Large Language Model (LLM) agents have shown great potential in addressing real-world data science problems. LLM-driven data science agents promise to automate the entire machine learning pipeline, yet their real-world effectiveness remains limited. Existing frameworks depend on rigid, pre-defined workflows and inflexible coding strategies; consequently, they excel only on relatively simple, classical problems and fail to capture the empirical expertise that human practitioners bring to complex, innovative tasks. In this work, we introduce AutoMind, an adaptive, knowledgeable LLM-agent framework that overcomes these deficiencies through three key advances: (1) a curated expert knowledge base that grounds the agent in domain expert knowledge, (2) an agentic knowledgeable tree search algorithm that strategically explores possible solutions, and (3) a self-adaptive coding strategy that dynamically tailors code generation to task complexity. Evaluations on two automated data science benchmarks demonstrate that AutoMind delivers superior performance versus state-of-the-art baselines. Additional analyses confirm favorable effectiveness, efficiency, and qualitative solution quality, highlighting AutoMind as an efficient and robust step toward fully automated data science. Code is at https://github.com/zjunlp/AutoMind.
Figures & tables
Figure 1. The framework of our AutoMind . The Expert Knowledge Base (upper right) supplies domain papers and competition tricks through a retriever. The Agentic Knowledgeable Tree Search (left) explores the solution space by iteratively expanding a tree via three actions: Drafting creates initial solutions from retrieved papers, Improving refines valid nodes using retrieved tricks, and Debugging fixes buggy nodes through plan modification. The Self-Adaptive Coding Strategy (bottom right) routes each plan through a complexity scorer, where high-complexity plans are decomposed into substeps with per-step verification, and low-complexity plans are generated in a single pass.
Method
Backbone
MLE-Bench
Top AI Competitions
Easy
Medium
Hard
Overall
OAG
BELKA
Overall
Best@3
Avg@3
Best@3
Avg@3
Best@3
Avg@3
Best@3
Avg@3
MLAB
GPT-4o ‡
0.22
0.13
0.08
0.04
0.03
0.02
0.11
0.06
-
-
-
OpenHands
GPT-4o ‡
0.48
0.28
0.08
0.07
0.17
0.08
0.24
0.15
-
-
-
AIDE
GPT-4o ‡
0.71
0.53
0.26
0.15
0.13
0.07
0.37
0.25
-
-
-
o3-mini
0.53
0.44
0.22
0.19
0.27
0.20
0.34
0.28
0.56
0.09
0.33
Table 1. Main results. For MLE-Bench, we report both the best@3 and avg@3 win rates against human participants. For the OAG and BELKA competitions, we report the avg@3 task metrics, which are AUC and AP, respectively. The best and suboptimal results for each task are highlighted. ‡ indicates that the results are borrowed from the grading reports of previous work.
Figure 2. Test time scaling results on MLE-Bench. We record hourly snapshots of the percentage of human participants surpassed by the agent’s best solution over a 24-hour time budget in experiments with DeepSeek-V3 .
Figure 3. Abaltion studies on DeepSeek-V3 for AutoMind on the Medium split of MLE-Bench. Win Rate represents the percentage of human participants surpassed by the agent on the official leaderboard. Valid Rate represents the percentage of valid submissions among all solutions the agent makes within a 24-hour time budget.
Method
Precision
Recall
F1
Relevant
Embedding-only
52%
68%
0.59
51/75
Label-only
78%
42%
0.55
32/75
Ours (Hybrid)
84%
74%
0.79
56/75
Table 2. Knowledge Retrieval Strategy Comparison. Evaluation on 15 data science tasks, top-5 solutions retrieved per task (75 total retrievals).
Figure 4. Complexity Score Distribution.
Agents
Input
Output
Total
AIDE (24h)
2.27 ± 0.28
0.22 ± 0.03
2.49 ± 0.31
AutoMind (15h)
2.15 ± 0.24
0.27 ± 0.04
2.25 ± 0.27
Table 3. Token costs across all MLE-Bench tasks. Input, output, and total token costs for experiments with DeepSeek-V3 , reported in millions of tokens.
Figure 5. A running case on the BELKA challenge. We compare the proposed solution plans and corresponding code implementations generated by both AIDE and AutoMind .
Appendix figures & tables3 assets
Supplementary material from the paper’s appendix.
Appendix
Tasks
Task Type
Dataset Size (GB)
Metric Type
Original Complexity
Split
aptos2019-blindness-detection
Image Classification
10.22
Max
Low
Easy
random-acts-of-pizza
Text Classification
0.003
Max
Low
Easy
spooky-author-identification
Text Classification
0.0019
Min
Low
Easy
google-quest-challenge
Training LLMs
0.015
Max
Medium
Easy
stanford-covid-vaccine
Tabular
2.68
Min
High
Easy
predict-volcanic-eruptions-ingv-oe
Signal Processing
31.25
Min
High
Easy
Appendix
Table 4. Full list of tasks in MLE-Bench used for evaluation in our work.
Hyperparameter
Value
agent.retriever.model
gpt-4.1-mini-2025-04-14
agent.analyzer.model
gpt-4.1-mini-2025-04-14
agent.planner.model
&TARGET_MODEL
agent.coder.model
&TARGET_MODEL
agent.improver.model
&TARGET_MODEL
agent.verifier.model
gpt-4.1-mini-2025-04-14
Appendix
Table 5. Hyperparameters for AutoMind . &TARGET_MODEL is the foundation model being evaluated. agent.search.num_drafts is the number of initial draft nodes. agent.search.debug_prob is the probalitity of whether debug a node. agent.search.trick_prob is the probalitity of whether use tricks to improve a node. agent.search.greedy_prob is the probability of whether select the best node.
Hyperparameter
Value
agent.code.model
&TARGET_MODEL
agent.feedback.model
gpt-4.1-mini-2025-04-14
agent.steps
2000
agent.search.num_drafts
5
agent.search.max_debug_depth
20
agent.search.debug_prob
1
Appendix
Table 6. Hyperparameters for AIDE. &TARGET_MODEL is the foundation model being evaluated. agent.search.num_drafts is the number of initial draft nodes. agent.search.debug_prob is the probalitity of whether debug a node.
Data science plays a critical role in transforming complex data into actionable insights across numerous domains. Recent developments in large language models (LLMs) and artificial intelligence (AI) agents have significantly automated data science workflow. However, it remains unclear to what extent AI agents can match the performance of human experts on domain-specific data science tasks, and in which aspects human expertise continues to provide advantages. We introduce AgentDS, a benchmark and competition designed to evaluate both AI agents and human-AI collaboration performance in domain-specific data science. AgentDS consists of 17 challenges across six industries: commerce, food production, healthcare, insurance, manufacturing, and retail banking. We conducted an open competition involving 29 teams and 80 participants, enabling systematic comparison between human-AI collaborative approaches and AI-only baselines. Our results show that current AI agents struggle with domain-specific reasoning. AI-only baselines perform below the top quartile of competition participants, while the strongest solutions arise from human-AI collaboration. These findings challenge the narrative of complete automation by AI and underscore the enduring importance of human expertise in data science, while illuminating directions for the next generation of AI. Visit the AgentDS website here: https://agentds.org/ and open source datasets here: https://huggingface.co/datasets/lainmn/AgentDS .
An Luo, Jin Du, Xun Xian +12
School of Statistics, University of Minnesota · AIScientists, Inc. · Data Science Institute, University of Chicago +4
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Ruifeng Yuan, Yizhi Li, Yaxin Du +9
The Hong Kong Polytechnic University · IQuest Research · Shanghai Jiaotong University +5
Despite long-standing efforts in accelerating scientific discovery with AI, building AI co-scientists remains challenging due to limited high-quality data for training and evaluation. To tackle this data scarcity issue, we present AutoSDT, an automatic pipeline that collects high-quality coding tasks in real-world data-driven discovery workflows. AutoSDT leverages the coding capabilities and parametric knowledge of LLMs to search for diverse sources, select ecologically valid tasks, and synthesize accurate task instructions and code solutions. Using our pipeline, we construct AutoSDT-5K, a dataset of 5,404 coding tasks for data-driven discovery that covers four scientific disciplines and 756 unique Python packages. To the best of our knowledge, AutoSDT-5K is the only automatically collected and the largest open dataset for data-driven scientific discovery. Expert feedback on a subset of 256 tasks shows the effectiveness of AutoSDT: 93% of the collected tasks are ecologically valid, and 92.2% of the synthesized programs are functionally correct. Trained on AutoSDT-5K, the Qwen2.5-Coder-Instruct LLM series, dubbed AutoSDT-Coder, show substantial improvement on two challenging data-driven discovery benchmarks, ScienceAgentBench and DiscoveryBench. Most notably, AutoSDT-Coder-32B reaches the same level of performance as GPT-4o on ScienceAgentBench with a success rate of 7.8%, doubling the performance of its base model. On DiscoveryBench, it lifts the hypothesis matching score to 8.1, bringing a 17.4% relative improvement and closing the gap between open-weight models and GPT-4o.
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Department of Computer Science and Engineering · The Ohio State University · Department of Chemistry +6