arXiv subjects

Congjie Zheng

Publications and source records attributed to Congjie Zheng.

3 recordsLinked to original sources

arXiv2026

VASP Agent: An Agentic Framework for Autonomous First-principles Calculations

Large Language Models (LLMs) are increasingly embedded in agentic frameworks for scientific discovery. First-principles materials computation imposes a demanding standard for autonomy: successful execution depends on internally consistent inputs, supervision of long-running calculations, and verified outputs. Here we present VASP Agent, a coding-agent-centered system that combines reusable domain skills, deterministic tools, workspace-state inspection, runtime evidence, and scientific guardrails to execute multi-step VASP calculations. The system is evaluated across multiple tasks including structural relaxation, bandgap calculation, equilibrium lattice constant determination, and CO/Pt(111) adsorption. VASP Agent completes all evaluated cases, and its computed numerical results are compared with those obtained using pymatgen and other agentic tools. When large deviations occur, the calculation parameters produced by VASP Agent are more appropriate than those produced by LLM-based workflows. Failure analysis shows that errors that terminate fixed pipelines can be diagnosed and recovered under agentic control.

cs.AI↗

arXiv2026

SEAGym: An Evaluation Environment for Self-Evolving LLM Agents

Self-evolving LLM-based agents improve mainly by changing their agent harness: the structured execution layer around a base model, including prompts, memory, tools, middleware, runtime state, and the model-tool interaction loop. Existing evaluations often reduce this process to isolated task scores or a single sequential curve, obscuring whether an update produces reusable improvement, overfits recent tasks, increases cost, or harms older behavior. We introduce SEAGym, an evaluation environment for measuring agent harness updates across training, validation, test, replay, and cost records. SEAGym turns Harbor-compatible benchmarks into dynamic self-evolution task sources with train batches, frozen update-validation, held-out ID and OOD transfer views, replay diagnostics, and saved snapshot and metric records. Instantiating SEAGym on Terminal-Bench 2.0 and HLE, we compare ACE, TF-GRPO, and AHE under a shared epoch/batch protocol. The results show that these evaluation views provide complementary signals about the evolution process: frequent updates may fail to improve held-out performance, useful intermediate snapshots may collapse later, and source diversity and model backend can affect harness reliability.

cs.AI↗

arXiv2026

Macaron-A2UI: A Model for Generative UI in Personal Agents

As personal agents evolve to handle complex, user-centric tasks, static plain-text chat is rapidly becoming a bottleneck. Generative UI emerges as the necessary new interface layer, dynamically synthesizing the right controls, options, and state from the interaction context in real time. We present Macaron-A2UI, a model for Generative UI in personal agents. Our goal is to move beyond text-only interaction by enabling agents to generate natural language together with lightweight, executable UI actions for information collection, preference refinement, confirmation, and multi-goal organization. We build a large-scale Generative UI corpus from heterogeneous dialogue sources, introduce A2UI-Bench for controlled evaluation, and train 30B, 235B and 754B models with parameter-efficient LoRA-based supervised fine-tuning followed by reward-driven reinforcement learning. The best Macaron-A2UI model reaches 75.6 overall on A2UI-Bench without explicit schema hints, surpassing the strongest full-schema frontier baseline. We release the models, benchmark, and evaluation protocol to support future work on Generative UI for personal agents.

cs.HC↗