LLM Agent Orchestration

LLM: Large Language Model

Overview

LLM agent orchestration studies how to organize language models, tools, and specialized agents into systems that can solve tasks requiring multiple steps. Common approaches include sequential and hierarchical pipelines, graph-based workflows, parallel delegation, adaptive routing, and plan–execute–reflect loops, with memory and verification used to manage state and catch errors. Work is evaluated on tasks such as coding, web research, tool use, and domain workflows, using measures that include success, cost, latency, and reliability. A central open tension is that added coordination can improve difficult tasks but also increase cost and failure opportunities, and its benefits depend on the model, task structure, and quality of execution controls.

Latest papers

463 papers61 papers in the last four weeks, up 74% on the four weeks before. 0.4% of all new papers.

Apr 14, 2026

Dive into Claude Code: The Design Space of Today's and Future AI Agent Systems

Claude Code is an agentic coding tool that can run shell commands, edit files, and call external services on behalf of the user. This study describes its architecture by analyzing the publicly available source code and comparing it with two independent open-source AI agent systems, OpenClaw and Hermes Agent, that answer many of similar or even the same design questions. Our analysis identifies five human values, philosophies, and needs that motivate the architecture: human decision authority, safety, security, and privacy, reliable execution, capability amplification, and contextual adaptability. We then trace them through thirteen design principles to implementation choices. The core of the system is a simple while-loop that calls the model, runs tools, and repeats. Most of the code, however, lives in the systems around this loop: a permission system with seven modes and an ML-based classifier, a five-layer compaction pipeline for context management, four extensibility mechanisms (MCP, plugins, skills, and hooks), a subagent delegation and orchestration mechanism, and append-oriented session storage. Comparisons with OpenClaw and Hermes Agent show that the same design questions produce different answers across three deployment contexts. Claude Code emphasizes per-action safety, OpenClaw emphasizes perimeter-level access, and Hermes renders per-action approvals across many surfaces. At the runtime layer, Claude Code uses a single CLI loop, OpenClaw embeds the runtime within a gateway control plane, and Hermes uses one process whose role is set by its entry point. At the context and extension layer, Claude Code extends the context window, OpenClaw registers gateway-wide capabilities, and Hermes provides pluggable memory and model backends. We finally identify six open design directions for future agent systems, grounded in recent empirical, architectural, and policy literature.
Apr 14, 2026

Agentic Insight Generation in VSM Simulations

Extracting actionable insights from complex value stream map simulations can be challenging, time-consuming, and error-prone. Recent advances in large language models offer new avenues to support users with this task. While existing approaches excel at processing raw data to gain information, they are structurally unfit to pick up on subtle situational differences needed to distinguish similar data sources in this domain. To address this issue, we propose a decoupled, two-step agentic architecture. By separating orchestration from data analysis, the system leverages progressive data discovery infused with domain expert knowledge. This architecture allows the orchestration to intelligently select data sources and perform multi-hop reasoning across data structures while maintaining a slim internal context. Results from multiple state-of-the-art large language models demonstrate the framework's viability: with top-tier models achieving accuracies of up to 86% and demonstrating high robustness across evaluation runs.
Apr 13, 2026

Aethon: A Reference-Based Replication Primitive for Constant-Time Instantiation of Stateful AI Agents

The transition from stateless model inference to stateful agentic execution is reshaping the systems assumptions underlying modern AI infrastructure. While large language models have made persistent, tool-using, and collaborative agents technically viable, existing runtime architectures remain constrained by materialization-heavy instantiation models that impose significant latency and memory overhead. This paper introduces Aethon, a reference-based replication primitive for near-constant-time instantiation of stateful AI agents. Rather than reconstructing agents as fully materialized objects, Aethon represents each instance as a compositional view over stable definitions, layered memory, and local contextual overlays. By shifting instantiation from duplication to reference, Aethon decouples creation cost from inherited structure. We present the conceptual framework, system architecture, and memory model underlying Aethon, including layered inheritance and copy-on-write semantics. We analyze its implications for complexity, scalability, multi-agent orchestration, and enterprise governance. We argue that reference-based instantiation is not merely an optimization, but a more appropriate systems abstraction for production-scale agentic software. Aethon points toward a new class of AI infrastructure in which agents become lightweight, composable execution identities that can be spawned, specialized, and governed at scale.
Apr 13, 2026

A Framework for Longitudinal Health AI Agents

Although artificial intelligence (AI) agents are increasingly proposed to support potentially longitudinal health tasks, such as symptom management, behavior change, and patient support, most current implementations fall short of facilitating user intent and fostering accountability. This contrasts with prior work on supporting longitudinal needs, both within and beyond clinical settings, where follow-up, coherent reasoning, and sustained alignment with individuals' goals are critical for both effectiveness and safety. In this paper, we draw on established clinical and personal health informatics frameworks to define what it would mean to orchestrate longitudinal health interactions with AI agents. We propose a multi-layer framework and corresponding agent architecture that operationalizes adaptation, coherence, continuity, and agency across repeated interactions. Through representative use cases, we demonstrate how longitudinal agents can maintain meaningful engagement, adapt to evolving goals, and support safe, personalized decision-making over time. Our findings underscore both the promise and the complexity of designing systems capable of supporting health trajectories beyond isolated interactions, and we offer guidance for future research and development in multi-session, user-centered health AI.
Apr 13, 2026

λAλ_A: A Typed Lambda Calculus for LLM Agent Composition

Existing LLM agent frameworks lack formal semantics: there is no principled way to determine whether an agent configuration is well-formed or will terminate. We present λAλ_A, a typed lambda calculus for agent composition that extends the simply-typed lambda calculus with oracle calls, bounded fixpoints (the ReAct loop), probabilistic choice, and mutable environments. We prove type safety, termination of bounded fixpoints, and soundness of derived lint rules, with full Coq mechanization (1,519 lines, 42 theorems, 0 Admitted). As a practical application, we derive a lint tool that detects structural configuration errors directly from the operational semantics. An evaluation on 835 real-world GitHub agent configurations shows that 94.1% are structurally incomplete under λAλ_A, with YAML-only lint precision at 54%, rising to 96--100% under joint YAML+Python AST analysis on 175 samples. This gap quantifies, for the first time, the degree of semantic entanglement between declarative configuration and imperative code in the agent ecosystem. We further show that five mainstream paradigms (LangGraph, CrewAI, AutoGen, OpenAI SDK, Dify) embed as typed λAλ_A fragments, establishing λAλ_A as a unifying calculus for LLM agent composition.
Apr 13, 2026

Context Kubernetes: Declarative Orchestration of Enterprise Knowledge for Agentic AI Systems

We introduce Context Kubernetes, an architecture for orchestrating enterprise knowledge in agentic AI systems, with a prototype implementation and eight experiments. The core observation is that delivering the right knowledge, to the right agent, with the right permissions, at the right freshness -- across an entire organization -- is structurally analogous to the container orchestration problem Kubernetes solved a decade ago. We formalize six core abstractions, a YAML-based declarative manifest for knowledge-architecture-as-code, a reconciliation loop, and a three-tier agent permission model where agent authority is always a strict subset of human authority. On synthetic seed data, we compare four governance baselines of increasing strength: ungoverned RAG, ACL-filtered retrieval, RBAC-aware routing, and the full architecture. Each layer contributes a different capability: ACL filtering eliminates cross-domain leaks, intent routing reduces noise by 19 percentage points, and only the three-tier model blocks all five tested attack scenarios -- the one attack RBAC misses is an agent sending confidential pricing via email, which RBAC cannot distinguish from ordinary email. TLA+ model-checking verifies safety properties across 4.6 million reachable states with zero violations. A survey of four major platforms (Microsoft, Salesforce, AWS, Google) documents that none architecturally isolates agent approval channels. We identify four properties that make context orchestration harder than container orchestration, and argue these make the solution more valuable.
Apr 13, 2026

From Agent Loops to Structured Graphs:A Scheduler-Theoretic Framework for LLM Agent Execution

The dominant paradigm for building LLM based agents is the Agent Loop, an iterative cycle where a single language model decides what to do next by reading an ever growing context window. This paradigm has three structural weaknesses: implicit dependencies between steps, unbounded recovery loops, and mutable execution history that complicates debugging. We characterize the Agent Loop as a single ready unit scheduler: at any moment, at most one executable unit is active, and the choice of which unit to activate comes from opaque LLM inference rather than an inspectable policy. This perspective places Agent Loops and graph based execution engines on a single semantic continuum. We propose SGH, Structured Graph Harness, which lifts control flow from implicit context into an explicit static DAG. SGH makes three commitments: execution plans are immutable within a plan version, planning execution and recovery are separated into three layers, and recovery follows a strict escalation protocol. These choices trade some expressiveness for controllability, verifiability, and implementability. Our contributions are fourfold: a scheduler unified framework that applies classical scheduling theory to LLM agent execution and identifies challenges introduced by non deterministic LLM nodes; a trade off analysis of controllability, expressiveness, and implementability across 70 surveyed systems; a formal specification including a node state machine with termination and soundness guarantees; and an attributable experimental framework with a seven group design for future validation. This is a position paper and design proposal. We provide a theoretical framework, design analysis, and experimental protocol, not a production implementation or empirical results.
Apr 11, 2026

Authoring for Living Worlds: Tool-Constrained LLM Agents for Executable Multi-Actor Scenarios

Authoring a multi-actor scenario for a living 3D world, where every action changes its state, and each action's validity depends on the state accumulated before it, demands the freedom of storytelling and the rigor of simulation at once. We author such scenarios with LLM agents, as Graphs of Events in Space and Time (GESTs) that a simulation engine executes deterministically into narrative videos with per-frame spatial, temporal, and semantic ground truth. A staged pipeline driving a flagship LLM, the standard design in video generation, failed outright: the model violates rules stated verbatim in its prompt, and cannot track the dynamic world state. We answer with a constraint-enforcing tool layer: our Director and Scene Builder agents explore the world's capabilities page by page and build every scene through operations checked against simulator state, so every specification they emit is valid by construction. Because we generate each seed text from an existing scenario graph, we can measure reconstruction: the agent authors its own graph from the text alone, yet matches the original at 0.83 F1 on its events, each action with its participants (0.55 for a random scenario of the same kind), and 0.77 on their ordering (0.43 random). End to end: the standard staged pipeline produced 0 executable specifications in 50 attempts; our agents, driving a budget model, execute 20 of 25 (80%), and are, to our knowledge, the first to exercise the full expressive capacity of GEST.
Apr 11, 2026

WaterAdmin: Orchestrating Community Water Distribution Optimization via AI Agents

We study the operation of community water systems, where pumps and valves must be scheduled to reliably meet water demands while minimizing energy consumption. While existing optimization-based methods are effective under well-modeled environments, real-world community scenarios exhibit highly dynamic contexts-such as human activities, weather variations, etc-that significantly affect water demand patterns and operational targets across different zones. Traditional optimization approaches struggle to aggregate and adapt to such heterogeneous and rapidly evolving contextual information in real time. While Large Language Model (LLM) agents offer strong capabilities for understanding heterogeneous community context, they are not suitable for directly producing reliable real-time control actions. To address these challenges, we propose a bi-level AI-agent-based framework, WaterAdmin, which integrates LLM-based community context abstraction at the upper level with optimization-based operational control at the lower level. This design leverages the complementary strengths of both paradigms to enable adaptive and reliable operation. We implement WaterAdmin on the hydraulic simulation platform EPANET and demonstrate superior performance in maintaining pressure reliability and reducing energy consumption under highly dynamic community contexts.
Apr 10, 2026

In-situ process monitoring for defect detection in wire-arc additive manufacturing: an agentic AI approach

AI agents are being increasingly deployed across a wide range of real-world applications. In this paper, we propose an agentic AI framework for in-situ process monitoring for defect detection in wire-arc additive manufacturing (WAAM). The autonomous agent leverages a WAAM process monitoring dataset and a trained classification tool to build AI agents and uses a large language model (LLM) for in-situ process monitoring decision-making for defect detection. A processing agent is developed based on welder process signals, such as current and voltage, and a monitoring agent is developed based on acoustic data collected during the process. Both agents are tasked with identifying porosity defects from processing and monitoring signals, respectively. Ground truth X-ray computed tomography (XCT) data are used to develop classification tools for both the processing and monitoring agents. Furthermore, a multi-agent framework is demonstrated in which the processing and monitoring agents are orchestrated together for parallel decision-making on the given task of defect classification. Evaluation metrics are proposed to determine the efficacy of both individual agents, the combined single-agent, and the coordinated multi-agent system. The multi-agent configuration outperforms all individual-agent counterparts, achieving a decision accuracy of 91.6% and an F1 score of 0.821 on decided runs, across 15 independent runs, and a reasoning quality score of 3.74 out of 5. These in-situ process monitoring agents hold significant potential for autonomous real-time process monitoring and control toward building qualified parts for WAAM and other additive manufacturing processes.
Apr 10, 2026

EpiAgent: An Agent-Centric System for Ancient Inscription Restoration

Ancient inscriptions, as repositories of cultural memory, have suffered from centuries of environmental and human-induced degradation. Restoring their intertwined visual and textual integrity poses one of the most demanding challenges in digital heritage preservation. However, existing AI-based approaches often rely on rigid pipelines, struggling to generalize across such complex and heterogeneous real-world degradations. Inspired by the skill-coordinated workflow of human epigraphers, we propose EpiAgent, an agent-centric system that formulates inscription restoration as a hierarchical planning problem. Following an Observe-Conceive-Execute-Reevaluate paradigm, an LLM-based central planner orchestrates collaboration among multimodal analysis, historical experience, specialized restoration tools, and iterative self-refinement. This agent-centric coordination enables a flexible and adaptive restoration process beyond conventional single-pass methods. Across real-world degraded inscriptions, EpiAgent achieves superior restoration quality and stronger generalization compared to existing methods. Our work marks an important step toward expert-level agent-driven restoration of cultural heritage. The code is available at https://github.com/blackprotoss/EpiAgent.
Apr 10, 2026

Beyond the Individual: Virtualizing Multi-Disciplinary Reasoning for Clinical Intake via Collaborative Agents

The initial outpatient consultation is critical for clinical decision-making, yet it is often conducted by a single physician under time pressure, making it prone to cognitive biases and incomplete evidence capture. Although the Multi-Disciplinary Team (MDT) reduces these risks, they are costly and difficult to scale to real-time intake. We propose Aegle, a synchronous virtual MDT framework that brings MDT-level reasoning to outpatient consultations via a graph-based multi-agent architecture. Aegle formalizes the consultation state using a structured SOAP representation, separating evidence collection from diagnostic reasoning to improve traceability and bias control. An orchestrator dynamically activates specialist agents, which perform decoupled parallel reasoning and are subsequently integrated by an aggregator into a coherent clinical note. Experiments on ClinicalBench and a real-world RAPID-IPN dataset across 24 departments and 53 metrics show that Aegle consistently outperforms state-of-the-art proprietary and open-source models in documentation quality and consultation capability, while also improving final diagnosis accuracy. Our code is available at https://github.com/HovChen/Aegle.
Apr 9, 2026

Dynamic Attentional Context Scoping: Agent-Triggered Focus Sessions for Isolated Per-Agent Steering in Multi-Agent LLM Orchestration

Multi-agent LLM orchestration systems suffer from context pollution: when N concurrent agents compete for the orchestrator's context window, each agent's task state, partial outputs, and pending questions contaminate the steering interactions of every other agent, degrading decision quality. We introduce Dynamic Attentional Context Scoping (DACS), a mechanism in which the orchestrator operates in two asymmetric modes. In Registry mode it holds only lightweight per-agent status summaries (<=200 tokens each), remaining responsive to all agents and the user. When an agent emits a SteeringRequest, the orchestrator enters Focus(a_i) mode, injecting the full context of agent a_i while compressing all other agents to their registry entries. Context isolation is agent-triggered, asymmetric, and deterministic: the context window contains exactly F(a_i) + R_{-i} during steering, eliminating cross-agent contamination without requiring context compression or retrieval. We evaluate DACS across four experimental phases totalling 200 trials: Phase 1 tests N in {3,5,10} (60 trials); Phase 2 tests agent heterogeneity and adversarial dependencies (60 trials); Phase 3 tests decision density up to D=15 (40 trials); Phase 4 uses autonomous LLM agents for free-form questions (40 trials, Claude Haiku 4.5). Across all 8 synthetic scenarios, DACS achieves 90.0--98.4% steering accuracy versus 21.0--60.0% for a flat-context baseline (p < 0.0001 throughout), with wrong-agent contamination falling from 28--57% to 0--14% and context efficiency ratios of up to 3.53x. The accuracy advantage grows with N and D; keyword matching is validated by LLM-as-judge across all phases (mean kappa=0.909). DACS outperforms the flat-context baseline by +17.2pp at N=3 (p=0.0023) and +20.4pp at N=5 (p=0.0008) in Phase 4, with the advantage growing with N confirmed by two independent judges.
Apr 7, 2026

Qualixar OS: A Universal Operating System for AI Agent Orchestration

We present Qualixar OS, the first application-layer operating system for universal AI agent orchestration. Unlike kernel-level approaches (AIOS) or single-framework tools (AutoGen, CrewAI), Qualixar OS provides a complete runtime for heterogeneous multi-agent systems spanning 10 LLM providers, 8+ agent frameworks, and 7 transports. We contribute: (1) execution semantics for 12 multi-agent topologies including grid, forest, mesh, and maker patterns; (2) Forge, an LLM-driven team design engine with historical strategy memory; (3) three-layer model routing combining Q-learning, five strategies, and Bayesian POMDP with dynamic multi-provider discovery; (4) a consensus-based judge pipeline with Goodhart detection, JSD drift monitoring, and alignment trilemma navigation; (5) four-layer content attribution with HMAC signing and steganographic watermarks; (6) universal compatibility via the Claw Bridge supporting MCP and A2A protocols with a 25-command Universal Command Protocol; (7) a 24-tab production dashboard with visual workflow builder and skill marketplace. Qualixar OS is validated by 2,821 test cases across 217 event types and 8 quality modules. On a custom 20-task evaluation suite, the system achieves 100% accuracy at a mean cost of $0.000039 per task. Source-available under the Elastic License 2.0.
Apr 7, 2026

Agentic AI-Based Joint Computing and Networking via Mixture of Experts and Large Language Models

Future sixth-generation (6G) mobile networks are envisioned to be equipped with a diverse set of powerful, yet highly specialized, optimization experts. Such a promising vision is concurrently expected to give rise to the need for scalable mechanisms that can select, combine, and orchestrate such experts based on high-level intent and uncertainty descriptions. In this paper, we propose an agentic artificial intelligence (AI)-based network optimization framework that integrates mixture of experts (MoE) architectures with large language models (LLMs). Under the proposed framework, the employed LLM acts as a semantic gate to reason over operator objectives and dynamically compose suitable optimization agents. The proposed framework is formulated in a model-agnostic manner and bridges human-readable network intents with low-level resource allocation decisions, enabling flexible optimization across heterogeneous objectives and operating conditions. As a representative instantiation, we apply the framework to a joint communication and computing network and design a library of specialized optimization experts covering throughput, fairness, and delay-driven objectives under both regular and robust conditions. Numerical simulations demonstrate that the proposed agentic MoE framework consistently achieves near-optimal performance compared to exhaustive expert combinations while outperforming individual experts across diverse objectives, including delay minimization and throughput maximization.
Apr 7, 2026

COSMO-Agent: Tool-Augmented Agent for Closed-loop Optimization,Simulation,and Modeling Orchestration

Iterative industrial design-simulation optimization is bottlenecked by the CAD-CAE semantic gap: translating simulation feedback into valid geometric edits under diverse, coupled constraints. To fill this gap, we propose COSMO-Agent (Closed-loop Optimization, Simulation, and Modeling Orchestration), a tool-augmented reinforcement learning (RL) framework that teaches LLMs to complete the closed-loop CAD-CAE process. Specifically, we cast CAD generation, CAE solving, result parsing, and geometry revision as an interactive RL environment, where an LLM learns to orchestrate external tools and revise parametric geometries until constraints are satisfied. To make this learning stable and industrially usable, we design a multi-constraint reward that jointly encourages feasibility, toolchain robustness, and structured output validity. In addition, we contribute an industry-aligned dataset that covers 25 component categories with executable CAD-CAE tasks to support realistic training and evaluation. Experiments show that COSMO-Agent training substantially improves small open-source LLMs for constraint-driven design, exceeding large open-source and strong closed-source models in feasibility, efficiency, and stability.
Apr 5, 2026

meta-pipe: An LLM-agent pipeline for end-to-end automated systematic review and meta-analysis

Objective: To describe the architecture and design rationale of meta-pipe, an open-source large language model (LLM)-agent pipeline that integrates the complete systematic review and meta-analysis (SR/MA) workflow -- from literature search through statistical analysis, manuscript generation, and quality assurance -- with mandatory human oversight at critical decision points. Study Design and Setting: We developed a 10-stage modular pipeline integrating Claude (Anthropic; Opus 4 for reasoning, Haiku 3.5 for classification) for LLM-assisted screening and extraction, Python (~3,600 lines of code) for automation, R (meta, metafor, gemtc, netmeta) for statistical analysis, and Quarto for manuscript rendering. Five mandatory human decision points enforce oversight. We systematically compared meta-pipe's capabilities with five existing SR automation tools based on published documentation as of March 2026. Results: meta-pipe offers four capabilities not available in any single existing tool: automated manuscript generation from analysis outputs, semi-automated GRADE assessment, overclaim detection (12 predefined patterns), and dual-paradigm network meta-analysis (Bayesian and frequentist). Estimated API cost is $15-30 per typical 5-10 study review. No validation data are reported; this is a system description, not a validation study. Conclusion: End-to-end AI-assisted evidence synthesis is architecturally feasible as an open-source tool with mandatory human oversight. Formal validation reproducing published Cochrane reviews is underway and essential before routine use.
Apr 4, 2026

Beyond Retrieval: Modeling Confidence Decay and Deterministic Agentic Platforms in Generative Engine Optimization

Generative Engine Optimization (GEO) is rapidly reshaping digital marketing paradigms in the era of Large Language Models (LLMs). However, current GEO strategies predominantly rely on Retrieval-Augmented Generation (RAG), which inherently suffers from probabilistic hallucinations and the "zero-click" paradox, failing to establish sustainable commercial trust. In this paper, we systematically deconstruct the probabilistic flaws of existing RAG-based GEO and propose a paradigm shift towards deterministic multi-agent intent routing. First, we mathematically formulate Semantic Entropy Drift (SED) to model the dynamic decay of confidence curves in LLMs over continuous temporal and contextual perturbations. To rigorously quantify optimization value in black-box commercial engines, we introduce the Isomorphic Attribution Regression (IAR) model, leveraging a Multi-Agent System (MAS) probe with strict human-in-the-loop physical isolation to enforce hallucination penalties. Furthermore, we architect the Deterministic Agent Handoff (DAH) protocol, conceptualizing an Agentic Trust Brokerage (ATB) ecosystem where LLMs function solely as intent routers rather than final answer generators. We empirically validate this architecture using EasyNote, an industrial AI meeting minutes product by Yishu Technology. By routing the intent of "knowledge graph mapping on an infinite canvas" directly to its specialized proprietary agent via DAH, we demonstrate the reduction of vertical task hallucination rates to near zero. This work establishes a foundational theoretical framework for next-generation GEO and paves the way for a well-ordered, deterministic human-AI collaboration ecosystem.
Apr 3, 2026

Inside the Scaffold: A Source-Code Taxonomy of Coding Agent Architectures

LLM-based coding agents can localize bugs, generate patches, and run tests with diminishing human oversight, yet the scaffolding code that surrounds the language model (the control loop, tool definitions, state management, and context strategy) remains poorly understood. Existing surveys classify agents by abstract capabilities (tool use, planning, reflection) that cannot distinguish between architecturally distinct systems, and trajectory studies observe what agents do without examining the scaffold code that determines why. This paper presents a source-code-level architectural taxonomy derived from analysis of 13 open-source coding agent scaffolds at pinned commit hashes. Each agent is characterized across 12 dimensions organized into three layers: control architecture, tool and environment interface, and resource management. The analysis reveals that scaffold architectures resist discrete classification: control strategies range from fixed pipelines to Monte Carlo Tree Search, tool counts range from 0 to 37, and context compaction spans seven distinct strategies. Five loop primitives (ReAct, generate-test-repair, plan-execute, multi-attempt retry, tree search) function as composable building blocks that agents layer in different combinations; 11 of 13 agents compose multiple primitives rather than relying on a single control structure. Dimensions converge where external constraints dominate (tool capability categories, edit formats, execution isolation) and diverge where open design questions remain (context compaction, state management, multi-model routing). All taxonomic claims are grounded in file paths and line numbers, providing a reusable reference for researchers studying agent behavior and practitioners designing new scaffolds.
Apr 2, 2026

MolClaw: An Autonomous Agent with Hierarchical Skills for Drug Molecule Evaluation, Screening, and Optimization

Computational drug discovery, particularly the complex workflows of drug molecule screening and optimization, requires orchestrating dozens of specialized tools in multi-step workflows, yet current AI agents struggle to maintain robust performance and consistently underperform in these high-complexity scenarios. Here we present MolClaw, an autonomous agent that leads drug molecule evaluation, screening, and optimization. It unifies over 30 specialized domain resources through a three-tier hierarchical skill architecture (70 skills in total) that facilitates agent long-term interaction at runtime: tool-level skills standardize atomic operations, workflow-level skills compose them into validated pipelines with quality check and reflection, and a discipline-level skill supplies scientific principles governing planning and verification across all scenarios in the field. Additionally, we introduce MolBench, a benchmark comprising molecular screening, optimization, and end-to-end discovery challenges spanning 8 to 50+ sequential tool calls. MolClaw achieves state-of-the-art performance across all metrics, and ablation studies confirm that gains concentrate on tasks that demand structured workflows while vanishing on those solvable with ad hoc scripting, establishing workflow orchestration competence as the primary capability bottleneck for AI-driven drug discovery.
Apr 2, 2026

PHMForge: Evaluating LLM Agents on Industrial Prognostics through MCP-Native, Algorithm-Grounded Tools

LLM agents are beginning to invoke industrial asset-management tools through the Model Context Protocol (MCP), yet whether they can act reliably on this substrate for safety-critical Prognostics and Health Management (PHM) is unanswered. Prior benchmarks conflate protocol fluency with reasoning, instrumentation failures with agent failures, and tool use with tool retrieval. We introduce PHMForge, an evaluation environment that closes each conflation. PHMForge ships 99 SME-authored scenarios across eight industrial asset classes spanning rotating equipment, aero-engines, and lithium-ion cells, on public datasets including NASA PCoE, served through 39 MCP-native tools wrapping published PHM algorithms (C-MAPSS, ISO~10816, Arrhenius capacity-fade models, time-series foundation models). Krippendorff's α∈[0.74, 0.82]α\in [0.74,\,0.82] on a 30-scenario stratified rotating-equipment/aero-engine sample; the battery extension is single-rater. Across three agentic frameworks and six LLM backbones, the strongest configuration reaches 80.8% pass@1, with the residual gap concentrated in orchestration and tool-sequencing errors. Crucially, an architectural ablation shows that replacing MCP execution with text-based Retrieval-Augmented Generation (RAG) over telemetry-equivalent evidence collapses Remaining Useful Life pass-all-3 from 100% to 20% (5/5 vs.\ 1/5) on the battery class, exposing the structural limits of static retrieval for prognostic computation. Trajectory decomposition shows orchestration errors dominate failures across backbones, while schema-invalid tool calls concentrate in smaller open-weight models. Frontier LLMs are stronger at calling tools than at planning when to call them. PHMForge is open-sourced with deterministic evaluators, a public leaderboard, and a datasheet.
Apr 2, 2026

Agentopic: A Generative AI Agent Workflow for Explainable Topic Modeling

Agentopic is a novel agent-based workflow for explainable topic modeling that leverages the reasoning capabilities of Large Language Models (LLMs). Existing topic modeling approaches such as Latent Dirichlet Allocation (LDA) and BERTopic often lack transparency on how topics are assigned or grouped. Agentopic addresses this by using multiple agents that collaboratively perform topic identification, validation, hierarchical grouping, and natural language explanation. This design enables users to trace the reasoning behind topic assignments, enhancing interpretability without sacrificing accuracy. When seeded with topics from the British Broadcasting Corporation (BBC) dataset, Agentopic achieves an F1-score of 0.95, matching GPT-4.1, improving on LDA (0.93), and close to BERTopic (0.98). We used Agentopic to augment the BBC dataset with generated explanations to improve the dataset's richness and context. The unseeded Agentopic generated 2045 semantically coherent topics organized across six hierarchical levels, vastly enriching the original five-category structure. By embedding explainability throughout the workflow, Agentopic offers an interpretable alternative to black-box models, making it particularly valuable for crucial applications like finance and healthcare.
Apr 1, 2026

Tool-Augmented Agent for Closed-loop Optimization,Simulation,and Modeling Orchestration

Iterative industrial design-simulation optimization is bottlenecked by the CAD-CAE semantic gap: translating simulation feedback into valid geometric edits under diverse, coupled constraints. To fill this gap, we propose COSMO-Agent (Closed-loop Optimization, Simulation, and Modeling Orchestration), a tool-augmented reinforcement learning (RL) framework that teaches LLMs to complete the closed-loop CAD-CAE process. Specifically, we cast CAD generation, CAE solving, result parsing, and geometry revision as an interactive RL environment, where an LLM learns to orchestrate external tools and revise parametric geometries until constraints are satisfied. To make this learning stable and industrially usable, we design a multi-constraint reward that jointly encourages feasibility, toolchain robustness, and structured output validity. In addition, we contribute an industry-aligned dataset that covers 25 component categories with executable CAD-CAE tasks to support realistic training and evaluation. Experiments show that COSMO-Agent training substantially improves small open-source LLMs for constraint-driven design, exceeding large open-source and strong closed-source models in feasibility, efficiency, and stability.
Mar 31, 2026

A Safety-Aware Role-Orchestrated Multi-Agent LLM Framework for Behavioral Health Communication Simulation

Single-agent large language model (LLM) systems struggle to simultaneously support diverse conversational functions and maintain safety in behavioral health communication. We propose a safety-aware, role-orchestrated multi-agent LLM framework designed to simulate supportive behavioral health dialogue through coordinated, role-differentiated agents. Conversational responsibilities are decomposed across specialized agents, including empathy-focused, action-oriented, and supervisory roles, while a prompt-based controller dynamically activates relevant agents and enforces continuous safety auditing. Using semi-structured interview transcripts from the DAIC-WOZ corpus, we evaluate the framework with scalable proxy metrics capturing structural quality, functional diversity, and computational characteristics. Results illustrate clear role differentiation, coherent inter-agent coordination, and predictable trade-offs between modular orchestration, safety oversight, and response latency when compared to a single-agent baseline. This work emphasizes system design, interpretability, and safety, positioning the framework as a simulation and analysis tool for behavioral health informatics and decision-support research rather than a clinical intervention.
Mar 31, 2026

One Panel Does Not Fit All: Case-Adaptive Multi-Agent Deliberation for Clinical Prediction

Large language models applied to clinical prediction exhibit case-level heterogeneity: simple cases yield consistent outputs, while complex cases produce divergent predictions under minor prompt changes. Existing single-agent strategies sample from one role-conditioned distribution, and multi-agent frameworks use fixed roles with flat majority voting, discarding the diagnostic signal in disagreement. We propose CAMP (Case-Adaptive Multi-agent Panel), where an attending-physician agent dynamically assembles a specialist panel tailored to each case's diagnostic uncertainty. Each specialist evaluates candidates via three-valued voting (KEEP/REFUSE/NEUTRAL), enabling principled abstention outside one's expertise. A hybrid router directs each diagnosis through strong consensus, fallback to the attending physician's judgment, or evidence-based arbitration that weighs argument quality over vote counts. On diagnostic prediction and brief hospital course generation from MIMIC-IV across four LLM backbones, CAMP consistently outperforms strong baselines while consuming fewer tokens than most competing multi-agent methods, with voting records and arbitration traces offering transparent decision audits.
Mar 31, 2026

BotVerse: Real-Time Event-Driven Simulation of Social Agents

BotVerse is a scalable, event-driven framework for high-fidelity social simulation using LLM-based agents. It addresses the ethical risks of studying autonomous agents on live networks by isolating interactions within a controlled environment while grounding them in real-time content streams from the Bluesky ecosystem. The system features an asynchronous orchestration API and a simulation engine that emulates human-like temporal patterns and cognitive memory. Through the Synthetic Social Observatory, researchers can deploy customizable personas and observe multimodal interactions at scale. We demonstrate BotVersevia a coordinated disinformation scenario, providing a safe, experimental framework for red-teaming and computational social scientists. A video demonstration of the framework is available at https://youtu.be/eZSzO5Jarqk.
Mar 30, 2026

Heddle: A Distributed Orchestration System for Agentic RL Rollout

Agentic Reinforcement Learning (RL) enables LLMs to solve complex tasks by alternating between a data-collection rollout phase and a policy training phase. During rollout, the agent generates trajectories, i.e., multi-step interactions between LLMs and external tools. Yet, frequent tool calls induce long-tailed trajectory generation that bottlenecks rollouts. This stems from step-centric designs that ignore trajectory context, triggering three system problems for long-tail trajectory generation: queueing delays, interference overhead, and inflated per-token time. We propose Heddle, a trajectory-centric system to optimize the when, where, and how of agentic rollout execution. Heddle integrates three core mechanisms: trajectory-level scheduling using runtime prediction and progressive priority to minimize cumulative queueing; trajectory-aware placement via presorted dynamic programming and opportunistic migration during idle tool call intervals to minimize interference; and trajectory-adaptive resource manager that dynamically tunes model parallelism to accelerate the per-token time of long-tail trajectories while maintaining high throughput for short trajectories. Evaluations across diverse agentic RL workloads demonstrate that Heddle effectively neutralizes the long-tail bottleneck, achieving up to 2.5×\times higher end-to-end rollout throughput compared to state-of-the-art baselines.
Mar 30, 2026

ViviDoc: Generating Interactive Documents through Human-Agent Collaboration

Interactive documents help readers engage with complex ideas through dynamic visualization, interactive animations, and exploratory interfaces. However, creating such documents remains costly, as it requires both domain expertise and web development skills. Recent Large Language Model (LLM)-based agents can automate content creation, but directly applying them to interactive document generation often produces outputs that are difficult to control. To address this, we present ViviDoc, to the best of our knowledge the first work to systematically address interactive document generation. ViviDoc introduces a multi-agent pipeline (Planner, Styler, Executor, Evaluator). To make the generation process controllable, we provide three levels of human control: (1) the Document Specification (DocSpec) with SRTC Interaction Specifications (State, Render, Transition, Constraint) for structured planning, (2) a content-aware Style Palette for customizing writing and interaction styles, and (3) chat-based editing for iterative refinement. We also construct ViviBench, a benchmark of 101 topics derived from real-world interactive documents across 11 domains, along with a taxonomy of 8 interaction types and a 4-dimensional automated evaluation framework validated against human ratings (Pearson r > 0.84). Experiments show that ViviDoc achieves the highest content richness and interaction quality in both automated and human evaluation. A 12-person user study confirms that the system is easy to use, provides effective control over the generation process, and produces documents that satisfy users.
Mar 28, 2026

From Inference Routing to Agent Orchestration: Declarative Policy Compilation with Cross-Layer Verification

The Semantic Router DSL is a non-Turing-complete policy language deployed in production for per-request LLM inference routing: content signals (embedding similarity, PII detection, jailbreak scoring) feed into weighted projections and priority-ordered decision trees that select a model, enforce privacy policies, and produce structured audit traces -- all from a single declarative source file. Prior work established conflict-free compilation for probabilistic predicates and positioned the DSL within the Workload-Router-Pool inference architecture. This paper extends the same language from stateless, per-request routing to multi-step agent workflows -- the full path from inference gateway to agent orchestration to infrastructure deployment. The DSL compiler emits verified decision nodes for orchestration frameworks (LangGraph, OpenClaw), Kubernetes artifacts (NetworkPolicy, Sandbox CRD, ConfigMap), YANG/NETCONF payloads, and protocol-boundary gates (MCP, A2A) -- all from the same source. Because the language is non-Turing-complete, the compiler guarantees exhaustive routing, conflict-free branching, referential integrity, and audit traces structurally coupled to the decision logic. Because signal definitions are shared across targets, a threshold change propagates from inference gateway to agent gate to infrastructure artifact in one compilation step -- eliminating cross-team coordination as the primary source of policy drift. We ground the approach in four pillars -- auditability, cost efficiency, verifiability, and tunability -- and identify the verification boundary at each layer.
Mar 27, 2026

ASTER -- Agentic Science Toolkit for Exoplanet Research

The expansion of exoplanet observations has created a need for flexible, accessible, and user-friendly workflows. Transmission spectroscopy has become a key technique for probing atmospheric composition of transiting exoplanets. The analyses of these data require the combination of archival queries, literature search, the use of radiative transfer models, and Bayesian retrieval frameworks, each demanding specialized expertise. Modern large language models enable the coordinated execution of complex, multi-step tasks by AI agents with tool integration, structured prompts, and iterative reasoning. In this study we present ASTER, an Agentic Science Toolkit for Exoplanet Research. ASTER is an orchestration framework that brings LLM capability to the exoplanetary community by enabling LLM-driven interaction with integrated domain-specific tools, workflow planning and management, and support for common data analysis tasks. Currently ASTER incorporates tools for downloading planetary parameters and observational datasets from the NASA Exoplanet Archive, as well as the generation of transit spectra from the TauREx radiative transfer model, and the completion of Bayesian retrieval of planetary parameters with TauREx. Beyond tool integration, the agent assists users by proposing alternative modeling approaches, reporting potential issues and suggesting solutions, and interpretations. We demonstrate ASTER's workflow through a complete case study of WASP-39b, performing multiple retrievals using observational data available on the archive. The agent efficiently transitions between datasets, generates appropriate forward model spectra and performs retrievals. ASTER provides a unified platform for the characterization of exoplanet atmospheres. Ongoing development and community contributions will continue expanding ASTER's capabilities toward broader applications in exoplanet research.