As code large language models (LLMs) evolve into tool-interactive agents via the Model Context Protocol (MCP), their generalization is increasingly limited by low-quality synthetic data and the diminishing returns of quantity scaling; moreover, quantity-centric scaling exhibits an early bottleneck that underutilizes trajectory data. We propose TDScaling, a Trajectory Diversity Scaling-based data synthesis framework for code agents that scales performance through diversity rather than raw volume. Moreover, TDScaling is more data-efficient: under a fixed training budget, increasing trajectory diversity yields larger gains than adding more trajectories, improving the performance-cost trade-off for agent training. TDScaling integrates four innovations: (1) a Business Cluster mechanism that captures real-service logical dependencies; (2) a Blueprint-driven multi-agent paradigm that enforces trajectory coherence; (3) an adaptive evolution mechanism that steers synthesis toward long-tail scenarios using Domain Entropy, Reasoning Mode Entropy, and Cumulative Action Complexity to prevent mode collapse; and (4) a sandboxed code tool that mitigates catastrophic forgetting of intrinsic coding capabilities. Experiments on general tool-use benchmarks (BFCL, 𝜏²-Bench) and code agent tasks (RebenchT, CodeCI, BIRD) demonstrate a win-win outcome: TDScaling improves both tool-use generalization and inherent coding proficiency. Crucially, we show that trajectory diversity scaling attains a substantially higher performance ceiling than quantity scaling, establishing a resource-efficient paradigm for training robust code agents under data bottlenecks.

Large language models (LLMs) excel at downstream NLP tasks through in-context learning (ICL) with a few demonstrations of input–label pairs. However, the internal mechanisms behind ICL remain under-explored, particularly the mappings between inputs and labels. In this work, we reverse-engineer ICL by examining input-label mappings: what they are within LLMs, where they function, and how LLMs utilize them. (1) what: We discover input-label mappings stored within a few specific layers in the form of principal components (PCs), which capture human-interpretable and task-related words. (2) where: We propose a PC patching approach to identify the modules where input-label mappings function. Specifically, PC patching automatically crafts counterfactual representations using identified semantic PCs, rather than manually designing counterfactual text, to suppress the behavior related to LLM capability for ICL-related modules. Utilizing PC patching, we identify LLMs apply input-label mappings in a small fraction of attention heads. (3) how: We observe and verify that the identified key heads utilize input-label mappings from demonstrations to generate target labels for new queries. Based on these discoveries, we further show that precisely fine-tuning key ICL-related modules leads to significant improvements across diverse tasks.