arXiv AI

arXiv:2610.23791v1 Announce Type: new Abstract: Computational drug discovery requires agents to compose scientific operations and adapt to changing evidence and constraints. Here we introduce DrugHarness, an evolvable agent harness coupling composable scientific execution with conditional skill induction. Its environment integrates over 80 scientific operations, biomedical resources and task-specific code, preserving associations among candidates, results and artifacts. From execution trajectories and outcome feedback, DrugHarness induces action hypotheses with observable applicability conditions, recommended actions and supporting evidence. An independent review agent evaluates candidate skills derived from these hypotheses through source verification and, when needed, targeted execution trials. Admitted skills guide subsequent tasks and are revised through feedback. Evaluation on MolBench and SMDD-Bench demonstrates capabilities in molecular screening, optimization and constrained design. Without evolution, DrugHarness exceeds reported MolClaw-CC results by 10.8 percentage points in affinity-comparison accuracy and 55% in mean top-three active hits on MolBench. Retrospective evaluation on skill-development tasks shows that evolution increases Qwen's affinity-comparison accuracy from 62.2% to 81.1% and optimization success from 79.5% to 87.2%. In a prospective HPK1 study, DrugHarness achieves a more favorable median docking score than Biomni among system-specific candidates. A synthesized compound achieves a cellular IC50 of 14.19 nM, a 2.64-fold potency improvement over the best input reference, with activity competitive with two selected compounds designed by experienced medicinal chemists. These results support conditional skill evolution for scientific agents and demonstrate a workflow connecting computational drug design with experimental validation.

arXiv:2610.23722v1 Announce Type: new Abstract: Understanding and simulating how subjective cognition and mental states emerge, evolve, and shape behavior is essential for advancing artificial intelligence toward deeper social cognition and general intelligence. Existing large language models (LLMs) and Theory of Mind (ToM) methods primarily infer mental states from linguistic information, lacking unified mechanisms for subjective world construction, cognitive-psychological interactions, dynamic evolution, and historical dependencies. This paper introduces the Mental World Model (MWM) and its implementation, the Multi-Branch Mental Evolution Architecture (MMEA), which explicitly constructs subjective worlds, models interactions between cognition and mental states, and simulates continuous mental evolution shaped by historical experiences. On DynToM and RecToM, MMEA achieves 96.48% and 94.00% accuracy, respectively, outperforming leading LLMs and specialized ToM methods. Additional experiments demonstrate improvements of 28.7, 39.3, and 16.6 percentage points in mental state and behavior prediction, long-sequence prediction, and implicit mental state inference, respectively. The results demonstrate that MMEA provides an interpretable framework for continuous mental modeling, enabling AI to move beyond surface-level semantic representations to infer individuals' underlying mental states from linguistic information and dynamically simulate their internal cognitive processes and evolution over time. MWM also provides a promising foundation for causal reasoning, personalized AI, sustained human-AI interaction, and future advances toward artificial general intelligence (AGI).

arXiv:2610.23670v1 Announce Type: new Abstract: Chain-of-Thought (CoT) monitoring offers actionable evidence for oversight AI systems, with the potential to enable early detection and intervention. However, existing approaches are focused on specific tasks, whereas the regulation of AI, particularly reasoning models, requires monitoring a broader range of tasks. We introduce Factor for CoT monitoring, a strategy that supports customizing monitoring requirements in the prompt, which enables a single monitor to cover different tasks by relying on different factors. Furthermore, we introduce two types of factors, fine-grained and coarse-grained (e.g., monitoring whether a specific email address has been leaked versus monitoring privacy leakage), to accommodate diverse user monitoring needs. Based on this, we develop a CoT monitor named OwlSight that relies solely on factor to monitor behaviors related to multiple dimensions, including capability, safety, and trustworthiness. Experiments across 15,971 reasoning trajectories show that OwlSight surpasses general-purpose LLMs by 1.32-30.57 and 11.71-27.81 points at fine and coarse granularity, respectively, and achieves state-of-the-art results on OpenAI's CoT monitorability benchmark. It also generalizes to unseen models' CoTs and remains robust to Factor rephrasings, CoT compression, and obfuscation, offering a promising paradigm for CoT monitoring that can contribute to the oversight of frontier AI.

arXiv:2610.23617v1 Announce Type: new Abstract: Identifying small-molecule structures from molecular formulas and tandem mass spectra remains a bottleneck in untargeted metabolomics and natural-product discovery. Even when database retrieval or de novo prediction misses the exact structure, the resulting candidates can provide starting points for exploring nearby structures through a few bond edits. We introduce GEMS (Guided Editing of Molecular Structures), which refines candidates through learned 2-switch bond edits that preserve the molecular formula and each atom's total valence. GEMS uses MIST, a pretrained spectrum-to-fingerprint model, to predict fingerprint probabilities once per spectrum. A neural policy compares each candidate's fingerprint with these predictions, links present features to the atoms and bonds that generate them, and scores all valid edits in one forward pass. The policy is trained on shortest edit paths between structures, so it can be pretrained on PubChem isomers without spectra and then fine-tuned with spectrum-predicted fingerprints. At inference, GEMS searches from multiple initial candidates matching the supplied molecular formula and ranks candidates by fingerprint agreement and multi-start consensus. With the target structure excluded from PubChem initialization, three edit rounds achieve Hit@1/Hit@10 of 29.64%/50.81% on NPLIB1 and 30.22%/41.33% on MassSpecGym, exceeding published baselines under comparable settings. On NPLIB1, GEMS achieves higher identification accuracy in about 3.3 minutes end to end, compared with 26.2 hours for our FRIGID run. GEMS also improves identification from generated candidates, including those refined by FRIGID. Experiments with exact target fingerprints identify fingerprint prediction error as a bottleneck in target recovery and final ranking. Deeper search recovers additional targets without retraining, with larger gains from weaker initial candidates.

arXiv:2610.23599v1 Announce Type: new Abstract: Large language model (LLM) agents tackle complex tasks through reasoning and interaction with external environments. Agent skills provide persistent, transferable capabilities that guide task planning, inform contextual decisions, support tool use, and enable executable procedures. Yet existing skill-evolution methods largely organize knowledge around skill artifacts, overlooking the functional heterogeneity within individual skills and its implications for knowledge maintenance and use. Inspired by cognitive science, we propose Cognitive Differentiation in Skill Evolution (CDSE), which evolves a unified skill through four functionally distinct yet coordinated components: Meta, Experience, Tool, and Script. CDSE extracts evidence-grounded semantic gradients from successful and failed trajectories, consolidates them by functional role, and applies component-specific updates and validation with cross-component coordination and adaptive invocation. An analysis of 500 top-ranked skill packages shows that 96.8% contain knowledge spanning at least two functional roles. Across six benchmarks, three agent models, and two execution harnesses, CDSE achieves the highest scores in all 36 settings, improving over the Base agent by 7.6 percentage points and the strongest competing method in each setting by 2.6 points on average. Ablation studies further support the importance of functional differentiation and adaptive invocation.

arXiv:2610.23598v1 Announce Type: new Abstract: Time-aware retrieval is crucial for long-horizon LLM agents to effectively leverage ever-growing long-term memory. Existing methods focus on lexical or semantic similarity, leading to target memories being crowded out by temporally mismatched yet semantically similar candidates. Even time-aware approaches inject temporal cues only during memory organization or answer generation, overlooking temporal constraints at the retrieval stage, where candidate selection occurs - the root cause of the displacement. Inspired by the temporal contiguity effect in human episodic memory, we propose TIDER (Temporal Interval-driven Dual-channel Evidence Retrieval), a time-aware agentic retrieval framework. Central to TIDER is a reinforcement learning (RL)-trained temporal interval locator that infers the temporal windows in which the evidence lies. RL optimizes window localization as a discrete, non-differentiable retrieval decision, using composite rewards to convert sparse answer supervision into fine-grained retrieval feedback. These temporal windows first define the temporal retrieval channel; the retrieved candidates are then merged with results from the semantic channel and reranked by proximity to the windows. This temporal grounding enables TIDER to retrieve temporally aligned evidence that would otherwise be drowned out by the volume of semantically similar yet temporally mismatched memories. With a lightweight 1.7B locator, TIDER achieves state-of-the-art accuracy on both long-horizon memory benchmarks - 61.52% on LifeBench (+8.82%) and 78.96% on LoCoMo (+3.66%) - which indicates that temporal cues are crucial for pinpointing target evidence amid a vast pool of semantically similar historical events in long-term daily-life memory.

arXiv:2610.23574v1 Announce Type: new Abstract: While Large Language Model (LLM) agents have demonstrated remarkable capabilities across complex tasks, they predominantly operate in isolated sessions, lacking the ability to continually learn from historical interactions or adapt to user-specific environments. Existing self-evolution paradigms often indiscriminately inject raw interaction trajectories into memory or skill modules, leading to obscured behavioral patterns and compromised update controllability. Furthermore, as foundational LLM reasoning improves, the bottleneck for agentic evolution shifts from accumulating generic knowledge to effectively managing situational experience. To address this, we propose Darwin-Claw, an environment-adaptive self-evolving framework that systematically distills episodic experiences to drive the comprehensive evolution of operational skills and durable memory. Theoretically grounded in an iterative agent-actor and evolver-critic co-adaptation, Darwin-Claw introduces a Hierarchical Experience Consolidation System that extracts fine-grained error attributions and generalizes them into dynamically updated prototype vectors. This structured situational experience serves as interaction patches for context-sensitive perception and explicit optimization signals for skill refinement. Practically, Darwin-Claw is a readily deployable, automated framework compatible with mainstream agent systems without requiring manual curation. Extensive experiments on WildClawBench demonstrate that Darwin-Claw yields substantial performance improvements, establishing a controllable and stable pathway for the continual, user-centric adaptation of autonomous agents in real-world ecosystems.

arXiv:2610.23554v1 Announce Type: new Abstract: Large language model agents increasingly rely on skills to extend their capabilities in complex tasks. However, scalable skill use requires Selective Skill Exposure (SSE): providing relevant procedural content when needed while avoiding unnecessary exposure that may disrupt reasoning. Existing paradigms fall short in complementary ways. Progressive disclosure exposes metadata for a growing skill library, introducing context pollution; retrieval limits catalog exposure, but static retrieval from the initial task query may be misaligned with capability needs that emerge during reasoning and may still inject unnecessary skills. We propose SkillBrowser, a Meta-Skill-managed framework that enables an agent to identify current capability needs, formulate targeted queries, and selectively load skills on demand. Across six SRA-Bench subsets and five LLMs, SkillBrowser improves aggregate accuracy over static retrieval and LLM-based selection, including multi-step tool use, and mitigates accuracy degradation on already-solvable instances. Benefits remain model- and task-dependent, with under-invocation of useful skills and additional latency as key limitations. These results demonstrate the viability of Meta-Skill-managed SSE for scalable skill repositories.

arXiv:2610.23525v1 Announce Type: new Abstract: Large language models (LLMs) are known to exhibit sycophancy by adjusting their responses toward users' expressed views. However, real users often justify their opinions through reasons, personal experiences, causal explanations, and broader narratives, raising the question of whether such narratives can further steer model judgments. We construct a controlled benchmark of 500 debatable questions across ten domains, where the user stance is held fixed while its justification is systematically varied without introducing new task-relevant evidence. Each question is instantiated under 11 matched conditions: one neutral baseline and five mirrored narrative levels for each of two opposing positions, yielding 5,500 evaluation instances. We evaluate seven LLMs and observe substantial differences in narrative-induced agreement. The effect is not monotonic with narrative elaboration: personal experience can reduce agreement, whereas causal framing and worldview-based synthesis increase it. Controlled GPT-5.1 ablations further show that causal framing produces the strongest positive effect, while claim-preserving bullet presentation also increases agreement over paragraph form. These findings suggest that sycophancy is shaped not only by user stance, but also by how supporting explanations are structured and presented.

arXiv:2610.23511v1 Announce Type: new Abstract: Locally deployed large language models (LLMs) can reduce reliance on remote cloud services for natural language smart building automation, but backend-facing processing requires correct outcome selection, alignment with local capabilities, and valid structured outputs. We investigate whether a complete outcome-specific prompting design improves compact-model outputs beyond generic route-then-generate prompting. The proposed LocalIntent approach routes requests to ordinary or persistent-rule branches: the former produces commands, clarifications, or rejections, while the latter generates trigger-action rules, followed by deterministic validation. We evaluate four locally executed Gemma and Qwen models spanning 2B-9B parameters on 101 non-persistent and 54 persistent-rule records, comparing Monolithic prompting, generic two-stage prompting, LocalIntent, and validation-guided repair. Across the evaluated datasets, LocalIntent achieves higher intent understanding, device identification, and action/parameter correctness than generic two-stage prompting, while clarification/mode correctness remains model-dependent. The largest gains occur for rules, where LocalIntent improves intent understanding from 26.4% to 80.6%, device identification from 59.3% to 84.7%, rule-mode correctness from 49.1% to 98.6%, and action/parameter correctness from 5.6% to 44.9%. For non-persistent requests, pooled gains are smaller: intent understanding increases from 39.6% to 53.2%, and action/parameter correctness from 30.7% to 42.8%.

arXiv:2610.23465v1 Announce Type: new Abstract: Graph Large Language Models (GraphLLMs) enable powerful semantic understanding and reasoning over Text-Attributed Graphs (TAGs), while their semantic reasoning may exhibit vulnerabilities to perturbations in node text and graph structure under adversarial attack evaluation. Existing attacks typically construct textual and structural perturbations in separate stages guided by distinct realization intents. However, this separation results in attack-intent fragmentation, causing semantic incoherence between the two perturbation types, thereby undermining attack stealth and making them easier for GraphLLMs to identify and disregard, ultimately weakening attack effectiveness. To avoid attack-intent fragmentation, we propose the Graph Attack Primitive (GAP), an atomic semantic representation that unifies textual and structural perturbations under a coherent attack intent. By carefully calibrating the semantic composition of a GAP, we can achieve strong attack effectiveness while maintaining sufficient attack stealth. Furthermore, we introduce S-GAP (Stealthy GAP), a multi-agent framework that iteratively refines the semantic content of the GAP. The framework unifies GAP planning and realization and continuously refines this process through surrogate evaluation and textual feedback. Extensive experiments across four datasets, three GraphLLMs, and two attack settings show that S-GAP improves ASR over the strongest baselines by 7.02% on average while producing more relationally plausible perturbations, exposing critical vulnerabilities in current GraphLLMs and motivating more robust defenses.

arXiv:2610.23449v1 Announce Type: new Abstract: AI agents have increasingly interacted with external environments by invoking tools, with Model Context Protocol (MCP) emerging as a standard interface for connecting agents to heterogeneous tools and services. As organizations deploy agents at scale, MCP gateways have become a critical middleware layer for aggregating, governing, and shaping the tool surface exposed to agents. Despite the growing importance of MCP gateways in agentic systems, no prior work has systematically studied how gateway design affects agent capability, efficiency, and security. To address this gap, we introduce GatewayBench, the first unified evaluation framework and benchmark for MCP gateways. We characterize gateway architectures into two major paradigms: flattened gateways and hierarchical gateways. GatewayBench comprises 524 tasks across six domains, together with a pool of 11,118 real-world tools from 251 authentic MCP servers. To emulate large-scale deployments, we systematically inject task-irrelevant tools sampled from this pool into each agent environment, enabling controlled evaluation as the accessible tool surface scales. Based on GatewayBench, we conduct extensive experiments across seven widely deployed MCP gateways and diverse agent configurations, covering both benign and adversarial tasks. Our results reveal substantial differences across gateway designs in task completion, tool-use efficiency, and resilience to attacks, and further demonstrate that these effects interact strongly with the underlying model and agent harness. These findings highlight the MCP gateway as a consequential yet underexplored component of the agentic AI stack. By enabling controlled evaluation of gateway architectures under realistic tool ecosystems, GatewayBench provides both practical guidance for MCP gateway design and a rigorous testbed for developing more capable, efficient, and secure agentic systems.

arXiv:2610.23443v1 Announce Type: new Abstract: Efficient expert routing is a fundamental challenge in Mixture-of-Experts (MoE) systems, particularly for heterogeneous collections of independently trained Large Language Mod els (LLMs). Existing routing approaches typically rely on jointly trained gating networks, prompt-based predictors, or computationally expensive multi-model inference, limiting their flexibility and efficiency. This paper presents ScoutRoute, a lightweight post-hoc routing framework that predicts expert competence using internal language model signals extracted from a single forward pass through an inexpensive scout model. Hidden-state representations are used to estimate cross-model competence through lightweight logistic probes, while logit-derived confidence measures are incorporated within a domain-aware routing strategy for efficient expert selec tion without modifying the underlying language models. ScoutRoute isevaluatedon fiveopen-weightlanguagemodels across fourbenchmark datasets covering mathematical reasoning, code generation, commonsense reasoning, and multidis ciplinary knowledge. Experimental results show that ScoutRoute consistently outperforms individual routing signals while requiring only a single scout-model inference. The proposed competence probes also achieve superior calibration compared with conventional confidence measures, demonstrating that internal language model representations provide transferable information for accurate and efficient expert routing across heterogeneous language models

arXiv:2610.23436v1 Announce Type: new Abstract: We study how to improve decision policies from observational data to generate better actions when actions are complex, structured objects, such as text messages or images. This task is subject to two major challenges: (i) action-level overlap is often too weak for reliable off-policy evaluation and improvement, and (ii) generating new structured actions often requires expensive training or fine-tuning (e.g., of an LLM) and can be ill-defined due to information loss in action representations. To address both, we propose PolicyLift, a three-stage framework for generative policy improvement with structured actions from observational data. In Stage 1, PolicyLift learns a small set of discrete action codes that capture high-level strategies in the observed action space and are tailored to support policy improvement under limited overlap. In Stage 2, it learns a context-dependent policy over these action codes. At deployment time, Stage 3 "lifts" the learned code-level policy back to the original action space by generating actions from the historical behavior system in a code-conditioned way. We show theoretically that improving the policy over action codes guarantees improvement of the induced policy in the original action space. We demonstrate PolicyLift across experiments in synthetic and real-world text generation tasks with consistent policy improvements over the behavior policy.

arXiv:2610.23362v1 Announce Type: new Abstract: Modern LLM applications rely on runtime monitors that inspect tool calls, traces, streams, detector outputs, and verifier inputs. This creates an interface-reliability problem: a framework path may remain operational while policy-relevant evidence never reaches its decision point. In one representative case, a regex detector returned a positive match, but the framework stranded the result before the block decision. This differs from jailbreaks and detector errors because the evidence is already recognized yet disconnected from enforcement. We study this repair-boundary signature with canary contracts: parent/fixed confirmation units that place a known payload only on the changed evidence surface and record monitor visibility together with the downstream decision for action-boundary cases. Applying the protocol to public framework repairs, we confirm 18 evidence-path failures across 11 LLM or agent safety project groups and four implementation ecosystems. Nine are established-boundary repairs, eight are new-surface policy-coverage gaps, and one is a boundary-only evidence case. Fourteen reach E1 enforcement boundaries: seven native action outcomes, six configured enforcement boundaries, and one synthetic-consumer consequence. The remaining cases affect verifier, safety-prompt, or observability channels. The cases form carrier, adapter, authority, and surface families and show how ordinary application behavior can remain intact while a safety-specific evidence path misses its decision. Exact revisions, deterministic outcomes, negative controls, and a frozen prospective audit document the confirmation rule. Monitor assumptions therefore need regression tests at the schemas, streams, tools, and adapters that frameworks evolve.

arXiv:2610.23345v1 Announce Type: new Abstract: Self-supervised representation learning has advanced time series forecasting by capturing robust features from unlabeled data. However, existing contrastive and masking-based methods often struggle to explicitly model the underlying temporal flow, either by treating time lag as noise or by disrupting the inherent temporal dynamics essential for forecasting. To address these limitations, we propose OliO (**O**DE-based **Li**near Transition **O**perator), a plug-and-play self-supervised learning method that learns bidirectional temporal flows as a continuous and structurally consistent dynamical system. OliO introduces a transition operator derived from linear Ordinary Differential Equations (ODEs) to align latent representations across arbitrary time shifts. By imposing a strictly upper triangular constraint on the transition matrix, we mathematically ensure numerical stability and enforce a robust polynomial boundary that effectively captures long-term dependencies while preventing the exponential divergence typically found in unconstrained ODE-based models. This structural constraint induces a temporally coherent representation space that preserves the underlying flow essential for accurate forecasting. Extensive experiments across various backbone architectures and benchmarks demonstrate that OliO achieves significant performance gains, providing Mean Squared Error (MSE) reductions of up to 5.75% over the most competitive grid-searched SOTA baselines. The code is available at *https://github.com/eai-lab/OliO*

arXiv:2610.23342v1 Announce Type: new Abstract: Tool-augmented language-model agents rely on interface text: tool descriptions, argument schemas, and the candidate tool list shown at inference time. These interfaces often change after deployment even when the underlying tool semantics remain fixed, creating a practical reliability problem for function-calling systems. We study this failure mode as interface drift and evaluate whether a lightweight, training-free repair layer can recover robustness without retraining the base model. Our method, SchemaShield-Lite, combines schema validation, candidate-set retry for missing tool names, and one-shot constrained repair. On Qwen3.5-9B, it raises DICE-300 accuracy from 0.717 to 0.813 and BFCL-200 accuracy from 0.580 to 0.805, recovering 19/22 and 33/45 drift-induced failures with no observed repair harms. Naive retry does not explain the gains. Ablations show that candidate-set drift, especially distractor tools, accounts for most observed damage, while description and schema edits alone are less harmful. The results position validation-and-repair as a practical robustness layer for deployed LLM-agent tool use.

arXiv:2610.23317v1 Announce Type: new Abstract: Enterprise data analysis requires agents to connect analytical requests with knowledge distributed across databases, business documents, and existing example tasks. Without an explicit representation of this knowledge, an agent may produce incorrect analytical results and cannot reliably incorporate feedback. We present AgentOnto, an ontology-guided LLM agent for enterprise data analytics. AgentOnto organizes heterogeneous enterprise knowledge into an ontology that directly guides analysis and incorporates confirmed feedback. Iterative Ontology Preparation further improves the ontology through self-generated analysis tasks. We evaluate AgentOnto on two public data sources. AgentOnto substantially outperforms representative methods, while module-level evaluations confirm the effectiveness of ontology construction, analysis, and updating. A real-world deployment further demonstrates its practical value in enterprise analytics. These results demonstrate that explicitly constructing, using, and updating enterprise knowledge supports reliable and adaptable data analysis.

arXiv:2610.23313v1 Announce Type: new Abstract: Long-term agent memory requires recovering answer-relevant evidence dispersed across turns and sessions. Existing systems increasingly use structured memories and adaptive retrieval, yet often pass retrieved or expanded units directly to the reader, coupling memory addressing with evidence presentation and leaving the final context redundant or incomplete. To address this gap, we propose MemCompile, a query-conditioned evidence compilation framework for long-term conversational memory. Given a query, the Address Plane locates relevant support through compact source-linked descriptors and capacity-aware Cells, while a normalization boundary resolves heterogeneous retrieval hits to stable SourcePacket identities. Its Evidence Plane then allocates a bounded evidence budget across complementary packets, admits limited additional support, and renders the retained claims associated with each selected packet into an answer-ready context. MemCompile achieves 80.52% Judge Accuracy on LoCoMo and extends the empirical quality-cost Pareto frontier to a higher-quality regime. Its strong performance on LongMemEval-S further suggests that the benefits of query-conditioned compilation generalize across long-term conversational-memory benchmarks.

arXiv:2610.23311v1 Announce Type: new Abstract: Large language models (LLMs) can generate fluent outputs that lack source support or conflict with local operational constraints. We introduce Self-Reflective Chain-of-Thought (SRCoT), a modular architecture that organizes generation as a closed Retrieve--Reflect--Revise loop. SRCoT separates environment state, persistent knowledge, accumulated experience, and short-term memory into provenance-labeled stores. BM25 retrieval supplies local context; subsequent passes expose intermediate drafts, missing-information markers, follow-up queries, and optional claim--evidence mappings. These artifacts inform retrieval, revision, clarification, or abstention decisions. We examine the architecture through qualitative, trace-based case studies in two fully synthetic settings: emergency medical services and Munich-Sim, an emergency-operations simulation. Local prototype runs on an Apple M4-family laptop with 128 GB memory illustrate source-labeled documentation, explicit gap marking, and structured dispatch-style outputs. The traces also reveal provenance-assignment errors, incomplete evidence coverage, and unsafe assumptions that remain possible despite prompting constraints. These cases demonstrate report-level inspectability and local execution, not comparative superiority, hallucination reduction, clinical validity, or operational safety. The architecture separates retrieval and control from the model interface, but behavior across different models remains to be evaluated. SRCoT is a research proof of concept requiring human review, with its principal contribution lying in an inspectable control procedure rather than a new model.