# Can We Predict Before Executing Machine Learning Agents?

arXiv: https://arxiv.org/abs/2601.05930 · HTML: https://mlsanity.com/paper/2601.05930/

## Key facts

- Cited by 10 papers in the map (data through 14 Oct 2026).
- Placed in Web, search, and research agents, one of 16 directions in LLM agents and tool use.
- Builds on 64 of its 92 references that are in the map.
- First posted on arXiv 9 Jan 2026.

## Placed in

- LLM agents and tool use / [Web, search, and research agents](https://mlsanity.com/agents/web-search-and-research-agents/)

## Builds on (most cited first, 30 of 64)

- [ReAct: Synergizing Reasoning and Acting in Language Models](https://mlsanity.com/paper/2210.03629/) (2022)
- [Large Language Models are Zero-Shot Reasoners](https://mlsanity.com/paper/2205.11916/) (2022)
- [LiveCodeBench: Holistic and Contamination Free Evaluation of Large Language Models for Code](https://mlsanity.com/paper/2403.07974/) (2024)
- [World Models](https://mlsanity.com/paper/1803.10122/) (2018)
- [Mastering Diverse Domains through World Models](https://mlsanity.com/paper/2301.04104/) (2023)
- [AlphaEvolve: A coding agent for scientific and algorithmic discovery](https://mlsanity.com/paper/2506.13131/) (2025)
- [MLE-bench: Evaluating Machine Learning Agents on Machine Learning Engineering](https://mlsanity.com/paper/2410.07095/) (2024)
- [Agent Laboratory: Using LLM Agents as Research Assistants](https://mlsanity.com/paper/2501.04227/) (2025)
- [MLAgentBench: Evaluating Language Agents on Machine Learning Experimentation](https://mlsanity.com/paper/2310.03302/) (2023)
- [CRUXEval: A Benchmark for Code Reasoning, Understanding and Execution](https://mlsanity.com/paper/2401.03065/) (2024)
- [SWE-RL: Advancing LLM Reasoning via Reinforcement Learning on Open Software Evolution](https://mlsanity.com/paper/2502.18449/) (2025)
- [Reasoning with Language Model Prompting: A Survey](https://mlsanity.com/paper/2212.09597/) (2022)
- [AIDE: AI-Driven Exploration in the Space of Code](https://mlsanity.com/paper/2502.13138/) (2025)
- [Data Interpreter: An LLM Agent For Data Science](https://mlsanity.com/paper/2402.18679/) (2024)
- [Data-centric Artificial Intelligence: A Survey](https://mlsanity.com/paper/2303.10158/) (2023)
- [ShinkaEvolve: Towards Open-Ended And Sample-Efficient Program Evolution](https://mlsanity.com/paper/2509.19349/) (2025)
- [Generative artificial intelligence enhances creativity but reduces the diversity of novel content](https://mlsanity.com/paper/2312.00506/) (2023)
- [Understanding World or Predicting Future? A Comprehensive Survey of World Models](https://mlsanity.com/paper/2411.14499/) (2024)
- [Deep Research Agents: A Systematic Examination And Roadmap](https://mlsanity.com/paper/2506.18096/) (2025)
- [DSBench: How Far Are Data Science Agents from Becoming Data Science Experts?](https://mlsanity.com/paper/2409.07703/) (2024)
- [MLGym: A New Framework and Benchmark for Advancing AI Research Agents](https://mlsanity.com/paper/2502.14499/) (2025)
- [From Word Models to World Models: Translating from Natural Language to the Probabilistic Language of Thought](https://mlsanity.com/paper/2306.12672/) (2023)
- [WebPilot: A Versatile and Autonomous Multi-Agent System for Web Task Execution with Strategic Exploration](https://mlsanity.com/paper/2408.15978/) (2024)
- [CWM: An Open-Weights LLM for Research on Code Generation with World Models](https://mlsanity.com/paper/2510.02387/) (2025)
- [AutoML-Agent: A Multi-Agent LLM Framework for Full-Pipeline AutoML](https://mlsanity.com/paper/2410.02958/) (2024)
- [Mind's Eye: Grounded Language Model Reasoning through Simulation](https://mlsanity.com/paper/2210.05359/) (2022)
- [Symbolic Regression with a Learned Concept Library](https://mlsanity.com/paper/2409.09359/) (2024)
- [AI Research Agents for Machine Learning: Search, Exploration, and Generalization in MLE-bench](https://mlsanity.com/paper/2507.02554/) (2025)
- [MLR-Copilot: Autonomous Machine Learning Research based on Large Language Models Agents](https://mlsanity.com/paper/2408.14033/) (2024)
- [Deep Research: A Survey of Autonomous Research Agents](https://mlsanity.com/paper/2508.12752/) (2025)

## Built on by (most cited first, 10 of 10)

- [AI Research Preference Models](https://mlsanity.com/paper/2608.13940/) (2026)
- [Temp-R1: A Unified Autonomous Agent for Complex Temporal KGQA via Reverse Curriculum Reinforcement Learning](https://mlsanity.com/paper/2601.18296/) (2026)
- [Bridging the Agent-World Gap: Text World Models for LLM-based Agents](https://mlsanity.com/paper/2606.09032/) (2026)
- [LongDS-Bench: On the Failure of Long-Horizon Agentic Data Analysis](https://mlsanity.com/paper/2605.30434/) (2026)
- [OneDayAgent: Towards a Long-Horizon Harness for Autonomous Agents](https://mlsanity.com/paper/2608.05013/) (2026)
- [Self-Execution Simulation Improves Coding Models](https://mlsanity.com/paper/2604.03253/) (2026)
- [What Do Evolutionary Coding Agents Evolve?](https://mlsanity.com/paper/2605.20086/) (2026)
- [World Models as an Intermediary between Agents and the Real World](https://mlsanity.com/paper/2602.00785/) (2026)
- [Rehearse: Stepping Back from the Confidence Cliff in Self-Improving Autoresearch](https://mlsanity.com/paper/2607.27687/) (2026)
- [The Tasteful Agent: Measuring and Improving Taste in Long-Horizon Tasks](https://mlsanity.com/paper/2609.25804/) (2026)

## Abstract (arXiv)

Autonomous machine learning agents have revolutionized scientific discovery, yet they remain constrained by a Generate-Execute-Feedback paradigm. Previous approaches suffer from a severe Execution Bottleneck, as hypothesis evaluation relies strictly on expensive physical execution. To bypass these physical constraints, we internalize execution priors to substitute costly runtime checks with instantaneous predictive reasoning, drawing inspiration from World Models. In this work, we formalize the task of Data-centric Solution Preference and construct a comprehensive corpus of 18,438 pairwise comparisons. We demonstrate that LLMs exhibit significant predictive capabilities when primed with a Verified Data Analysis Report, achieving 61.5% accuracy and robust confidence calibration. Finally, we instantiate this framework in FOREAGENT, an agent that employs a Predict-then-Verify loop, achieving a 6x acceleration in convergence while surpassing execution-based baselines by +6%. Our code and dataset are publicly available at https://github.com/zjunlp/predict-before-execute.