When AI Designs AI: Innovation or Imitation?

Recent AI systems promise autonomous scientific discovery, claiming to discover algorithms and produce research papers, yet understanding whether they exhibit creativity, the capacity to produce solutions that are both novel and useful, remains an open question. We present a framework for evaluating multi-turn LLM research agents' creativity using ML engineering tasks as a testbed, through three dimensions: P-Creativity (psychological novelty: novel relative to the agent's own prior solutions within a run), H-Creativity (historical novelty: novel relative to the corpus of human solutions), and Usefulness (task performance). Evaluating two agent frameworks, AIDE and AIRA-Dojo, on 10 Kaggle-style machine learning tasks from MLE-Bench, we develop an LLM-as-a-Judge pipeline and verify its strong correlation with human creativity judgments, providing a reliable automated metric for P-Creativity evaluation at scale. Applying this pipeline to agent trajectories, we find: (1) all agents exhibit declining P-Creativity as they transition from exploration to exploitation; (2) LLMs exhibit greater H-Creativity than medal-winning humans, yet achieve lower performance. Our findings reveal that current agents can explore novel regions of the solution space but lack the capacity to convert this novelty into improved task performance.

AI for Research (AI4Research) leverages AI to automate and improve scientific workflows. While experimental design is a critical stage of the research process, prior work has focused primarily on code implementation and execution, overlooking the importance of this stage, and no benchmark exists to evaluate AI's ability to conduct systematic experiment design. To bridge this gap, we propose SCOPE, a Scientific COmprehensive Planning Evaluation Benchmark constructed from 300 high-quality latest papers across 19 research domains from top-tier venues (e.g., ICML, NeurIPS, and ICLR),evaluating LLMs on two dimensions: High-Level planning completeness (main, ablation, and analysis experiments) and Low-Level configuration accuracy and rationality (datasets, baselines, and metrics). Benchmarking reveals three findings: (1) most LLMs cannot directly design high-quality experiments; (2) all LLMs exhibit a performance bottleneck in low-level configuration; and (3) search mode does not improve design quality. Furthermore, to address these challenges, we propose OptED, a novel agentic workflow to optimize LLM-based experimental design, that enhances LLM-based experimental planning through stage isolation, tool augmentation, and rule-based constraints, effectively alleviating the configuration bottleneck.

Neural architecture search (NAS) methods have grown increasingly efficient, yet they remain bounded by manually engineered search spaces that require substantial domain expertise and must be rebuilt for every new task. Large language models (LLMs) can generate architectures in an open-ended space, but how to optimally divide the labor between LLM-driven design and NAS-driven search remains unexplored. We propose a mechanism that bridges these two paradigms: an LLM produces a high-quality seed architecture, then decomposes it into a "slotted architecture", a scaffold with named, interchangeable module slots that automatically defines a bounded, task-specific search space for conventional NAS to explore, without manual engineering. We instantiate this mechanism in AgentNAS, a modular three-phase pipeline in which each component's contribution can be measured independently. On 17 tasks spanning classification, dense regression, segmentation, and multi-label tagging across diverse modalities (NAS-Bench-360 and Unseen NAS), AgentNAS establishes a new state of the art on 11 tasks, outperforming published baselines including task-specific expert designs. Ablation studies show that the two search mechanisms are broadly complementary: the LLM-generated seed already surpasses published baselines on the majority of tasks, and NAS delivers additional gains in most cases through combinatorial recombination across slots, a mode of search that independent LLM samples cannot replicate. These patterns hold across three LLMs of different capability levels, confirming that the division of labor is robust. Our code is available at https://github.com/alroimfebruary/AgentNAS.