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arXiv AI Papers

GBClaw: An agentic AI framework for atomistic grain boundary research and mechanistic discovery

Agentic artificial intelligence (AI) systems hold immense potential for automating complex workflows in materials discovery and design, but extending them to domain-intensive mechanistic investigations remains challenging. Here, we present GBClaw, an agentic AI framework for investigating the structure and deformation of general grain boundaries (GBs). Although general GBs constitute the vast majority of real-world interfaces in polycrystalline materials, they remain understudied because their structural complexity and interfacial mismatch complicate experimental and modeling research. GBClaw integrates large language models (LLMs) into a modular architecture comprising an orchestrator, specialized agents, domain-specific tools, simulation interfaces, and hierarchical memory. Through dynamic replanning and iterative workflow refinement, the framework effectively connects systematic simulations with targeted mechanistic analysis. Applied to 14 general asymmetric tilt GBs in nickel, GBClaw characterized interfacial defect structures and identified diverse deformation modes across these incommensurate boundaries. Comparing boundary sliding with and without secondary GB misfit dislocations revealed substantial differences in shear strength, underscoring the critical role of defect hierarchies in sliding resistance. Furthermore, researcher-guided follow-up calculations traced an anomalously high shear resistance to metastable boundary structures. This work demonstrates that combining agentic AI with domain expertise bridges high-throughput computational screening with deep physical understanding of complex material interfaces.

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arXiv AI Papers

UniWALM: Unified World Action Language Model for Embodied Robot Control

Motivated by the human ability to integrate experience across language, perception, and action, we introduce UniWALM, a unified world-action-language model that learns video, action, and language in a single shared representation, where each modality is both a conditioning signal and a supervision target. We ask: can jointly generating language enrich this shared representation, improving manipulation and supporting memory-dependent behavior? Unlike prior approaches that attach a reasoning or vision-language model to a video-action backbone and run them as distinct stages, UniWALM unifies all three modalities inside a single mixture-of-transformers backbone whose per-modality diffusion heads co-denoise synchronously, decoding subtask and textual memory in the same pass as action with no separate planning stage; the generated language is re-consumed on the next step, closing a language-as-memory loop without an external planner or memory bank. To keep the action stream reliable under this richer objective, we further introduce Flow Matching with Correction (FMC), a training objective that teaches recovery from perturbed action trajectories at no inference-time cost. UniWALM consistently improves over same-backbone baselines (e.g., FastWAM) on compositional pick-and-place (MolmoSpaces) and across the memory-dependent subset of RMBench, where it reaches 34.5% without any pretrained language or reasoning model and exceeds Mem-0's keyframe-equipped setup (28.5%) using only a single anchor frame. On a real-world Find-the-Item task, generating textual memory lifts success from 11.1% to 61.1%, while state-of-the-art VLAs stay at or below chance (<=33.3%).

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arXiv AI Papers

Adaptive Multi-Token Prediction: How far should we go?

Multi-token prediction (MTP) can accelerate language-model decoding by drafting several tokens and verifying them in a single target-model pass. However, the best speculation horizon changes with context: longer drafts offer greater amortization when reliable, but can waste compute on suffixes discarded after a rejection. Unlike autoregressive drafting, where a stopping rule can decide token by token, MTP must fix the horizon before drafting, as all heads fire in the same forward pass. We therefore formulate horizon selection as an online control problem, using verification feedback to learn how far the draft can be trusted in each context, and introduce Adaptive Multi-Token Prediction (AMTP): a lightweight controller that requires no retraining and leaves the exact verifier unchanged. To guide horizon selection, we characterize the expected number of tokens committed at each horizon via acceptance survival, the probability that a draft prefix is fully accepted. Before each round, AMTP predicts how far the draft is likely to survive and picks the horizon with the highest expected tokens per second, learning freely from every verification pass. Theoretically, we show that any online learner's prediction error translates into throughput regret against the best horizon for each context, and in turn into a bound on wall-clock completion time. With online gradient descent, this regret is sublinear. Across five draft-target pairings built on Llama-3.1-8B-Instruct with Medusa heads, Meta's MTP models, and Qwen3-4B-Inst-2507-MTP, evaluated on AIME 2025 and GSM8K, AMTP decodes up to 4.1x faster than standard decoding and matches or outperforms the fixed window in 8 of 10 settings, with throughput gains of up to 10%.

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arXiv AI Papers

NarraSpace: Multimodal Scene-Grounded Evidence for Picture-Description Dementia Classification

Picture-description dementia classification uses a shared visual scene, but a transcript-level prediction alone does not identify the scene evidence underlying its inputs. NarraSpace links words and speech times to named picture elements and retrieves utterances for predefined scene events. Narrative-spatial descriptors summarize coverage and temporal organization. A frozen language model contrasts each event's text under examples from Alzheimer's disease and healthy-control training participants, alongside transcript surprisal and coverage measurements. Retained source records link event scores to their source utterances, speech intervals, and lexical matches. On the official 48-participant test set of the Alzheimer's Dementia Recognition through Spontaneous Speech benchmark, a fixed support vector classifier achieves 80.88\%2.56\% mean accuracy over fifty seeds; averaged probabilities yield 81.25\% accuracy and 91.32\% area under the receiver operating characteristic curve. NarraSpace makes the construction of scene-linked classification inputs explicit and inspectable by connecting event-indexed language-model measurements to their source utterances, speech timing, and extraction records. Such source-linked measurements could support clinician review of picture descriptions by presenting quantitative summaries alongside the original speech evidence.

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arXiv AI Papers

Semantic Observability for Autonomous Systems Diagnostics

Modern distributed microservice deployments generate massive volumes of heterogeneous, multi-format observability logs across physically and logically partitioned infrastructure. Isolating root causes during cascading failures remains an arduous task for Site Reliability Engineers (SREs), bottlenecked by manual keyword filtering and disjointed temporal correlation across monitoring dashboards. We introduce Semantic Observability, an autonomous multi-agent framework that unifies disparate log streams into a dynamic, queryable Property Graph Database. By modeling physical infrastructure topologies, logical software dependencies, and chronological event sequences as attributed nodes and directed relations, it bridges the semantic gap inherent in flat, unstructured log repositories. Building on this unified substrate, we deploy a stateful multi-agent system orchestrated through Directed Cyclic Graphs (DCGs). The system autonomously navigates the topology, applying causal graph algorithms and temporal back-traversal to isolate the precise blast radius of anomalies. The pruned subgraph is then interpreted by a Large Language Model (LLM) reasoning engine to generate contextualized, code-level Root Cause Analyses (RCA) and actionable remediations. This paper establishes the foundational system architecture, formal relational ontology, and multi-agent control loops of Semantic Observability. We show conceptually how the framework eliminates ambient telemetry noise, reduces Mean Time to Resolution (MTTR), compresses LLM token consumption, and prevents structural hallucinations. We also specify an open-source validation framework on standard benchmarks (LogHub and Train-Ticket), laying the groundwork for a forthcoming companion paper on exhaustive quantitative evaluation and production benchmarking.

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arXiv AI Papers

Benchmarking Arabic Dialects for Math Problems

Mathematical reasoning remains underexplored for low-resource languages, including Dialectal Arabic. To bridge this gap, we introduce the DAR-MGSM (Dialectal Arabic Multilingual Grade School Math) Benchmark, the first manually curated benchmark for evaluating mathematical reasoning in Dialectal Arabic. DAR-MGSM consists of math word problems (MWPs) requiring multi-step reasoning and covers five major Arabic dialects alongside Modern Standard Arabic (MSA). The benchmark comprises two parallel versions: translated-only and translated & culturally localized. The latter version adapts entities and references to regional varieties. We evaluate eleven Arabic-centric and multilingual large language models on DAR-MGSM. The results show that the performance generally declines on the localized version, highlighting the challenges introduced by culturally grounded adaptations. However, the magnitude of this effect varies across models, with Arabic-centric models exhibiting different levels of sensitivity to localization. A mechanistic interpretability analysis shows that translated and localized variants of the same MWPs often induce distinct internal reasoning trajectories, even when aggregate accuracy remains similar. Overall, our results show that mathematical reasoning performance depends on both linguistic variety and cultural context.

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arXiv AI Papers

Value-Rich, Differently Organized: Measuring Value Expression and Organization in AI-Generated Debates

Current evaluation of LLM-generated debate largely focuses on argumentative quality, leaving the value structure of generated arguments underexamined. We introduce a diagnostic metric framework for comparing how values are expressed and organized in human-reference and AI-generated debates. The framework separates value expression, the range of recognizable values a debate invokes, from value organization, how those values are distributed and sustained across turns. Grounded in Schwartz's Basic-10 value theory, it represents debates as multi-level value distributions over argumentative units, utterances, stances, and full debates, enabling metrics for value coverage, alignment, diffusion, and cross-turn dynamics. Across multiple generation systems, AI-generated debates are broadly value-expressive, often activating as many or more value dimensions than matched human references, but they organize these values differently. Their utterances are more locally value-diffuse, and source-blind judges distinguish value clarity from value focus. These findings show that debate evaluation should consider not only value presence, but also value organization. Code and supplementary materials are available at https://github.com/Maoyuan-li/Value-Expression-and-Organization.

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arXiv AI Papers

Capable Teacher, Myopic Scorer: Reward-Free Teacher Repair for Agentic On-Policy Distillation

Agentic on-policy distillation (OPD) trains a student agent on its own trajectories while a teacher scores every token. A natural explanation of where it goes wrong is compounding error: the student's mistakes carry its trajectories beyond the region where the teacher is reliable, so recent methods keep training inside that region, through episode-length curricula, teacher-guided turns, prefix replay, or teacher intervention where the two disagree. We show this explanation is incomplete. From the states where the student departs most from the teacher, the teacher's own takeovers still finish the task, yet the student trained on its token scores keeps running out of turns. We attribute this to the myopia of next-token scoring. The teacher rates each token without seeing where the episode ends, so its scores let through the safe, delaying moves that outcome-based RL would punish with zero reward, a penalty agentic OPD lacks. We call this difference between what the teacher does and what it scores the rollout-scorer gap. We propose Rollout-to-Scorer Distillation (R2S), which repairs the scorer before distillation by mining high-disagreement states from the untrained student, running teacher takeovers from them, keeping the states where enough takeovers pass a reward-free check such as consensus or an LLM judge, and fine-tuning the teacher to give its takeover-informed scores on every assistant token from the divergence turn onward, without the takeover in context. The repaired teacher is frozen as the sole scorer for standard OPD, requiring no task reward during repair or training. Across three environments, two teachers and four students, R2S outperforms three state-of-the-art agentic-OPD methods in all twelve teacher-student-environment cells, by 12.8 success points on average over the best of them in each cell. Project page: https://tree-shu-zhao.github.io/r2s/.

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arXiv AI Papers

Beyond the Sequentiality Bottleneck: A Hybrid Diffusion-Autoregressive Framework for Efficient Multimodal Reasoning

Autoregressive models (ARMs) face a "Sequentiality Bottleneck" in reasoning, while diffusion language models (DLMs) offer parallelism but lack semantic coherence. To addresses both limitations, we propose Collaborative Reasoning Asymmetric Learning (CoRAL), a hybrid framework via an Asymmetric Planner-Executor (APE) architecture: a DLM Planner generates K diverse reasoning trajectories in parallel, while a large ARM Executor selects the optimal plan and synthesizes the final answer. To train the Planner effectively, we introduce Reward-Guided Denoising for CoT (RDC), which integrates outcome-based rewards into the diffusion process to steer it toward goal-directed reasoning. Experiments on vision-language benchmarks show that CoRAL significantly outperforms prior diffusion-based methods and achieves competitive performance against strong ARMs, achieving both superior efficiency and quality.

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arXiv AI Papers

Cache Engineering for Agents

Large Language Model (LLM) agents can handle increasingly complex tasks, navigating long trajectories of observations and actions. As these trajectories grow, key-value (KV) cache I/O and storage become the dominant cost. Trajectories can also exceed the LLM's maximum context length, requiring control over active cache growth. Prior work uses context engineering to reduce cache size by trimming or summarizing history. However, modifying the trajectory prefix invalidates subsequent cached states and triggers costly re-prefilling of retained context. Task accuracy can also suffer when too little context is retained to limit re-prefill costs. We propose cache engineering as a new scheme. It allows agents to directly control their active KV cache without modifying the trajectory or re-prefilling retained context. Specifically, agents can proactively use drop to exclude selected cache from future attention and repos to adjust retained keys' position encodings. We formalize these cache operations and identify history dependence as a serving challenge: identical token sequences can yield different cache states under different cache operation sequences, making prefix matching insufficient for correct cache reuse. Thus, we co-design the AKV serving engine. It provides a stateless interface compatible with existing serving APIs, while internally managing stateful cache reuse, eviction, and restoration. Experiments show that a tool-response rolling-drop cache policy improves average benchmark scores by 1.7 points and reduces average cost by 27.7%, compared with conventional threshold-triggered summarization. With AKV, it achieves up to 1.2x the output throughput and a 1.5x speedup in P95 request latency. Recursive self-improvement of cache policies further reduces cost by 7.1% over expert design. Our code is at https://github.com/thu-nics/AKV.

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arXiv AI Papers

The Token-Energy Law of LLM Decode: Active Bytes and Realized Time Account for Joules per Token

Energy-efficient deployment of large language models requires understanding how model architecture, hardware, and serving settings shape energy per generated token. We introduce the Token-Energy Law, a compact, interpretable model of GPU-board energy per output token for dense, full-history decoding. It relates token energy to two core dimensions: active bytes and realized decode time. Active bytes describe logical byte demand per output, separating dense weights shared within a decode iteration from private key--value (KV) histories read and updated for each request. Realized decode time is the elapsed decode duration divided by the number of output tokens produced. We combine the two byte coordinates and time in a common affine form, with coefficients calibrated for each model and hardware/runtime configuration. This formulation explains how batching amortizes shared-weight work, longer attended histories increase private KV demand, and throughput determines the time-associated cost per output. Our experiments cover three models under BF16 decoding on NVIDIA Hopper and Blackwell GPUs, including two-GPU tensor parallelism on Hopper. Using fixed coefficients and observed decode time, held-out condition-mean energy estimates differ from measurements by at most 3.73%.

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arXiv AI Papers

Evolving Semantic Indexes for Generative Retrieval

Generative retrieval (GR) casts search and recommendation as autoregressive generation of discrete semantic identifiers (SIDs). SID design largely determines GR quality, but its discrete, interdependent components (SID construction, collision handling, decoding, and training) cannot be optimized end-to-end with gradients and remain largely hand-designed. We introduce a framework that improves these components through LLM-driven evolutionary program search, to our knowledge the first application of this approach to GR. A locally served, open-weight 31B model mutates executable GR components, so no proprietary LLM API is used, and a 1M-parameter proxy decoder provides fast feedback in place of repeatedly training the 1B target generator. Across 21 SID programs on NQ320K, proxy and target Recall@100 show strong rank correlation (Spearman ρ= 0.90). Guided by this proxy, evolution improves the seed GR on NQ320K, MSMARCO300K, and a multilingual e-commerce dataset under a fixed training recipe. On NQ320K, jointly evolving SID construction and collision handling improves Recall@1 from 55.8% to 59.3% and Recall@100 from 85.8% to 90.6%. A component study shows that proxy reliability depends on what is evolved: improvements transfer reliably for the semantic index but not for the generator's training objective or the full pipeline. LLM-driven evolutionary search is thus a practical tool for GR design, provided proxy reliability is established for the chosen search space.

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arXiv AI Papers

OptScientist: Automated Discovery of Optimization Laws

Many scientific phenomena are best understood as outcomes of underlying optimization problems, yet automated scientific discovery has largely focused on recovering equations that describe observed input-output patterns. We introduce OptScientist, a novel automated framework for discovering compact symbolic optimization laws directly from data. OptScientist comprises (i) a model that infers symbolic optimization problems by first learning to represent data as an optimization problem and then extracting its symbolic form, and (ii) an LLM agentic system embedding the model in a discovery process that integrates theoretical priors from scientific literature, discovers candidate laws, abstracts their underlying mechanisms, and suggests new data to collect. We first evaluate OptScientist on OptFeynman, a novel benchmark of 99 physics-derived optimization problems, where OptScientist recovers ground-truth laws for over 80% of the problems and remains robust to noisy contextual information, while substantially outperforming machine-learning, symbolic, and LLM-based model-discovery baselines. On human risky choice and central-bank monetary policy, OptScientist discovers compact symbolic optimization laws that achieve held-out predictive performance competitive with leading baselines, while using few parameters and substantially fewer tokens than LLM baselines. Overall, OptScientist extends automated scientific discovery to uncovering optimization laws that generate observed phenomena, enabling automated theory building across the physical, biological, behavioral, and social sciences.

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arXiv AI Papers

Agentic Ensemble with Vision-Language Models for Visual Anomaly Detection

Visual anomaly detection aims to detect abnormal objects, while anomaly samples are often scarce during model training. Assembling multiple pretrained detectors can help by leveraging their transferable image scores and anomaly maps. However, most existing ensemble methods apply fixed fusion rules over saved predictions which struggle when pretrained detectors clearly disagree due to different training objectives, priors, and visual representations. To this end, we design AnomalyAgent, a post-training fusion framework for accurate visual anomaly detection. AnomalyAgent aligns heterogeneous scores and maps, summarizes score- and region-level disagreement, and treats fusion as a finite action-selection problem. It implements two types of actions: 1) score actions that determine how to fuse image-level detector confidence via consensus, robust aggregation, detector weighting, or score-map consistency; 2) map actions that fuse dense anomaly responses via consensus, detector weighting, geometric aggregation, or disagreement correction. A constrained vision-language model (VLM) is introduced to inspect high-conflict samples and select valid score action and map action to produce the final prediction. We evaluate AnomalyAgent on MVTec AD and VisA as primary benchmarks, together with seven additional public anomaly benchmarks and Real-IAD for large-scale score-level evaluation. Across these benchmarks, AnomalyAgent consistently improves over equal-weight fusion and achieves the best mean image AUROC and pixel AP among the compared fusion methods on MVTec AD and VisA, while demonstrating robust transfer across additional anomaly domains.

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arXiv AI Papers

Large Flow Language Models

Continuous flow language models offer a path to parallel generation with tools for control and acceleration unavailable to discrete diffusion, yet effective techniques for building them at the billion-parameter scale remain less established. We present Lafa (Large flow language model), a fast, high-performing flow language model scaled to 8B parameters in a data-efficient manner. Lafa is a blockwise flow model with causal attention on the prefix and bidirectional, asynchronous flow within each block. This design enables efficient training by adapting pretrained autoregressive (AR) models and fast inference via prefix caching and blockwise parallel decoding. We train Lafa at 0.5B, 7B, and 8B scales with fewer than 30B tokens, more efficient than previous diffusion models, and evaluate it on instruction following, reasoning, and coding, where the learned flow matches or surpasses the quality of AR and can be distilled into flow maps for one- and few-step generation. Notably, flow training preserves or even improves pretrained AR capabilities via a multi-token prediction effect, which we leverage in a self-speculative decoding scheme that verifies flow-based drafts autoregressively within a single model. This yields 2.54x the throughput of an AR model at comparable quality, outperforming multi-token prediction and discrete diffusion methods. Our findings show that continuous flows can serve as a scalable foundation for language modeling.

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arXiv AI Papers

When Do LLMs Help with Feature Selection? A Systematic Empirical Study

Large language models (LLMs) can leverage semantic feature names alongside summary statistics for tabular feature selection, yet it remains unclear when such information improves subset selection relative to established statistical methods. We investigate this question within an 18-dataset framework comprising 10 datasets for Group Relative Policy Optimization (GRPO) training, 2 for checkpoint validation, and 6 held-out evaluation datasets. We compare five classical baselines, frozen Qwen2.5-7B and Llama-3.3-70B selectors, and two GRPO-adapted Qwen2.5-7B models, reporting classification ROC-AUC and regression R^2 separately and using dataset-wise ranks for cross-task comparison. Across five seeded evaluation partitions, classical selectors generally achieve higher predictive performance than the tested 7B LLM/RL selectors, including under a pre-specified ~33% feature budget with strict train-only classical fitting, while the 7B selectors retain compact subsets. A cardinality-matched semantic sensitivity experiment shows that, for Zero-shot Qwen-7B, informative feature names improve regression performance over anonymized and shuffled alternatives (+0.1964 and +0.1606 mean R^2), whereas aggregate classification differences are smaller (+0.0159 and +0.0084 ROC-AUC) and dataset-dependent. These results characterize when semantic information benefits LLM-based feature selection and show that classical selectors remain strong baselines for predictive tabular feature selection.

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arXiv AI Papers

Binary Discrete Diffusion: Candidate-Set Diffusion for Logic and Planning Tasks

Discrete diffusion models iteratively denoise a noisy sequence of categorical data such as text, enabling any-order generation with self-correction and in-filling capabilities. This makes them promising candidates for reasoning, planning, and constrained-generation tasks like coding and math. Yet masked and uniform diffusion erase a token's identity in a single corruption event, so their noisy states cannot explicitly represent partially resolved uncertainty in which several alternatives remain plausible. We close this gap with Binary Discrete Diffusion, a family of continuous-time discrete-diffusion processes whose noisy state is a set of candidate tokens per position, represented as a binary membership vector. Binary diffusion changes candidate sets through additions and removals, allowing information to be lost and recovered gradually while the diffusion state itself represents partial uncertainty. On Sudoku-Extreme, Boxoban, and graph coloring, the symmetric formulation of binary diffusion consistently outperforms strong, well-tuned masked and uniform baselines under matched architectures and controlled training, sampling, and tuning budgets, with its largest gains on the hardest instances, while remaining competitive on language modeling (Text8, TinyStories, OpenWebText). These results support candidate sets as an effective intermediate representation for iterative reasoning and show that the corruption kernel can materially change the computation learned by the reverse model.

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