Toward Self-Evolution-Ready Workflow Harnesses: A Reversible Migration Path and Convertibility Taxonomy for Expert LLM Pipelines

Scientific workflow systems automate execution -- scheduling, fault tolerance, resource management -- but not the semantic translation that precedes it. Scientists still manually convert research questions into workflow specifications, a task requiring both domain knowledge and infrastructure expertise. We propose an agentic architecture that closes this gap through three layers: an LLM interprets natural language into structured intents (semantic layer); validated generators produce reproducible workflow DAGs (deterministic layer); and domain experts author ``Skills'': markdown documents encoding vocabulary mappings, parameter constraints, and optimization strategies (knowledge layer). This decomposition confines LLM non-determinism to intent extraction: identical intents always yield identical workflows. We implement and evaluate the architecture on the 1000 Genomes population genetics workflow and Hyperflow WMS running on Kubernetes. In an ablation study on 150 queries, Skills raise full-match intent accuracy from 44% to 83%; skill-driven deferred workflow generation reduces data transfer by 92%; and the end-to-end pipeline completes queries on Kubernetes with LLM overhead below 15 seconds and cost under $0.001 per query.

Agentic workflows have become an important abstraction for building reliable LLM-based automation systems by organizing large language models (LLMs), tools, and control logic into explicit execution structures. However, constructing high-quality agentic workflows remains largely manual and requires substantial domain expertise. Recent studies have explored automatic agentic workflow generation from historical task-solving records, but they mainly produce LLM-centric workflows, where real tool executions are abstracted and simulated by LLM nodes, limiting the usability and stability of generated workflows. To address these limitations, we propose FlowScout, an execution-guided framework for generating tool-integrated agentic workflows from historical task-solving records. Specifically, FlowScout represents an agentic workflow as a directed graph composed of LLM nodes, tool-calling nodes, and dependency edges. It first mines a common tool coordination skeleton from historical records to construct an initial workflow, and then refines the workflow topology through Monte Carlo tree search guided by execution feedback. We evaluate FlowScout on four representative task domains and compare it with three baselines, i.e., PM4Py, ReAct and AFlow. Experimental results show that agentic workflows generated by FlowScout improve tool invocation correctness by at least 92.69% and execution quality by at least 17.66% over the baselines, while achieving lower performance variation across repeated runs.

Scientific workflow management (WMSs) systems automate execution, yet orchestrate using fixed, hand-tuned rules. LLM agents promise more autonomous orchestration, but it remains unclear where to introduce agentic reasoning, how to bound its risk, and when it actually helps. We present Avatar, an actor-based architecture comprising an orchestrator, an executor, and a provenance monitor. Each actor's decision policy is pluggable (rule-based or LLM-backed) via a single adapter-validated action catalog, so conventional and agentic control run on the same core across different WMSs. We present an implementation using the Academy framework and evaluate Avatar across three workloads. We observe that Avatar's rule mode reproduces native execution, with a single unchanged core running all three. Moreover, LLM-backed Avatar reports a reduction of compute wastage by $55\%$ and cuts GPU-busy time by $40\%$. Overall, we envision Avatar as a step toward workflow systems that reason about their own orchestration rather than follow pre-fixed rules.