this work, we investigate how easily such guardrails can be broken by Group Relative Policy Optimization (GRPO). We show that one-shot GRPO training on a single biased example is sufficient to induce systematic bias, with stereotype-driven reasoning generalizing across attributes, categories, and benchmarks. We further find that models differ in their susceptibility based on the initial likelihood of producing biased outputs. Our results reveal a critical vulnerability in post-training: alignment can be overridden by a single example.

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

From Detection to Recovery: Operational Analysis on LLM Pre-training with 504 GPUs

arXiv:2605.09370v5 Announce Type: replace-cross Abstract: Large-scale AI training is fundamentally a distributed systems problem, where hardware failures are routine operating conditions rather than rare exceptions, yet public operational evidence from production training clusters remains limited. This report presents an empirical analysis of a 63-node NVIDIA B200 production cluster (504 GPUs), using 55 days of Prometheus time-series data and 73 days of operational logs covering 224 multi-node training sessions. The environment is cross-organizational: five parties (SKT, Upstage, Lablup, NVIDIA Korea, VAST Data) share a unified monitoring pipeline. This enabled joint diagnosis of a 60-node-scale storage I/O bottleneck absent in 2-4-node tests, a production-scale phenomenon no single team could isolate alone. We perform three quantitative analyses yielding four findings. First, over 751 Prometheus metrics and 10 XID-identified GPU failures, no single metric is consistently dominant across failure types, motivating multi-signal detection. Second, 523 checkpoint events trace the save/load path from GPU VRAM to the NFS server: restart loading reaches 21.5% of maximum read bandwidth (700 GB/s) and save bursts 16.0% of maximum write bandwidth (250 GB/s), with NFS/RPC queueing and transport-layer backlog rising together. Third, across 224 sessions over 73 days, node exclusions concentrate so the top 3 of 63 nodes account for over 50%. Fourth, auto-retry chain analysis shows a 33.3% success rate over 12 chains (73 attempts), 2.7x the 12.5% manual rate, with a median retry interval of 11 minutes (IQR 10-11). All analyses are grounded in production infrastructure providing session-level workload management, GPU-centric scheduling, and unified observability.

03.
arXiv (CS.AI) 2026-06-15

DIFF-ERO: A Conformance-Aware Loss for Deep Learning in Process Mining

arXiv:2606.14283v1 Announce Type: cross Abstract: Deep learning has driven many recent advances in process analytics, especially for predictive and prescriptive monitoring. However, standard objectives such as cross-entropy optimize local next-step likelihoods and only implicitly capture control-flow structure. As a result, models can achieve high token-level accuracy while permitting imprecise global behaviour. We introduce DIFF-ERO, a conformance-aware loss function for deep learning models on process data. DIFF-ERO is a differentiable formulation of entropy-based stochastic conformance that incorporates control-flow information during training. Our approach constructs batch-level stochastic transition matrices with soft edge memberships, allowing structural precision and recall signals to directly inform backpropagation. The loss is model-agnostic and can be applied whenever the final representation parametrizes stochastic transitions. We instantiate DIFF-ERO in transformer encoder-decoder pipelines for next-activity prediction and use it jointly with cross-entropy to analyse its theoretical components with respect to convergence. Across benchmarks comparing other loss functions and targets, DIFF-ERO shows improved predictive performance where structure matters most while maintaining parity elsewhere. At the same time, the learned stochastic automaton converges towards the structural ground truth, indicating that the network internalizes process model structure.

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

Aerial-ground LiDAR place recognition with patch-level self-supervised learning and expanded reciprocal re-ranking

LiDAR place recognition determines one's position on a prior point cloud map. The most studied ground-level LiDAR place recognition suffers from pre-visit requirements, incomplete coverage, and limited perspectives. Using pre-acquired, full-coverage Airborne Laser Scanning (ALS) data as an aerial prior map overcomes these drawbacks, making cross-view place recognition necessary and advantageous. However, aerial-ground LiDAR place recognition faces significant challenges, including the domain gap between aerial and ground point clouds, and false positives during initial retrieval. To address these challenges, we present a novel retrieval and re-ranking framework for aerial-ground LiDAR place recognition. Based on the priors that neighboring point cloud patches share similar semantics with anchor patch, our retrieval network introduces patch-level self-supervised learning modules at multiple scales and integrates with scene-level learning to improve global feature discriminativeness between aerial and ground point clouds. Furthermore, leveraging the structured spatial distribution of ALS point clouds, we introduce an Expanded Reciprocal (ER) re-ranking algorithm to exploit neighborhood information maximally and refine each feature based on neighbor features, which are then used to update the similarity matrix for final ranking. Extensive experiments demonstrate that our retrieval network outperforms existing state-of-the-art (SOTA) methods, achieving a 9.8\% improvement in average Recall@1 and a 3.2\% improvement in average Recall@1\% on the CS-Urban-Scenes, while also showing the best performance on the CS-Campus3D dataset. Additionally, our ER re-ranking algorithm further boosts the average Recall@1 by 4.9\% on CS-Campus3D and 10.2\% on CS-Urban-Scenes without additional training.

05.
medRxiv (Medicine) 2026-06-17

Performance of five risk stratification tools for paediatric pneumonia against WHO scores using data from the PediCAP trial in sub-Saharan Africa

Background Risk stratification tools for childhood pneumonia have been proposed to improve identification of children at highest risk of death, particularly in low-resource settings. However, their added value over the WHO Integrated Management of Childhood Illness (IMCI) criteria and danger signs remains uncertain. Methods We conducted a secondary analysis of a multi-country randomised controlled trial of children without HIV hospitalised with pneumonia in Mozambique, South Africa, Uganda, Zambia, and Zimbabwe. We evaluated the performance of five published risk scores alongside WHO IMCI severity classification and danger signs. Discrimination for (1) in-hospital mortality, (2) 28-day mortality, and (3) 28-day readmission or death was assessed using area under the receiver operating characteristic curve (AUC). Comparative performance and clinical utility were examined. Results Of the 1010 participants, 18 (1.8%) died in hospital, 22 (2.2%) died in hospital or in the 7 days post-discharge, and 63 (6.2%) died or were readmitted by day 28. Univariate case-fatality rates were highest for variables associated with malnutrition, convulsions, and hypoxaemia. All risk scores demonstrated moderate discrimination for in-hospital and in-hospital+7-day mortality (AUC range approximately 0.75-0.84), with no meaningful differences between models, and performed similarly to the WHO danger signs and IMCI severity classification. In contrast, all approaches performed poorly in predicting 28-day readmission or death (AUC approximately 0.54-0.58). No risk score consistently outperformed simple clinical criteria. Conclusions In this multi-country dataset, we found no evidence that published paediatric pneumonia risk scores meaningfully outperform WHO IMCI-based clinical assessment for predicting mortality. The relatively small number of mortality events limits precision, and modest differences cannot be excluded. These findings suggest that, in low-resource settings, strengthening implementation of existing WHO clinical criteria may be more effective than adopting more complex prediction tools.

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

OmniTraffic: A Controllable Generation Pipeline and Benchmark for Spatio-Temporal Traffic Reasoning

Traffic scene understanding requires models to reason beyond object recognition, including lane topology, multi-view geometry, temporal evolution, and signal-phase semantics. However, existing traffic-oriented multimodal benchmarks largely emphasize passive visual recognition or isolated video understanding, offering limited support for evaluating structure-aware traffic reasoning under controlled conditions. We introduce OmniTraffic, a controllable generation pipeline and benchmark for spatio-temporal traffic reasoning. Built around 12 real-world intersections reconstructed into editable 3D traffic environments and complemented by surveillance footage from two countries, OmniTraffic supports both controlled and natural-condition evaluation. It defines a three-level task hierarchy spanning scene perception, multi-view and temporal reasoning, and decision support. Using structured traffic metadata, OmniTraffic generates synchronized multi-view VQA samples covering vehicle states, lane functions, view–BEV correspondence, temporal dynamics, and signal-phase analysis, resulting in 8M VQA samples and a 3K human-verified test set. Evaluation of eleven frontier MLLMs reveals a large human–model gap, with the most pronounced failures in topology-grounded and spatio-temporal reasoning tasks. Fine-tuning a lightweight MLLM on simulated OmniTraffic data further improves performance on real-world traffic scenes, demonstrating the value of simulation-generated supervision for traffic-specific multimodal reasoning. Beyond a fixed dataset, OmniTraffic provides an extensible pipeline with configurable intersections, camera views, traffic demands, signal phases, visual conditions, and rare events.

07.
arXiv (CS.LG) 2026-06-16

CADO: From Imitation to Cost Minimization for Heatmap-based Solvers in Combinatorial Optimization

arXiv:2602.08210v2 Announce Type: replace Abstract: Heatmap-based solvers have emerged as a promising paradigm for Combinatorial Optimization (CO). However, we argue that the dominant Supervised Learning (SL) training paradigm suffers from a fundamental objective mismatch: minimizing imitation loss (e.g., cross-entropy) does not guarantee solution cost minimization. We dissect this mismatch into two deficiencies: Decoder-Blindness (being oblivious to the non-differentiable decoding process) and Cost-Blindness (prioritizing structural imitation over solution quality). We empirically demonstrate that these intrinsic flaws impose a hard performance ceiling. To overcome this limitation, we propose CADO (Cost-Aware Diffusion models for Optimization), a streamlined Reinforcement Learning fine-tuning framework that formulates the diffusion denoising process as an MDP to directly optimize the post-decoded solution cost. We introduce Label-Centered Reward, which repurposes ground-truth labels as unbiased baselines rather than imitation targets, and Hybrid Fine-Tuning for parameter-efficient adaptation. CADO achieves state-of-the-art performance across diverse benchmarks, validating that objective alignment is essential for unlocking the full potential of heatmap-based solvers.

08.
arXiv (CS.AI) 2026-06-15

VikingMem: A Memory Base Management System for Stateful LLM-based Applications

arXiv:2605.29640v3 Announce Type: replace Abstract: Large Language Models have revolutionized interactive applications; however, their finite context windows pose a critical data management challenge for maintaining stateful, long-term interactions. Existing memory approaches often rely on simplistic extraction methods that lead to incomplete memories or use rigid, single-purpose memory extraction prompts tailored to a single use case, such as chatbots. Consequently, they lack generalizability and perform poorly across diverse downstream tasks. To bridge this gap, we introduce the Memory Base, a novel data management paradigm for managing the persistent state of long-term interactions. It is characterized by three core principles: selective extraction of high-value memories from raw information streams; inherent statefulness and evolution, where memory content is progressively summarized, corrected, and temporally weighted to prioritize recent interactions; and a generalizable abstraction paradigm designed for robust transferability across diverse applications, including education, recommendation, and agent memory. Building on this foundation, we present VikingMem, an end-to-end Memory Base Management System implemented on the VikingDB vector engine. VikingMem materializes this paradigm through interconnected event and entity abstractions. It features event-centric memory extraction to selectively handle complex information streams, while entities are dynamically updated by events to achieve stateful evolution. Using temporal compression via a topic-wise timeline and time-weighted recall, the system progressively produces high-level summary memories, prioritizes recent items, and compresses and fades older ones. Extensive evaluations on long-term memory benchmarks demonstrate that VikingMem outperformes baselines by up to 30% in memory retrieval effectiveness while maintaining the low latency essential for interactive applications.

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

Context-Aware Feature-Fusion for Co-occurring Object Detection in Autonomous Driving

Object detection in autonomous driving requires precise localization and an inherent understanding of the relational context between co-occurring objects. In extremely complex heterogeneous environments rare classes, small-scale objects, and frequently appearing objects are difficult for standard object detection frameworks to handle. In this paper, we propose a novel framework called Context-Centric Feature Fusion (CCFF), which utilizes two attention-based modules, Local Context Fusion Module (LCFM) uses the RoI-to-RoI self-attention mechanism to resolve spatial interactions, mainly considering small and partially obscured objects, while Global Context Attention Module (GCAM) converts the co-occurrence of objects priors by pooling top-K RoI features into a global context attention token, avoiding the computational overhead of pixel-level global pooling. This fusion of local and object-centric global features yields contextualized embeddings that enhance classification results and co-occurring objects detection. Our method is evaluated on two datasets, Cityscapes and BDD100K which demonstrate significant improvement on relational consistency, achieving a Category-level Consistency Strategy (CCS) of 0.973 and 0.969, respectively. Furthermore, our approach produces substantial gains in small object detection (AP_S: 14.1%) and successfully recovers rare classes such as "Train" that are typically lost in large distributions. Our efficiency report shows that the framework processes images in real time with a 0.2 FPS overhead. The code is available at https://github.com/BinayKSingh/CCFF.

10.
arXiv (quant-ph) 2026-06-17

Tunneling Dynamics and Time Delay in Electron Transport through Time-Dependent Barriers with Finite-Bandwidth Reservoirs

arXiv:2507.20649v2 Announce Type: replace-cross Abstract: We study a model system consisting of a tunneling barrier driven by an external harmonic field and coupled to two leads with finite bandwidth. Avoiding Floquet expansions, we derive simple expressions for the time-dependent tunneling current in the adiabatic regime. Our approach relates the barrier modulation to a measurable time delay in the steady-state periodic current. It provides a physically consistent definition of the tunneling time inside the barrier by subtracting the time delay associated with the leads from the total time delay. We find that the tunneling time always vanishes for wide/high barriers. Remarkably, the time delay persists even when the barrier becomes static, i.e., in the limit where the modulation frequency vanishes. This indicates that the time delay obtained through the introduction of an external periodic perturbation actually reflects an intrinsic property of the tunneling dynamics, rather than an effect of the external drive or of a particular system. We apply our results to the analysis of tunneling times in optical experiments and find good agreement with the experimental data.

11.
arXiv (CS.CL) 2026-06-17

ALAS: An Automatic Latent Alignment Score for Audio Language Models

Large Language Models (LLMs) are extended into Speech-LLMs, and the quality of the audio–text alignment they learn affects most downstream Spoken Language Understanding (SLU) behavior. Yet despite a growth of fusion strategies, there is no standard way to measure how well a Speech-LLM internally binds audio frames to text tokens. We introduce ALAS (Automatic Latent Alignment Score), a model and task-agnostic metric that probes the LLM's per-layer hidden states, scoring the cross-modal cosine similarity between audio and text representations against a Whisper-derived reference. ALAS needs only a frozen forward pass and an off-the-shelf ASR reference, with no training or fitted classifier, and is calibrated to an interpretable uniform baseline comparable across tasks. Applying ALAS to four open-source Speech-LLMs (AF3, Qwen2-Audio, Qwen-Omni, SALMONN) across emotion recognition (IEMOCAP), open-ended SQA (LibriSQA), and multi-choice audio understanding (MMAU-speech), we find that the depth and strength of alignment reflect each model's audio-encoder design and the acoustic-versus-semantic demands of the task, and that ALAS tracks but does not duplicate task accuracy, exposing models that score well without genuinely grounding in the audio. We release ALAS as an open-source library so that practitioners can probe their own Speech-LLMs or try it on new tasks.

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

Hybrid Iterative Neural Low-Regularity Integrator for Nonlinear Dispersive Equations

arXiv:2605.04853v2 Announce Type: replace Abstract: We propose HIN-LRI, a hybrid framework that augments a classical numerical solver with a neural operator trained to correct the solver's structured truncation error. A base low-regularity integrator provides a consistent first-order approximation to nonlinear dispersive PDEs, while a lightweight neural network, operating on a low-dimensional latent manifold, learns the residual defect that analytical methods cannot close. An explicit time-step scaling on the neural correction ensures that its Lipschitz contribution remains $\mathcal{O}(\tau)$, yielding a Gronwall stability factor bounded uniformly in the step size and independent of the spatial resolution. The network is trained end-to-end through a solver-in-the-loop objective that unrolls the full iteration and penalises trajectory error in a Bourgain-type norm, aligning learning with multi-step solver dynamics rather than isolated one-step targets. Under stated assumptions, the global error satisfies $C(\varepsilon_{net}+\delta)\,\tau^\gamma\ln(1/\tau)$, where $\varepsilon_{net}$ measures the network approximation quality and $\delta$ the training shortfall. Experiments on three dispersive benchmarks with rough data show that HIN-LRI improves accuracy over analytical integrators, splitting methods, and neural PDE surrogates, with stable spatial refinement, effective out-of-distribution transfer, and modest online overhead.

13.
arXiv (CS.LG) 2026-06-11

Range-Aware Bayesian Optimization for Discovering Diverse Designs within Target Property Windows

arXiv:2606.11574v1 Announce Type: new Abstract: In many materials and product design problems, desirable candidates exhibit properties that fall within an acceptable range rather than achieve a single optimum. Recovering multiple, distinct solutions that satisfy such specifications is also practically valuable, as some candidates may be preferred for reasons of cost, processability, or robustness that are difficult to encode directly in an objective function. Here, we develop a range-aware Bayesian optimization (BO) framework in which the acquisition function directly scores the posterior probability that a candidate satisfies a target range. The framework naturally extends to parallel pursuit of multiple distinct specifications over a shared candidate space. Across benchmark tasks, range-aware acquisition consistently recovers larger and more diverse sets of valid designs than standard BO baselines and recent goal-seeking methods. Its utility is further demonstrated in two practically motivated design case studies involving optimizing reaction conditions for polymer synthesis and sequence-defined oligomer discovery for prescribed optical absorption bands, supported by quantum chemical calculations. These results suggest that range-aware BO can provide a practical and sample-efficient foundation for specification-driven design, particularly when design flexibility and solution diversity are important considerations.

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

The Bilateral Efficiency of Ethernet: Recalibrating Metcalfe and Boggs After Fifty Years

作者:

arXiv:2603.19406v2 Announce Type: replace-cross Abstract: In July 1976, Metcalfe and Boggs published their foundational paper on Ethernet in Communications of the ACM. Their efficiency model – E = (P/C)/(P/C + W*T) – measures the fraction of Ether time carrying good forward packets under contention. For fifty years this model has framed how the community thinks about Ethernet performance. We argue it is silent on the question that matters for modern intra-rack interconnect: bilateral transaction efficiency – the fraction of link time that produces committed agreements between sender and receiver. Metcalfe and Boggs themselves planted the seed in their EFTP "end-dally" protocol (Section 7.2.2), and the deeper anchor is older still: Abramson's Alohanet carried positive acknowledgments at the link layer – a bilateral mechanism Metcalfe consciously removed in 1973 to obtain Ethernet's simple, ACK-free packet format. The result is a fifty-year bilateral zigzag: Aloha (bilateral) to Ethernet (unilateral) to the EFTP end-dally (bilateral) to TCP (unilateral-with-bilateral-above). We formalize bilateral efficiency, connect it to the back-to-back Shannon channel with Perfect Information Feedback, and – scoping the claim explicitly to intra-rack distances of one meter or less – describe how the Open Aethernet link recovers mutual knowledge at the link layer. The correction to Table 1 is not a different set of numbers. It is a different question.

15.
arXiv (CS.LG) 2026-06-18

TS-Fault: Benchmarking Time Series Forecasters Against Structural Faults

arXiv:2606.18539v1 Announce Type: new Abstract: Time series forecasting (TSF) underpins consequential decisions in energy, transportation, finance, and healthcare, yet TSF models are almost universally ranked by a single number (e.g., average error) on clean held-out data, under the implicit assumption that it predicts deployed reliability. However, real faults are not i.i.d noise but structured events with temporal shape, broken cross-variable dependencies, regime change coupled with missingness, and causal propagation across a sensing pipeline. Treating TSF robustness as a data-quality problem, we present TS-Fault, a benchmark that evaluates forecasting models under explicit, parameterized fault scenarios with controllable semantic difficulty. TS-Fault organizes recurring failures into four modes along two orthogonal axes (observation- vs mechanism-level; univariate vs multivariate) and injects each fault into the most prediction-critical window via a unified importance score. This design enables robustness to be tested against the structures models actually rely on, rather than reduced to generic noise sensitivity. We evaluate 21 models across 6 datasets, 4 modes, and 5 difficulty levels under a paired clean/corrupt protocol. The results reveal three findings that contradict common leaderboard intuition: (i) clean-data accuracy anti-correlates with robustness; (ii) clean rankings are preserved under observation-level faults but reshuffled under mechanism-level faults; and (iii) all catastrophic failures occur under mechanism-level faults, with foundation models achieving the highest clean-data accuracy yet exhibiting the greatest fragility. The code is publicly available at https://github.com/Ray-zyy/TS-Fault.

16.
arXiv (CS.CL) 2026-06-11

3-Key-Input: Exploring the Theoretical Minimum Keys for Text Entry

作者:

How far can we reduce the number of physical keys if we endow an ambiguous keyboard with modern language models? Fewer keys increase hardware design freedom in constrained settings such as assistive devices and mobile form factors. This paper systematically evaluates text entry systems using 2-5 physical keys combined with language-model-based disambiguation. On a 300-sentence English corpus (100 sentences each for Business / Conversational / Technical), we compare key counts (2-5), letter-to-key mappings (layout-based / frequency-based / intentionally worst-case), and decoders (Trie-only, GPT-2 beam search, GPT-4o selection). We find that 3 keys + GPT-4o achieves character error rate (CER) 9.46% and word error rate (WER) 12.20%, reducing CER by 59% relative to 2 keys (CER 23.3%). At 3 keys, the key-stream entropy is 1.54 bits/char; while increasing to 5 keys improves accuracy (CER 5.4%), the marginal gains diminish. Mapping choice has a small impact under standard designs ({\Delta}CER < 0.5 pp), and even an intentionally worst mapping degrades CER by only +0.5 pp, whereas Technical sentences yield roughly twice the error rate of Business. These results suggest that, in our evaluated offline setting under a strong LM prior, 3 keys are a practical minimum for general English.

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

Maximin Relative Improvement: Fair Learning as a Bargaining Problem

arXiv:2602.04155v2 Announce Type: replace-cross Abstract: When deploying a single predictor across multiple subpopulations, we propose a fundamentally different approach: interpreting group fairness as a bargaining problem among subpopulations. This game-theoretic perspective reveals that existing robust optimization methods such as minimizing worst-group loss or regret correspond to classical bargaining solutions and embody different fairness principles. We propose relative improvement, the ratio of actual risk reduction to potential reduction from a baseline predictor, which recovers the Kalai-Smorodinsky solution. Unlike absolute-scale methods that may not be comparable when groups have different potential predictability, relative improvement provides axiomatic justification including scale invariance and individual monotonicity. We establish finite-sample convergence guarantees under mild conditions.

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

Amortized Probabilistic Retrieval of Atmospheric CO2 from OCO-2 Spectra Using Deep Learning with Laplace Approximations and Normalizing Flows

arXiv:2606.17413v1 Announce Type: new Abstract: Space-based monitoring of atmospheric carbon dioxide (CO2) is essential for constraining the global carbon budget. NASA's Orbiting Carbon Observatory-2 (OCO-2) estimates column-averaged dry-air mole fractions of CO2 (XCO2) using high-resolution spectra. However, current operational retrieval algorithms are computationally expensive and do not properly quantify uncertainties. We present a novel deep learning framework that addresses these challenges. Due to the difficulties of ground-truth data for real satellite observations, we develop and validate our approach using a high-fidelity simulation dataset. This dataset, created to support OCO-2 uncertainty quantification (UQ), incorporates realistic forward model errors. Our architecture encodes spectral bands using a multi-branch neural network and estimates posteriors of the full CO2 column or desired summaries thereof using two scalable UQ methods: Laplace approximations and normalizing flows. Our approach has five key advantages relative to operational "full-physics" solvers: (1) Amortization: Inference is orders of magnitude faster, enabling real-time processing of massive data streams; (2) Model error robustness: By training on simulations that explicitly include model discrepancies, our method accounts for systematic errors often neglected by standard inversions; (3) Point estimate accuracy: We achieve superior predictive accuracy compared to baseline methods; (4) Improved UQ: The probabilistic outputs yield better-calibrated uncertainty estimates; and (5) Non-Gaussian posteriors: When utilizing normalizing flows, our framework successfully models complex, asymmetric posterior distributions, overcoming the limitations of the Gaussian assumption. These results suggest that simulation-based deep learning is a viable path toward next-generation operational processing systems.

19.
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.

20.
arXiv (CS.AI) 2026-06-11

GEAR-VLA: Learning Geometry-Aware Action Representations for Generalizable Robotic Manipulation

arXiv:2606.08530v2 Announce Type: replace-cross Abstract: Vision-Language-Action (VLA) models achieve strong benchmark performance but still struggle in real-world deployment with unseen objects, background shifts, and different robot embodiments. We argue that this stems from the lack of a unified geometry-aware manipulation representation, leaving existing VLAs vulnerable to low-level trajectory supervision, misaligned 3D features, and embodiment differences. To address this, we propose GEAR-VLA, a VLA framework for learning unified geometry-aware action representations for generalizable robotic manipulation. GEAR-VLA adopts coarse-to-fine action learning, where multi-source embodied pretraining equips the VLM with embodied reasoning and discrete action understanding before latent action tokens connect action semantics to a gradient-decoupled DiT continuous action expert. It further performs semantic-aligned 3D integration by aligning a trainable 3D spatial backbone with the VLA representation while freezing the original VLM-aligned visual pathway. To share this representation across robots, GEAR-VLA uses embodiment canonicalization, where embodiment-aware states and embodiment-invariant actions confine robot differences to the low-level interface. Extensive simulation and real-world experiments demonstrate strong generalization: GEAR-VLA achieves state-of-the-art performance on LIBERO, zero-shot LIBERO-Plus, and RoboTwin 2.0, reaches 85.9% success on AgileX and 81.0% on the pretraining-unseen LDT-01 embodiment, and obtains 90.1% success on a 6,360-trial universal grasping benchmark with 212 unseen objects. Code and models will be released at https://github.com/babynabeauty/GEAR-VLA.

21.
arXiv (CS.AI) 2026-06-18

An In-depth Study of LLM Contributions to the Bin Packing Problem

arXiv:2510.27353v2 Announce Type: replace Abstract: Recent studies have suggested that Large Language Models (LLMs) could provide interesting ideas contributing to mathematical discovery. This claim was motivated by reports that LLM-based genetic algorithms produced heuristics offering new insights into the online bin packing problem under uniform and Weibull distributions. In this work, we reassess this claim through a detailed analysis of the heuristics produced by LLMs, examining both their behavior and interpretability. Despite being human-readable, these heuristics remain largely opaque even to domain experts. Building on this analysis, we propose a new class of algorithms tailored to these specific bin packing instances. The derived algorithms are significantly simpler, more efficient, more interpretable, and more generalizable, suggesting that the considered instances are themselves relatively simple. We then discuss the limitations of the claim regarding LLMs' contribution to this problem, which appears to rest on the mistaken assumption that the instances had previously been studied. Our findings instead emphasize the need for rigorous validation and contextualization when assessing the scientific value of LLM-generated outputs.

22.
arXiv (CS.LG) 2026-06-15

Curvature-Guided Geometric Representation for Protein-Ligand Binding Affinity Prediction

arXiv:2606.14159v1 Announce Type: new Abstract: Protein-ligand binding affinity (PLA) prediction is critical in drug discovery. Despite the notable advancements in machine learning-based approaches, existing methods struggle to jointly characterize local geometric organization and globally coordinated cross-molecular interactions, limiting their ability to model complex binding mechanisms. Here, we propose RicciBind, a geometric representation framework that integrates curvature-guided hierarchical structure learning with optimal transport (OT)-based cross-domain alignment to model molecular interactions. Specifically, RicciBind leverages Ricci curvature to capture local interaction tightness within molecular structures, enhancing structural awareness and organizing atomic interactions into curvature-aware hierarchical representations. An OT-based cluster matching mechanism then aligns protein and ligand clusters across heterogeneous domains under geometric constraints, enabling globally consistent correspondences and revealing higher-order interaction patterns beyond local neighborhoods. By coupling curvature-guided structure encoding with OT-driven cross-domain alignment, RicciBind effectively models complex interaction semantics and substantially improves both the accuracy and interpretability of binding affinity prediction. Extensive experiments demonstrate that RicciBind achieved superior predictive performance and generalization across PLA benchmarks and virtual screening tasks. Ablation studies further confirmed the essential role of Ricci curvature in enhancing molecular interaction representations.

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

ToolChain-CRC: Conformal Risk Control for Agentic AI Under Retrieval and Tool-Use Drift

arXiv:2606.18467v1 Announce Type: cross Abstract: Modern AI agents retrieve documents, call tools, check intermediate information, and then produce a final answer or action. This creates a risk-control problem that is not visible from the final answer alone. A final response may look acceptable even when the retrieval was weak, a tool output was wrong, or an earlier step was unsupported. We propose ToolChain-CRC, a conformal risk-control method for retrieval-augmented and tool-using agents under drift. The method treats each agent run as a full trajectory of actions, observations, and final output. It builds step-level risk scores, combines them into a trajectory risk score, calibrates an accept-or-intervene rule, and adds an anytime alarm that can stop risky runs before the final answer. We prove trajectory-level risk control under exchangeable calibration runs, give a drift-aware extension with auditable constants, and prove an anytime escalation rule through a supermartingale construction. Experiments cover synthetic tool-chain drift, RAG/tool-use stress tests, public SQuAD-derived retrieval tasks, an API-free agentic QA case study, ablations, target-risk sensitivity checks, 20-seed robustness checks, a drift-margin audit, and a live RAG/tool-use agent benchmark. Across these settings, final-answer-only calibration can miss retrieval and tool failures, while trajectory-level calibration keeps accepted-trajectory risk below the target.

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

EvalStop: Using World Feedback to Detect and Correct Reward Overoptimization in Multi-Tenant RLHF Platforms

arXiv:2606.04145v2 Announce Type: replace-cross Abstract: Cloud LLM fine-tuning platforms increasingly serve RLHF workloads, where a learned reward model is optimized as a proxy for human quality. As Gao et al. (2023) showed, this proxy diverges from world feedback (downstream eval metrics) under sustained optimization pressure, a phenomenon known as reward overoptimization. Existing platform schedulers ignore this divergence: non-clairvoyant schedulers optimize JCT without any quality signal, SLAQ-style quality-aware schedulers use training loss (a weaker proxy that drops monotonically through hacking), and classical per-job early stopping requires human monitoring and does not free shared GPUs. We propose EvalStop, a composable scheduling primitive that terminates jobs on k consecutive eval-score declines, releases GPUs, preserves the best checkpoint, and delegates to any base scheduler. We frame scheduler-level early stopping as a detection problem and evaluate it in a discrete-event simulator whose RLHF workload mixes reward-hacking and structurally healthy runs, with ground-truth labels hidden from schedulers. On RLHF-heavy workloads (80% RLHF, 64 GPUs), EvalStop achieves precision 98% / recall 99% / FPR 1.5% while improving JCT by 9% and cutting wasted compute by 22% over SRTF-Est (p

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arXiv (CS.CL) 2026-06-16

Islamic Large Language Models: From Knowledge Acquisition to Trustworthy and Hallucination-Resistant AI

Large language models (LLMs) are increasingly used for knowledge-intensive question answering, including religious and legal questions. Islamic knowledge is a particularly demanding setting: answers are expected to be grounded in authoritative sources, citations must be exact, Arabic varieties differ substantially from the language of classical sources, and legitimate jurisprudential disagreement must be represented rather than collapsed into a single answer. This survey reviews the emerging field of Islamic LLMs and trustworthy Islamic AI. We organize the literature around Arabic NLP and Arabic-centric LLMs, Islamic NLP resources, Qur'anic question answering, Islamic knowledge benchmarks, retrieval-augmented generation, Islamic legal reasoning, inheritance reasoning, hallucination evaluation, and trustworthiness. We argue that fluency in Arabic is not sufficient for Islamic AI. Reliable systems require curated sources, retrieval and verification modules, citation-aware generation, madhhab-aware reasoning, human expert evaluation, and benchmarks that measure not only answer accuracy but also faithfulness, source validity, and reasoning quality. The survey concludes with a research agenda for hallucination-resistant Islamic AI systems.