ToolkenGPT offers the flexibility to plug in an arbitrary number of tools by expanding the set of toolkens on the fly. In addition, it improves tool use by allowing extensive demonstration data for learning the toolken embeddings.

Force field-based molecular dynamics (MD) simulations are indispensable for probing the structure, dynamics, and functions of biomolecular systems, including proteins and protein-ligand complexes. Despite their broad utility in drug discovery and protein engineering, the technical complexity of MD setup, encompassing parameterization, input preparation, and software configuration, remains a major barrier for widespread and efficient usage. Agentic LLMs have demonstrated their capacity to autonomously execute multi-step scientific processes, and to date, they have not successfully been used to automate protein-ligand MD workflows. Here, we present DynaMate, a modular multi-agent framework that autonomously designs and executes complete MD workflows for both protein and protein-ligand systems, and offers free energy binding affinity calculations with the MM/PB(GB)SA method. The framework integrates dynamic tool use, web search, PaperQA, and a self-correcting behavior. DynaMate comprises three specialized modules, interacting to plan the experiment, perform the simulation, and analyze the results. We evaluated its performance across twelve benchmark systems of varying complexity, assessing success rate, efficiency, and adaptability. DynaMate reliably performed full MD simulations, corrected runtime errors through iterative reasoning, and produced meaningful analyses of protein-ligand interactions. This automated framework paves the way toward standardized, scalable, and time-efficient molecular modeling pipelines for future biomolecular and drug design applications.

Computer-use agents face a fundamental limitation. They rely exclusively on primitive GUI actions (click, type, scroll), creating brittle execution chains prone to cascading failures. While API-driven agents harness rich capabilities through structured interfaces and tools, computer-use agents remain constrained to low-level visual interactions. We present UltraCUA, a foundation model that transcends this limitation through hybrid action-seamlessly unifying primitive GUI operations with high-level tool execution. Our innovation rests on four critical advances. First, an automated pipeline extracts and scales tool capabilities from software documentation and code repositories. Second, a synthetic data engine produces 17,000+ verifiable tasks capturing real-world computer-use complexity. Third, comprehensive hybrid action trajectory collection incorporates both GUI primitives and strategic tool calls. Fourth, a two-stage training methodology combines supervised fine-tuning with online reinforcement learning, enabling intelligent action selection between GUI and API. Evaluation with our 7B and 32B UltraCUA models reveals transformative performance gains. On OSWorld, UltraCUA achieves 22% relative improvement while executing 11% faster than existing approaches, averagely. Cross-domain validation on WindowsAgentArena demonstrates robust generalization with 21.7% success rate, surpassing Windows-trained baselines. The hybrid action paradigm proves essential, reducing error propagation while improving execution efficiency. This work establishes a scalable paradigm bridging primitive GUI interactions and high-level tool intelligence, enabling more resilient and adaptable computer use agents for diverse environments and complex real-world tasks.

We introduce Meta Agents Research Environments (ARE), a research platform for scalable creation of environments, integration of synthetic or real applications, and execution of agentic orchestrations. ARE provides simple abstractions to build complex and diverse environments, each with their own rules, tools, content, and verifiers, helping to bridge the gap between model development and real-world deployment. We also propose Gaia2, a benchmark built in ARE and designed to measure general agent capabilities. Beyond search and execution, Gaia2 requires agents to handle ambiguities and noise, adapt to dynamic environments, collaborate with other agents, and operate under temporal constraints. Unlike prior benchmarks, Gaia2 runs asynchronously, surfacing new failure modes that are invisible in static settings. Our experiments show that no system dominates across the intelligence spectrum: stronger reasoning often comes at the cost of efficiency, and budget scaling curves plateau, highlighting the need for new architectures and adaptive compute strategies. Perhaps more importantly, ARE abstractions enable continuous extension of Gaia2 to other environments, empowering the community to rapidly create new benchmarks tailored to their domains. In AI's second half, progress increasingly depends on defining meaningful tasks and robust evaluations to drive frontier capabilities forward.

This chapter argues that the reliability of agentic and generative AI is chiefly an architectural property. We define agentic systems as goal-directed, tool-using decision makers operating in closed loops, and show how reliability emerges from principled componentisation (goal manager, planner, tool-router, executor, memory, verifiers, safety monitor, telemetry), disciplined interfaces (schema-constrained, validated, least-privilege tool calls), and explicit control and assurance loops. Building on classical foundations, we propose a practical taxonomy-tool-using agents, memory-augmented agents, planning and self-improvement agents, multi-agent systems, and embodied or web agents - and analyse how each pattern reshapes the reliability envelope and failure modes. We distil design guidance on typed schemas, idempotency, permissioning, transactional semantics, memory provenance and hygiene, runtime governance (budgets, termination conditions), and simulate-before-actuate safeguards.

We investigate how large language models (LLMs) fail when operating as autonomous agents with tool-use capabilities. Using the Kamiwaza Agentic Merit Index (KAMI) v0.1 benchmark, we analyze 900 execution traces from three representative models - Granite 4 Small, Llama 4 Maverick, and DeepSeek V3.1 - across filesystem, text extraction, CSV analysis, and SQL scenarios. Rather than focusing on aggregate scores, we perform fine-grained, per-trial behavioral analysis to surface the strategies that enable successful multi-step tool execution and the recurrent failure modes that undermine reliability. Our findings show that model scale alone does not predict agentic robustness: Llama 4 Maverick (400B) performs only marginally better than Granite 4 Small (32B) in some uncertainty-driven tasks, while DeepSeek V3.1's superior reliability derives primarily from post-training reinforcement learning rather than architecture or size. Across models, we identify four recurring failure archetypes: premature action without grounding, over-helpfulness that substitutes missing entities, vulnerability to distractor-induced context pollution, and fragile execution under load. These patterns highlight the need for agentic evaluation methods that emphasize interactive grounding, recovery behavior, and environment-aware adaptation, suggesting that reliable enterprise deployment requires not just stronger models but deliberate training and design choices that reinforce verification, constraint discovery, and adherence to source-of-truth data.

Agentic AI marks a major shift in how autonomous systems reason, plan, and execute multi-step tasks. Unlike traditional single model prompting, agentic workflows integrate multiple specialized agents with different Large Language Models(LLMs), tool-augmented capabilities, orchestration logic, and external system interactions to form dynamic pipelines capable of autonomous decision-making and action. As adoption accelerates across industry and research, organizations face a central challenge: how to design, engineer, and operate production-grade agentic AI workflows that are reliable, observable, maintainable, and aligned with safety and governance requirements. This paper provides a practical, end-to-end guide for design-Email addresses: cmedawer@odu.edu We introduce a structured engineering lifecycle encompassing workflow decomposition, multi-agent design patterns, Model Context Protocol(MCP), and tool integration, deterministic orchestration, Responsible-AI considerations, and environment-aware deployment strategies. We then present nine core best practices for engineering production-grade agentic AI workflows, including tool-first design over MCP, pure-function invocation, single-tool and single-responsibility agents, externalized prompt management, Responsible-AI-aligned model-consortium design, clean separation between workflow logic and MCP servers, containerized deployment for scalable operations, and adherence to the Keep it Simple, Stupid (KISS) principle to maintain simplicity and robustness. To demonstrate these principles in practice, we present a comprehensive case study: a multimodal news-analysis and media-generation workflow. By combining architectural guidance, operational patterns, and practical implementation insights, this paper offers a foundational reference to build robust, extensible, and production-ready agentic AI workflows. Introduction The rapid advancement of Large Language Models (LLMs) [1, 2], Vision-Language Models (VLMs) [3, 4, 5], and tool-augmented reasoning has laid the foundation for a new paradigm in automation: agentic AI [6, 7]. Traditional LLM interactions follow a simple pattern in which a human provides a prompt and the model generates a response (as illustrated in the top half of Figure 1).

Large Language Model (LLM) agents have developed rapidly in recent years to solve complex real-world problems using external tools. However, the scarcity of high-quality trajectories still hinders the development of stronger LLM agents. Most existing works on multi-turn dialogue synthesis validate correctness only at the trajectory level, which may overlook turn-level errors that can propagate during training and degrade model performance. To address these limitations, we introduce ToolMind, a large-scale, high-quality tool-agentic dataset with 160k synthetic data instances generated using over 20k tools and 200k augmented open-source data instances. Our data synthesis pipeline first constructs a function graph based on parameter correlations and then uses a multi-agent framework to simulate realistic user-assistant-tool interactions. Beyond trajectory-level validation, we employ fine-grained turn-level filtering to remove erroneous or suboptimal steps, ensuring that only high-quality reasoning traces are retained. This approach mitigates error amplification during training while preserving self-corrective reasoning signals essential for robust tool-use learning. Models fine-tuned on ToolMind show significant improvements over baselines on several benchmarks.

Vision-Language Models (VLMs) have achieved remarkable success in visual question answering tasks, but their reliance on large numbers of visual tokens introduces significant computational overhead. While existing efficient VLM approaches reduce visual tokens through fixed-ratio compression, they operate passively and lack the ability to adapt to varying task requirements. This motivates a fundamental question: Can VLMs autonomously determine the minimum number of visual tokens required for each sample? Inspired by human active vision mechanisms, we introduce AdaptVision, an efficient VLM paradigm that enables adaptive visual token acquisition through a coarse-to-fine approach. Our model initially processes compressed visual tokens from low-resolution images and selectively acquires additional visual information by invoking a bounding box tool to crop key regions when necessary. We train AdaptVision using a reinforcement learning framework that carefully balances accuracy and efficiency. Central to our approach is Decoupled Turn Policy Optimization (DTPO), which decouples the learning objective into two components: (1) tool learning, which optimizes correct tool utilization, and (2) accuracy improvement, which refines the generated responses to improve answer correctness. Based on this formulation, we further decouple advantage estimation by computing separate advantages for tokens associated with each objective. This formulation enables more effective optimization for AdaptVision compared to vanilla GRPO. Comprehensive experiments across multiple VQA benchmarks demonstrate that AdaptVision achieves superior performance while consuming substantially fewer visual tokens than state-of-the-art efficient VLM methods.

How to enable human-like long-term memory in large language models (LLMs) has been a central question for unlocking more general capabilities such as few-shot generalization. Existing memory frameworks and benchmarks focus on finding the optimal memory compression algorithm for higher performance in tasks that require recollection and sometimes further reasoning. However, such efforts have ended up building more human bias into the compression algorithm, through the search for the best prompts and memory architectures that suit specific benchmarks, rather than finding a general solution that would work on other data distributions. On the other hand, goal-directed search on uncompressed information could potentially exhibit superior performance because compression is lossy, and a predefined compression algorithm will not fit all raw data distributions. Here we present SUMER (Search in Uncompressed Memory via Experience Replay), an end-to-end reinforcement learning agent with verifiable reward (RLVR) that learns to use search tools to gather information and answer a target question. On the LoCoMo dataset for long-context conversation understanding, SUMER with Qwen2.5-7B-Instruct learned to use search tools and outperformed all other biased memory compression approaches and also the full-context baseline, reaching SOTA performance (43% gain over the prior best). We demonstrate that a simple search method applied to raw data outperforms goal-agnostic and biased compression algorithms in current long-context memory tasks, arguing for new paradigms and benchmarks that are more dynamic and autonomously scalable. Code for SUMER and all implemented baselines is publicly available at https://github.com/zycyc/SUMER.