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

Resource-Aware LLM Reasoning for Mobile Edge General Intelligence

arXiv:2509.23248v3 Announce Type: replace Abstract: The rapid advancement of large language models (LLMs) has enabled an emergence of agentic artificial intelligence (AI) with powerful reasoning and autonomous decision-making capabilities. This integration with edge computing has led to the development of Mobile Edge General Intelligence (MEGI), which brings real-time, privacy-preserving reasoning to the network edge. However, deploying LLM-based agentic AI reasoning in MEGI environments poses significant challenges due to the high computational demands of reasoning and the limited resources of edge devices. To address these challenges, we propose a joint optimization framework for efficient LLM reasoning deployment in MEGI. First, we systematically review enhancement methods to identify mechanisms suitable for edge adaptation. Subsequently, we present a distributed framework that synergizes reasoning enhancement via adaptive CoT prompting with scalable deployment through a distributed MoE architecture. An important innovation of this approach involves modeling reasoning depth as a dynamic network resource variable, which is optimized jointly with expert activation and transmission power. This mechanism allows the system to dynamically regulate expert networks and reasoning complexity according to task requirements and device capabilities. Experimental evaluations in mobile edge environments demonstrate that the proposed framework effectively balances reasoning quality and resource efficiency. The results show that with less than one second of additional inference time, both accuracy and latency satisfaction rate can reach 90\%, validating the practical viability of deploying sophisticated LLM reasoning in resource-constrained MEGI systems.

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

Beyond the Blood Draw: Explainable Machine Learning for Non-Invasive Dysglycemia Risk Screening

arXiv:2606.16056v1 Announce Type: new Abstract: Dysglycemia, encompassing both prediabetes and diabetes, affects huge numbers of adults worldwide, yet many of them remain undiagnosed. We developed and validated machine-learning (ML) models for non-invasive screening of dysglycemia risk that require no laboratory tests. Pooling data from the National Health and Nutrition Examination Survey (NHANES) 2017–2023 (n=14,352), we trained six ML models with stratified 5-fold cross-validation and compared them with two established clinical risk scores. LightGBM achieved the highest area under the receiver operating characteristic curve (AUC=0.820, 95% CI: 0.806–0.835), outperforming the Finnish Diabetes Risk Score (0.745) and American Diabetes Association Risk Test (0.783). SHAP analysis identified age, race/ethnicity, and waist-to-height ratio as the most influential predictors. Subgroup analyses confirmed consistent performance across demographic strata (AUC: 0.735–0.832). These results demonstrate the feasibility of explainable, laboratory-free dysglycemia screening for deployment in community settings and self-tracking health applications.

03.
arXiv (CS.LG) 2026-06-11

NetBurst: Event-Centric Forecasting of Bursty, Intermittent Time Series

arXiv:2510.22397v2 Announce Type: replace-cross Abstract: Network operators monitor their infrastructure by collecting telemetry data such as packet counts, byte rates, or flow volumes, yet answering the questions that effective operations demand – forecasting future load, diagnosing and characterizing anomalies, and searching for and retrieving historical precedents – requires more than raw measurements. Bridging this gap calls for learned representations: compact per-entity summaries that capture temporal dynamics from each entity's univariate time series. Time-series foundation models are the natural starting point, but they are designed for dense, periodic benchmark datasets – the mild statistical regime. However, network telemetry data inhabits the wild regime: operationally relevant events are rare, separated by variable-length stretches of low or no activity (``ebbs''), with intermittent bursts of heavy-tailed extremes (``tides''). We present NetBurst, an event-centric pipeline that collapses ebbs, separates each time series into a stream of burst timings and a stream of burst magnitudes, and learns a single representation serving all three operational tasks. Compared to the strongest competitors among eight baselines – including Amazon's Chronos-2 and Datadog's Toto – and across nine production telemetry configurations, NetBurst reduces median forecasting error by $1.3$–$116\times$ on wild-regime data with a $1.0$–$7.5\times$ better match to the true burst distribution, and matches baselines on mild-regime benchmarks. For characterizing anomalies, NetBurst produces balanced, well-spread clusters that are $16\times$ more describable in operator-familiar terms under a novel interpretability score, and cluster-filtered search delivers $7.5\times$ faster end-to-end retrieval.

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

Investigating Faithfulness in Large Audio Language Models

arXiv:2509.22363v4 Announce Type: replace Abstract: Large Audio Language Models (LALMs) integrate audio encoders with pretrained Large Language Models to perform complex multimodal reasoning tasks. While these models can generate Chain-of-Thought (CoT) explanations, the faithfulness of these reasoning chains remains unclear. In this work, we propose a systematic framework to evaluate CoT faithfulness in LALMs with respect to both the input audio and the final model prediction. We define three criteria for audio faithfulness: hallucination-free, holistic, and attentive listening. We also introduce a benchmark based on both audio and CoT interventions to assess faithfulness\footnote{The benchmarking interface and evaluation results are available at https://poonehmousavi.github.io/faithfulness/. Experiments on Audio Flamingo 3 and Qwen2.5-Omni suggest a potential multimodal disconnect: reasoning often aligns with the final prediction but is not always strongly grounded in the audio and can be vulnerable to hallucinations or adversarial perturbations.

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

Can LLMs Be CEOs? Benchmarking Strategic Resource Reallocation with Multi-Role Agent Simulation

arXiv:2606.17459v1 Announce Type: new Abstract: Evaluating the decision-making capabilities of large language models (LLMs) is a growing research priority, yet existing benchmarks focus on isolated cognitive tasks such as reasoning, knowledge retrieval, and economic rationality in stylized settings. These evaluations overlook the defining challenge of real executive decision-making: integrating conflicting recommendations from specialized stakeholders under information asymmetry, organizational constraints, and temporal dependencies. We introduce \textsc{CEO-Bench}, a multi-agent benchmark that evaluates LLMs on CEO-level strategic resource reallocation – the process of redirecting capital across business units in a multi-round, constraint-rich organizational environment. In \textsc{CEO-Bench}, LLM agents receive conflicting advice from four role-conditioned C-suite advisors (CFO, CTO, COO, CMO), each with private signals and distinct priorities, and must synthesize these into a concrete allocation plan evaluated along four dimensions: role integration, conditional boldness, history-sensitive judgment, and plan validity. Experiments across five frontier models on 13 scenarios reveal that all models achieve high structural validity but diverge sharply on strategic calibration – the hardest capability layer. We identify systematic failure modes including single-advisor capture, conservative default under ambiguity, and historical amnesia, and uncover a structural integration-boldness tradeoff: models that engage more deeply with conflicting perspectives tend to produce less decisive action. These findings delineate the current capability boundary of LLMs as organizational decision-makers and inform the design of future AI-assisted executive systems.

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

Structure-Oriented Randomized Neural Networks for Poisson-Nernst-Planck and Poisson-Nernst-Planck-Navier-Stokes Systems

arXiv:2606.19912v1 Announce Type: cross Abstract: We develop a structure-oriented randomized neural network framework, termed SO-RaNN, for the Poisson-Nernst-Planck (PNP) system and the Poisson-Nernst-Planck-Navier-Stokes (PNP-NS) system. The decoupled linearized subproblems are solved iteratively by randomized neural networks in a space-time framework. For the concentration variables, a pointwise cut-off is used to enforce positivity at the value level, and discrete mass-scaling factors are computed at selected correction instants and interpolated in time, so as to ensure exact mass matching at those instants and to promote approximate mass preservation between them. To introduce an auxiliary discrete dissipation mechanism, we further employ an SAV-type post-processing correction, which yields monotonicity of the SAV auxiliary variable under the ideal SAV update. For the PNP-NS system, a structure-preserving randomized neural network (SP-RaNN) is used for the velocity field, so that the velocity approximation satisfies the incompressibility constraint pointwise by construction. On the theoretical side, we derive residual-based estimates for the raw, uncorrected RaNN solvers of the linearized subproblems, formulate a conditional local-in-time convergence result for the raw outer Picard iteration of the PNP system, and analyze the value-level positivity correction together with the mass-correction and SAV post-processing steps. For the PNP-NS system, we establish an approximation result for the SP-RaNN space and provide a conditional error statement for the corresponding linearized Oseen-type problem. Numerical experiments demonstrate approximation accuracy in the source-driven manufactured tests and illustrate the intended value-level positivity correction, selected-time mass matching, computed free-energy curves based on the final gauge-fixed potential, and divergence-free approximation in benchmark tests.

07.
arXiv (quant-ph) 2026-06-11

Collective neutrino oscillations: Many-body non-forward effects and non-classicality

arXiv:2606.12404v1 Announce Type: cross Abstract: Neutrino evolution in dense astrophysical environments is typically described either within a quantum kinetic framework, which neglects the build-up of multi-body correlations, or through simplified many-body calculations that allow significant entanglement to develop. In this work, we compare these two approaches in a simple neutrino-gas configuration, with particular emphasis on the role of non-forward scattering processes. These effects are incorporated either through a collision term in the kinetic description, or by considering the full neutrino-neutrino many-body Hamiltonian. We highlight differences between the two descriptions in both their characteristic timescales and asymptotic behavior. Motivated by the natural suitability of quantum computing for many-body calculations, we further investigate the non-classicality of neutrino evolution, discussing Trotter error scaling, along with the associated costs of constructing quantum circuits in terms of entangling gates and non-Clifford gates. We find that the resources needed for neutrino many-body evolution are on the low end of typical high-energy physics problems and on the mid to high end with respect to quantum chemistry problems. For the full Hamiltonian, resource requirements increase relative to the truncated version. We emphasize the importance of efficient fermion-to-qubit encodings, which are essential for reducing the substantial computational resources required for such simulations.

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

Unlocking Latent Dimensions: Exploring Representations of Large-Scale X-ray Scattering Data using Variational Autoencoders

arXiv:2606.14999v1 Announce Type: new Abstract: Scientific user facilities generate X-ray scattering data faster than traditional workflows can process them. We address this challenge across two settings, offline dataset exploration and live on-the-fly analysis. We train a domain-specific attention-based Convolutional Variational Autoencoder (C-VAE) on 1.5 million X-ray scattering images to learn low-dimensional representations capturing structural variation across diverse experimental conditions. The learned latent space reveals well-organized clusters and smooth trajectories reflecting experimental progression. It further supports controlled synthetic scattering image generation across diverse structural states. When deployed without retraining, the model organizes time-resolved film formation experiments at two synchrotron facilities into interpretable latent structures. Benchmarking against DINOv3 (ViT-7B), a general-purpose vision foundation model, demonstrates that domain-specific training yields more interpretable latent organization for scattering data. Both workflows are integrated within Latent Space Explorer, a component of the MLExchange platform, supporting interactive structural exploration across archived datasets and live experiments.

09.
arXiv (CS.CV) 2026-06-16

Fusing Transferred Priors and Physics-based Decomposition for Underwater Image Enhancement

The underwater images are captured within diverse water-medium conditions, leading to complex degradation, including color bias, low contrast, and blur effect. Recently, learning-based methods have demonstrated their potential for underwater image enhancement (UIE). However, most of the previous work focus on the training strategy or network design to make the enhanced result aligned well with the labels in datasets, ignoring that the labels are selected from the enhanced results of previous UIE methods and these pseudo-labels are noisy. Consequently, the performance of their models is not satisfactory to a certain extent. However, collecting the true labels of the underwater images is challenging. In this work, we propose a transfer learning-based UIE that does not require underwater images to have paired noisy or true labels for learning. Instead, the UIE task is first divided into global color correction, haze removal, and background noise suppression following the underwater physics. Then multiple types of prior from other vision tasks are leveraged as cross-domain supervision in each step. In this way, a novel UIE is available via transfer learning, and the physics-aligned UIE decomposition provides theoretical soundness. Qualitative and quantitative experiments demonstrate that our proposal based on physics and priors fusion achieves SOTA performance in the UIE task and effectively boosts downstream vision tasks, significantly outperforming benchmark methods. Project repo: https://github.com/Haru2022/P2-UIE.

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

Aerial Wildfire Suppression Planning with a Hybrid CNN-Cellular Automata Fire Model

arXiv:2606.13633v1 Announce Type: cross Abstract: Aerial wildfire suppression requires not only predicting fire spread, but also designing effective intervention strategies under operational and environmental uncertainty. We present a modeling and optimization framework for aerial wildfire suppression that combines a hybrid neural-cellular automaton wildfire model with gradient-based design of targeted aerial drops. The wildfire model predicts spatially varying spread behavior from terrain, fuel, and wind data, while the intervention module determines binary drop actions with continuous-valued location and orientation parameters mapped to the simulation grid. Water and retardant are represented with distinct suppression effects, corresponding to immediate reduction of active burning and persistent reduction of future spread. To evaluate the robustness of the resulting suppression plans, we quantify both aleatoric uncertainty through Monte Carlo sampling of daily fire-state realizations and epistemic uncertainty through spatially correlated prediction-error perturbations. A case study based on the 2020 Bear Fire shows that the framework can generate coherent aerial suppression schedules for reducing total fire-affected area and can support uncertainty-aware analysis of wildfire intervention strategies.

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

Mana: Dexterous Manipulation of Articulated Tools

Articulated tool manipulation remains a major challenge in dexterous robotics due to the need to coordinate internal degrees of freedom and contact-rich interactions. While prior work has largely focused on rigid objects, articulated tool use remains underexplored because of its physical complexity and the difficulty of learning functional grasping and manipulation policies. We present Mana (Manipulation Animator), a general sim-to-real framework that reinterprets dexterous manipulation as an animation problem. Inspired by computer animation, Mana employs a coarse-to-fine pipeline that transforms procedurally-generated grasp keyframes into manipulation trajectories through motion planning and reinforcement learning. The data generation process is largely automatic, requiring only a few mouse clicks to specify functional affordances (

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

GILT: An LLM-Free, Tuning-Free Graph Foundational Model for In-Context Learning

arXiv:2510.04567v3 Announce Type: replace-cross Abstract: Graph Neural Networks (GNNs) are powerful tools for processing relational data but often struggle to generalize to unseen graphs, giving rise to the development of Graph Foundational Models (GFMs). However, current GFMs are challenged by the extreme heterogeneity of graph data, where each graph can possess a unique feature space, label set, and topology. To address this, two main paradigms have emerged. The first leverages Large Language Models (LLMs), but is fundamentally text-dependent, thus struggles to handle the numerical features in vast graphs. The second pre-trains a structure-based model, but the adaptation to new tasks typically requires a costly, per-graph tuning stage, creating a critical efficiency bottleneck. In this work, we move beyond these limitations and introduce Graph In-context Learning Transformer (GILT), a framework built on an LLM-free and tuning-free architecture. GILT introduces a novel token-based framework for in-context learning (ICL) on graphs, reframing classification tasks spanning node, edge and graph levels in a unified framework. This mechanism is the key to handling heterogeneity, as it is designed to operate on generic numerical features. Further, its ability to understand class semantics dynamically from the context enables tuning-free adaptation. Comprehensive experiments show that GILT achieves stronger few-shot performance with significantly less time than LLM-based or tuning-based baselines, validating the effectiveness of our approach. Our code is available at: https://github.com/yiming421/inductnode/.

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

"Is This Not Enough?": Asymmetries in Institutional Accountability and Collective Sensemaking in the Case of Canada's Algorithmic Visa Triage System

arXiv:2606.13071v1 Announce Type: cross Abstract: This paper examines how algorithmic accountability in Canada's visa system is articulated institutionally and experienced by applicants across borders. We analyzed Immigration, Refugees and Citizenship Canada (IRCC)'s Algorithmic Impact Assessment (AIA) for the temporary resident visa (TRV) triage system using the algorithmic decision-making adapted for the public sector (ADMAPS) framework and analyzed Reddit discussions among applicants using a mixed-methods approach. We show that while institutional artifacts emphasize transparency, procedural safeguards, and bounded impacts, applicants engage in collective sensemaking to interpret opaque decisions, often relying on peer knowledge amid uncertainty. We identify three asymmetries between how institutional accountability is structured and how people perceive the process: epistemic asymmetry in access to decision logic, jurisdictional asymmetry in exposure shaped by geopolitical positioning, and temporal–relational asymmetry in how waiting and uncertainty are experienced. We emphasize why it is important to shift attention from institutional design to the uneven distribution of experiences with public-sector algorithmic governance. Together, these contributions demonstrate how algorithmic governance systems in the context of transnational migration produce structured asymmetries not captured by institutional disclosure frameworks, and how extending ADMAPS can account for those uneven translations of accountability.

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

Latent Confounded Causal Discovery via Lie Bracket Geometry

arXiv:2606.19610v1 Announce Type: cross Abstract: Recent work on Kan-Do-Calculus (KDC) has established that the boundary between passive observation and active intervention in causal inference is a category-theoretic bi-adjunction, with interventions modeled by left Kan extensions and conditioning by right Kan extensions. This paper introduces two causal discovery algorithms under latent confounding, building on the information-geometric and categorical consequences of KDC. In smooth statistical settings, Radon-Nikodym derivatives between observational and interventional measures induce local causal vector fields; failures of these fields to close under Lie brackets become computable Frobenius residuals, which we interpret as witnesses of failed visible integrability and possible latent or unmodeled structure. Our first algorithm, BRIDGE (Bracket Residuals for Interventional Discovery and Geometric Estimation), combines an interventional density or Radon-Nikodym-ratio engine with a geometric screen that proposes a high-recall family of admissible arrows, identifies non-closing visible pairs as latent-obstruction candidates, and passes the reduced family to downstream score-based or differentiable discovery routines. The second algorithmic contribution, Spectral Kan-Do Flow Matching (SKFM), learns amortized intervention fields and factors latent curvature spectrally, exposing the direct Lie-space endpoint toward which BRIDGE points. A detailed set of experiments show that both algorithms are capable of discovering causal models with latent confounders while collapsing the super-exponential space of possible DAGs by many orders of magnitude. This paper introduces a new paradigm in causal discovery, where latent structure is inferred directly from the geometry of intervention-induced flows.

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

A Water Efficiency Dataset for African Data Centers

arXiv:2412.03716v3 Announce Type: replace Abstract: Artificial intelligence (AI) computing and data centers consume large amounts of freshwater, both directly for cooling and indirectly for electricity generation. While most attention has been paid to developed countries such as the U.S., this paper presents the first-of-its-kind dataset that combines nation-level weather and electricity generation data to estimate water usage effectiveness for data centers in 41 African countries across five different climate regions. We also use our dataset to evaluate and estimate the water consumption of inference on two large language models (i.e., Llama-3-70B and GPT-4) in 11 selected African countries. Our estimates suggest that writing a 10-page report using Llama-3-70B could consume as much as {0.66 liters} of water, while the water consumption by GPT-4 for the same task may go up to about {59 liters}. For writing a medium-length email of 120-200 words, Llama-3-70B and GPT-4 could consume about {0.13 liters} and {2.9 liters} of water, respectively. All the numbers for generative model inference tasks are based on public information available in 2024, when we initially prepared the analysis. Since then, AI inference systems have improved substantially. For example, recent disclosures suggest that energy efficiency improved by more than 30x between May 2024 and May 2025. Accordingly, our 2024 estimates should be interpreted as historical reference values rather than as representative of current performance. Interestingly, given the same AI model, 9 of the 11 selected African countries consume less water than the global average, mainly because of lower water intensities for electricity generation.

16.
arXiv (CS.AI) 2026-06-12

Evaluation Sovereignty in Metadata-Driven Classification: A Multi-Track Framework for Weakly Supervised Information Systems

arXiv:2606.13436v1 Announce Type: new Abstract: Evaluation in machine learning is typically treated as a neutral measurement process. However, in operational information systems, evaluation outcomes are often conditioned by the processes used to generate labels. This paper does not seek to improve classification performance. Instead, it examines the validity of performance measurement under differing label-authority regimes. This issue is particularly relevant in large-scale metadata-driven systems, where labels are often incomplete, inconsistent, or weakly supervised. We introduce evaluation sovereignty, defined as the degree to which performance metrics are independent of label authority and supervision regime, and propose a multi-track evaluation framework that systematically varies training and evaluation label sources. Using hierarchical multi-label classification on large-scale scientific metadata, we demonstrate that models exhibiting strong performance under operational ("silver") evaluation degrade substantially under independent ("gold") evaluation, particularly for fine-grained classification. For example, Micro-F1 decreases from approximately 0.54 to 0.03. Notably, ranking-based metrics remain above baseline, revealing a divergence between latent model signal and classification validity. These findings suggest that commonly reported performance metrics may reflect alignment with labeling processes rather than true predictive capability. We therefore reconceptualize evaluation validity as a system-level property shaped by label governance and provide a practical methodology for auditing intelligent systems operating under weak supervision.

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

ACCORD: Action-Conditioned Contextual Grounding for Language Agents

User instructions are often underspecified because humans rely on implicit assumptions about the surrounding environment. For large language model (LLM) agents operating in information-rich digital and physical environments, these assumptions cannot be inferred from the instruction alone; they must be recovered from the current state of tools, data, interfaces, and observations. Effective execution therefore requires agents to identify missing context, ground it in observed evidence, and carry it forward into subsequent actions. We show that current agents often fail to do so. They act from assumed rather than observed specifics, overlook information they could have gathered, and fail to incorporate evidence that has already been returned. Building on this insight, we propose ACCORD (Action-Conditioned Contextual Grounding), a simple and effective agent framework for adaptive grounding. Before each action, ACCORD actively probes the environment for missing information and integrates relevant context from the agent's trajectory that would otherwise be overlooked. Requiring no additional training or task-success signals, ACCORD improves task-goal completion on AppWorld by up to +20.6 points with GPT-5-mini, from 42.0% to 62.6%, compared to strong baselines. These gains persist with a substantially stronger base model (+10.8 with Claude-4.5-sonnet), an open-weight model (+10.1 with Qwen3.5-27B-FP8), and on the embodied AlfWorld benchmark (+7.4 success rate with GPT-5-mini).

18.
arXiv (CS.CV) 2026-06-19

How Fragile Are Training-Free AI-Generated Image Detectors? A Controlled Audit of Score Direction, Preprocessing, and Compression

Training-free detectors of AI-generated images promise generator-agnostic deployment without classifier training, yet their reported numbers are rarely compared under a single controlled protocol. We audit two representative training-free scores – an autoencoder-reconstruction score (AEROBLADE-style) and a noise-perturbation feature-similarity score (RIGID-style) – plus a naive feature-kNN control, on a common 1,500-image GenImage-derived benchmark spanning seven generators and JPEG compression at quality 70 and 50. The audit yields three cautionary findings. (i) Implementation details masquerade as method differences: replacing the LPIPS backbone (AlexNet -> VGG-16) changes overall AUROC by +0.085, and switching between resize-to-512 and native-resolution preprocessing flips per-generator conclusions by up to 0.38 AUROC. (ii) Score direction is not a property of the method but of its hyperparameters: the RIGID-style score is inverted (AUROC < 0.5) on SD1.5 and Wukong at noise level sigma=0.05, recovers to >0.5 for every generator at sigma=0.01, and collapses to 0.15 at sigma=0.3. (iii) Dataset format bias inflates robustness claims: without unified re-encoding, AUROC under JPEG-50 exceeds the clean condition for the AlexNet-backbone reconstruction score; after bias correction the residual anomaly localizes to a single generator (BigGAN). The audited scores have complementary per-generator failure sets, but naive z-score fusion does not beat the best single score, indicating that exploiting complementarity requires direction-aware combination.

19.
arXiv (CS.CL) 2026-06-18

RCEM: Robust Conversational Search EMbedder in Distributional Shift

We propose RCEM, a Robust Conversational search EMbedder that is additionally equipped with LLM's query reformulation capability without losing base model's generalization. Unlike prior conversational dense retrieval approaches that learn direct conversation-to-passage matching, RCEM aligns conversations, prepended by special token, to LLM-rewritten queries, while preserving the original embedding space. The unchanged embedding space automatically maps the rewritten-query to the relevant passages. As a result, RCEM (1) reduces overfitting by simplifying the alignment task from long passages to shorter rewritten queries, (2) eliminates the need for conversation-to-passage relevance labels for training, and (3) maintains its original embedding space that allows conversational queries against indexes built by original embedder without rebuilding them. Extensive experiments show that RCEM consistently outperforms prior approaches, achieving up to 30% improvement under distributional shift.

20.
arXiv (CS.CL) 2026-06-12

MDForge: Agentic Molecular Dynamics Pipeline Design under Sparse Simulator Feedback

Molecular dynamics (MD) is the canonical in-silico method for atomistic molecular science, simulating molecular behavior from first-principle physics. Designing an MD pipeline for a new system requires substantial expert knowledge: running it on even one molecule is expensive, ruling out trial-and-error. We automate this expert pipeline-design process with an LLM agent. Unlike existing MD agents that orchestrate a predefined tool set, we treat pipeline design as open-ended code generation in which the agent's behavior is reshaped online by verbal reward. Specifically, we build MDForge, an LLM agent whose in-context update rule densifies the sparse reward via a multi-agent debate among physics experts. On three SAMPL host-guest binding free-energy benchmarks, MDForge automatically designs MD pipelines competitive with human experts. Deployed on a library of unseen candidate guests, its CB[7] pipeline discovers a novel binder that wet-lab competition NMR confirms is a high-affinity, picomolar CB[7] binder. Our data and code are available at https://github.com/Zehong-Wang/MDForge.

22.
arXiv (CS.AI) 2026-06-16

Protein Design with Agent Rosetta: A Case Study for Specialized Scientific Agents

arXiv:2603.15952v2 Announce Type: replace Abstract: Large language models (LLMs) are capable of emulating reasoning and using tools, creating opportunities for autonomous agents that execute complex scientific tasks. Protein design provides a natural testbed: although machine learning (ML) methods achieve strong results, these are largely restricted to canonical amino acids and narrow objectives, leaving unfilled need for a generalist tool for broad design pipelines. We introduce Agent Rosetta, an LLM agent paired with a structured environment for operating Rosetta, the leading physics-based heteropolymer design software, capable of modeling non-canonical building blocks and geometries. Agent Rosetta iteratively refines designs to achieve user-defined objectives, combining LLM reasoning with Rosetta's generality. We evaluate Agent Rosetta on design with canonical amino acids, matching specialized models and expert baselines, and with non-canonical residues – where ML approaches fail – achieving comparable performance. Critically, prompt engineering alone often fails to generate Rosetta actions, demonstrating that environment design is essential for integrating LLM agents with specialized software. Our results show that properly designed environments enable LLM agents to make scientific software accessible while matching specialized tools and human experts.

23.
arXiv (CS.AI) 2026-06-16

SpecAlign: Efficient Specification-Grounded Alignment of Large Language Models via Synthetic Data

arXiv:2606.16276v1 Announce Type: new Abstract: As large language models (LLMs) are increasingly deployed in real-world applications, alignment is no longer governed by a single universal notion of safety or helpfulness, but instead by provider- or application-specific model specifications. These specifications are typically long, structured, and frequently updated, yet existing alignment pipelines lack a systematic mechanism to operationalize them as training signals. In this paper, we propose specification-grounded alignment, a new alignment paradigm that treats provider-authored model specifications as the primary alignment target rather than abstract principles or static benchmarks. To instantiate this paradigm, we introduce SpecAlign, a framework that synthesizes alignment data directly from specification documents. SpecAlign combines structured rule annotation, controllable specification instantiation, and multi-agent adversarial data synthesis to generate fine-grained, boundary-aware preference pairs that capture both compliant behaviors and meaningful specification violations. Experiments across multiple model specifications and backbone models demonstrate that training with SpecAlign consistently improves rule compliance while preserving general capabilities and avoiding over-conservative behavior. These results suggest that grounding alignment in explicit model specifications enables rapid, precise, and scalable adaptation of LLM behavior to evolving policy requirements.

24.
arXiv (CS.AI) 2026-06-16

Cordyceps: Covert Control Attacks on LLMs via Data Poisoning

arXiv:2605.26595v2 Announce Type: replace-cross Abstract: Large language models (LLMs) are often fine-tuned on uncurated text datasets that adversaries can poison. Existing poisoning attacks primarily rely on fixed trigger phrases that defenses such as outlier detection, clean-data regularization, or online monitoring can neutralize. In this paper, we propose a data poisoning method that teaches an LLM an information hiding scheme reliably and stealthily through semantic associations between shared knowledge such as facts or concepts and attacker-chosen phrases. The induced hiding scheme can encode and decode arbitrary malicious instructions, thus revealing a new and subtle poisoning-induced vulnerability: covert control attacks. We precisely characterize covert control attacks and evaluate them across $5$ LLMs, $3$ backdoor defenses, and $4$ prompt injection defenses. With a small poisoned fraction, covert control attacks outperform heuristic-based prompt injection attacks in average attack success rate by about $40\%$ relative to clean fine-tuned models. They also circumvent defenses based on detection and fine-tuning, maintaining up to $93\%$ attack success rate after backdoor defenses and up to $98\%$ after prompt injection defenses.

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

Approximating Whittle-Matern Fields over Discretized Manifolds

arXiv:2606.13827v1 Announce Type: cross Abstract: Markovian Whittle-Matérn fields have been convergently approximated by discrete Gauss Markov Random Fields (GMRFs) with sparse precision matrices using a Finite Element approximation of the two-parameter family, \[ (\kappa^2 - \Delta)^{\alpha/2} u = \mathcal{W}, \;\; \kappa \in \mathbb{R}, \; \alpha \in \mathbb{N}. \] of SPDEs. Using recent developements in the analysis of Discrete Exterior Calculus (DEC), we present a different, yet closely related, convergent GMRF approximation to these Matérn fields over complete, boundaryless Riemannian manifolds discretized as well-centered simplicial complexes. This convergent method (i) is agnostic to $\alpha, \kappa$ and thus allows a universal approximation scheme for the precision and covariance matrices of the entire $(\alpha, \kappa)$-family of GMRFs, so they may be inferred rather than guessed. (ii) inherently models pointwise and piecewise-smoothed measurements of a random field and approximates both equally well (iii) is computationally independent of the interpolants used - it suffers no overhead if one convergent interpolant were replaced with another suitable interpolant over the same mesh. Furthermore, we show that, on discretizations that are well-connected in a precise sense, and volume-concentrated, the precision matrices are spectral functions of a graph-laplacian. We provide a low rank approximator to the family of such Matérn GMRFs and mention a use case: reducing the number of measurements needed to model the GMRF by compressed-sensing.