Xuye Liu
Publications
Function-Aware Fill-in-the-Middle as Mid-Training for Coding Agent Foundation Models
Coding agents must integrate external tool returns into ongoing reasoning - a capability that standard left-to-right pretraining on code exposes only in its forward direction. We observe that the action-observation-continuation loop of a coding agent is structurally isomorphic to a function call site, where a caller binds arguments, a callee returns a value computed elsewhere, and downstream code consumes that value. This conditioning structure exists at internet scale in ordinary code. We exploit it through function-aware fill-in-the-middle (FIM) mid-training: a self-supervised objective that masks functions selected via program dependency graph analysis and a complexity-inferability double criterion. We mid-train Qwen2.5-Coder-Instruct (7B/14B) and Qwen3-8B on a 2.6B-token decontaminated corpus drawn from 968 GitHub repositories, then apply existing agentic post-training pipelines. Mid-training improves SWE-Bench-Verified by +2.8/+3.0 at 7B/14B and by +3.2 on Qwen3-8B; SWE-Bench-Lite gains are +3.7/+4.0/+5.4 on the same models. The improvement holds across two post-training pipelines (R2E-Gym, SWE-Smith) and on a non-Qwen2.5 base (Qwen3-8B with SWE-Lego). Beyond in-domain gains, mid-training also mitigates the capability erosion that agentic post-training otherwise inflicts on non-agent coding (e.g., LiveCodeBench) and non-coding tool-use benchmarks (tau-bench, BFCL): although the mid-training corpus contains Python code only, the function-call inductive bias survives post-training and yields consistent gains.
Towards Agentic Intelligence for Materials Science
The convergence of artificial intelligence and materials science presents a transformative opportunity, but achieving true acceleration in discovery requires moving beyond task-isolated, fine-tuned models toward agentic systems that plan, act, and learn across the full discovery loop. This survey advances a unique pipeline-centric view that spans from corpus curation and pretraining, through domain adaptation and instruction tuning, to goal-conditioned agents interfacing with simulation and experimental platforms. Unlike prior reviews, we treat the entire process as an end-to-end system to be optimized for tangible discovery outcomes rather than proxy benchmarks. This perspective allows us to trace how upstream design choices-such as data curation and training objectives-can be aligned with downstream experimental success through effective credit assignment. To bridge communities and establish a shared frame of reference, we first present an integrated lens that aligns terminology, evaluation, and workflow stages across AI and materials science. We then analyze the field through two focused lenses: From the AI perspective, the survey details LLM strengths in pattern recognition, predictive analytics, and natural language processing for literature mining, materials characterization, and property prediction; from the materials science perspective, it highlights applications in materials design, process optimization, and the acceleration of computational workflows via integration with external tools (e.g., DFT, robotic labs). Finally, we contrast passive, reactive approaches with agentic design, cataloging current contributions while motivating systems that pursue long-horizon goals with autonomy, memory, and tool use. This survey charts a practical roadmap towards autonomous, safety-aware LLM agents aimed at discovering novel and useful materials.