An LLM-driven agent with built-in seed-noise audits develops control policies for two aerospace problems that outperform undirected search and pass verification checks.
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AIDE: AI-Driven Exploration in the Space of Code
50 Pith papers cite this work. Polarity classification is still indexing.
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abstract
Machine learning, the foundation of modern artificial intelligence, has driven innovations that have fundamentally transformed the world. Yet, behind advancements lies a complex and often tedious process requiring labor and compute intensive iteration and experimentation. Engineers and scientists developing machine learning models spend much of their time on trial-and-error tasks instead of conceptualizing innovative solutions or research hypotheses. To address this challenge, we introduce AI-Driven Exploration (AIDE), a machine learning engineering agent powered by large language models (LLMs). AIDE frames machine learning engineering as a code optimization problem, and formulates trial-and-error as a tree search in the space of potential solutions. By strategically reusing and refining promising solutions, AIDE effectively trades computational resources for enhanced performance, achieving state-of-the-art results on multiple machine learning engineering benchmarks, including our Kaggle evaluations, OpenAI MLE-Bench and METRs RE-Bench.
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representative citing papers
Data Flow Control formalizes data safety as aggregate predicates over provenance monomials and implements enforcement via the Passant query rewriting layer achieving near-zero overhead across five DBMS engines.
SpecBench shows frontier coding agents saturate visible test suites but exhibit persistent reward hacking on held-out tests, with the gap growing 28 percentage points per tenfold increase in code size.
Evolutionary coding agents achieve most benchmark gains through a small subset of edit types and by cycling previously deleted code lines rather than developing new algorithmic structures.
MEMOIR adds branch-local and global memory with a reflection step to tree search for LLM solver synthesis, reaching 96.7% solution validity and 7.3-point score gains over baselines on seven CO problems with lower run-to-run variance.
FML-Bench shows a simple greedy hill-climber nearly matches tree search on dense-opportunity tasks while an adaptive agent that broadens search on stagnation outperforms six baselines across 18 tasks.
LLMs predict outcomes of real scientific experiments at 14-26% accuracy, comparable to human experts, but lack calibration on prediction reliability while humans demonstrate strong calibration.
Reasoning LLMs with minimal tools for tree construction and analysis induce decision trees that outperform CART, compete with ensembles on low-resource tabular data, and provide human-readable reasoning traces.
SAGE with MHFA improves failure recovery in autonomous research agents, raising metrics-bearing outputs from 42% to 92% on a 12-topic benchmark versus single-reflection baselines.
Trellis treats agent experience graphs as first-class database state so that search patterns become queries, enabling crash recovery, scaling, and closed-loop training as architectural byproducts.
Heuresis evaluates six search strategies for autonomous ML research agents and finds that novel ideas are rare, none rated original, and only one reaches top-10 quality while strategies steer axes but do not expand the quality-novelty frontier.
Closed-loop LM-agent auto research finds some transferable gains on molecular property prediction benchmarks via external data but shows non-transfer for model and feature edits selected on validation.
ARTS improves automated scientific discovery by using reasoning LMs with test-time training to separate hypothesis merit from execution quality in tree search, achieving 15.3% relative gains on 22 MLGym and MLEBench tasks.
VTOS jointly searches solution and observer programs to adaptively orchestrate vision tools, outperforming static pipelines on dense object counting and zero-shot plant disease segmentation.
An LLM-orchestrated multi-agent framework for end-to-end BDaaS automation with drift awareness is proposed and evaluated on tabular benchmarks for improved lifecycle reliability over baselines.
Arbor combines a coordinator, executors, and a hypothesis tree to enable cumulative autonomous research, outperforming Codex and Claude Code by over 2.5x on six real tasks and reaching 86.36% Any Medal on MLE-Bench Lite.
Decentralized AI agent teams self-organize around hypotheses, critique proposals, and share knowledge to outperform single-agent baselines on biomedical ML, language-model optimization, and protein fitness tasks.
Proposes agentic framework-based reproduction with a slot-binding interface to turn 16 PHM papers into standardized, assumption-aware benchmark implementations.
MLReplicate benchmark evaluates six autonomous systems on 45 manuscripts from ICML 2025 papers, finding that automated reviews accept flawed outputs with fabricated claims while human review exposes methodological failures, and that the cheapest system outperforms the most expensive by a wide margin
DrugSAGE accumulates cross-task memory of skills, statistical evidence, and recurring errors to let LLM agents achieve top-ranked performance on molecular property prediction tasks with reduced or zero test-time search.
AutoLLMResearch trains agents in a multi-fidelity LLMConfig-Gym environment formulated as a long-horizon MDP to enable cross-fidelity extrapolation for automating high-cost LLM experiment configurations.
DataMaster deploys an AI agent to autonomously engineer data via tree search over external sources, shared candidate pools, and memory of past outcomes, yielding 32% higher medal rates on MLE-Bench Lite and a small GPQA gain over the base instruct model.
CellScientist introduces a dual-space hierarchical orchestration system that enables closed-loop refinement of virtual cell models by routing execution discrepancies back to hypothesis or implementation updates, yielding improved benchmark performance with auditable traces.
SHARP is a neuro-symbolic method that evolves bounded, auditable rule rubrics for LLM trading agents via cross-sample attribution and walk-forward validation, raising compact-model performance by 10-20 percentage points across equity sectors.
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Agentic AutoResearch forSpace Autonomy: An Auditable, LLM-Driven Research Agent for Aerospace Control Problems
An LLM-driven agent with built-in seed-noise audits develops control policies for two aerospace problems that outperform undirected search and pass verification checks.
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Data Flow Control: Data Safety Policies for AI Agents
Data Flow Control formalizes data safety as aggregate predicates over provenance monomials and implements enforcement via the Passant query rewriting layer achieving near-zero overhead across five DBMS engines.
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SpecBench: Measuring Reward Hacking in Long-Horizon Coding Agents
SpecBench shows frontier coding agents saturate visible test suites but exhibit persistent reward hacking on held-out tests, with the gap growing 28 percentage points per tenfold increase in code size.
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What Do Evolutionary Coding Agents Evolve?
Evolutionary coding agents achieve most benchmark gains through a small subset of edit types and by cycling previously deleted code lines rather than developing new algorithmic structures.
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Memory-Guided Tree Search with Cross-Branch Knowledge Transfer for LLM Solver Synthesis
MEMOIR adds branch-local and global memory with a reflection step to tree search for LLM solver synthesis, reaching 96.7% solution validity and 7.3-point score gains over baselines on seven CO problems with lower run-to-run variance.
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FML-bench: A Controlled Study of AI Research Agent Strategies from the Perspective of Search Dynamics
FML-Bench shows a simple greedy hill-climber nearly matches tree search on dense-opportunity tasks while an adaptive agent that broadens search on stagnation outperforms six baselines across 18 tasks.
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SciPredict: Can LLMs Predict the Outcomes of Scientific Experiments in Natural Sciences?
LLMs predict outcomes of real scientific experiments at 14-26% accuracy, comparable to human experts, but lack calibration on prediction reliability while humans demonstrate strong calibration.
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Talking Trees: Reasoning-Assisted Induction of Decision Trees for Tabular Data
Reasoning LLMs with minimal tools for tree construction and analysis induce decision trees that outperform CART, compete with ensembles on low-resource tabular data, and provide human-readable reasoning traces.
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One Reflection Is Not Enough: Self-Correcting Autonomous Research via Multi-Hypothesis Failure Attribution
SAGE with MHFA improves failure recovery in autonomous research agents, raising metrics-bearing outputs from 42% to 92% on a 12-topic benchmark versus single-reflection baselines.
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Experience Graphs: The Data Foundation for Self-Improving Agents
Trellis treats agent experience graphs as first-class database state so that search patterns become queries, enabling crash recovery, scaling, and closed-loop training as architectural byproducts.
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Heuresis: Search Strategies for Autonomous AI Research Agents Across Quality, Diversity and Novelty
Heuresis evaluates six search strategies for autonomous ML research agents and finds that novel ideas are rare, none rated original, and only one reaches top-10 quality while strategies steer axes but do not expand the quality-novelty frontier.
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Closed-loop Auto Research for Molecular Property Prediction: Discovering and Certifying Generalizable Improvements
Closed-loop LM-agent auto research finds some transferable gains on molecular property prediction benchmarks via external data but shows non-transfer for model and feature edits selected on validation.
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Learning the ARTS of Search for Automated Discovery
ARTS improves automated scientific discovery by using reasoning LMs with test-time training to separate hypothesis merit from execution quality in tree search, achieving 15.3% relative gains on 22 MLGym and MLEBench tasks.
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VTOS: Learning to Orchestrate Vision Tools by Co-Searching Solutions and Observers
VTOS jointly searches solution and observer programs to adaptively orchestrate vision tools, outperforming static pipelines on dense object counting and zero-shot plant disease segmentation.
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Trustworthy Self-Composable Big-Data-as-a-Service: An LLM-Orchestrated Multi-Agent Framework for Automated Data Engineering, AutoML, MLOps Deployment, and Drift-Aware Lifecycle Optimization
An LLM-orchestrated multi-agent framework for end-to-end BDaaS automation with drift awareness is proposed and evaluated on tabular benchmarks for improved lifecycle reliability over baselines.
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Toward Generalist Autonomous Research via Hypothesis-Tree Refinement
Arbor combines a coordinator, executors, and a hypothesis tree to enable cumulative autonomous research, outperforming Codex and Claude Code by over 2.5x on six real tasks and reaching 86.36% Any Medal on MLE-Bench Lite.
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AutoScientists: Self-Organizing Agent Teams for Long-Running Scientific Experimentation
Decentralized AI agent teams self-organize around hypotheses, critique proposals, and share knowledge to outperform single-agent baselines on biomedical ML, language-model optimization, and protein fitness tasks.
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From paper to benchmark: agentic, framework-based reproduction of under-specified methods in machine health intelligence
Proposes agentic framework-based reproduction with a slot-binding interface to turn 16 PHM papers into standardized, assumption-aware benchmark implementations.
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DrugSAGE:Self-evolving Agent Experience for Efficient State-of-the-Art Drug Discovery
DrugSAGE accumulates cross-task memory of skills, statistical evidence, and recurring errors to let LLM agents achieve top-ranked performance on molecular property prediction tasks with reduced or zero test-time search.
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AutoLLMResearch: Training Research Agents for Automating LLM Experiment Configuration - Learning from Cheap, Optimizing Expensive
AutoLLMResearch trains agents in a multi-fidelity LLMConfig-Gym environment formulated as a long-horizon MDP to enable cross-fidelity extrapolation for automating high-cost LLM experiment configurations.
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DataMaster: Data-Centric Autonomous AI Research
DataMaster deploys an AI agent to autonomously engineer data via tree search over external sources, shared candidate pools, and memory of past outcomes, yielding 32% higher medal rates on MLE-Bench Lite and a small GPQA gain over the base instruct model.
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CellScientist: Dual-Space Hierarchical Orchestration for Closed-Loop Refinement of Virtual Cell Models
CellScientist introduces a dual-space hierarchical orchestration system that enables closed-loop refinement of virtual cell models by routing execution discrepancies back to hypothesis or implementation updates, yielding improved benchmark performance with auditable traces.
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SHARP: A Self-Evolving Human-Auditable Rubric Policy for Financial Trading Agents
SHARP is a neuro-symbolic method that evolves bounded, auditable rule rubrics for LLM trading agents via cross-sample attribution and walk-forward validation, raising compact-model performance by 10-20 percentage points across equity sectors.
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AgentGA: Evolving Code Solutions in Agent-Seed Space
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A Self-Evolving Defect Detection Framework for Industrial Photovoltaic Systems
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Reasoning as Gradient: Scaling MLE Agents Beyond Tree Search
Gome reaches 35.1% any-medal rate on MLE-Bench by mapping reasoning to gradient-based updates, outperforming tree search once models are sufficiently capable.
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ShinkaEvolve: Towards Open-Ended And Sample-Efficient Program Evolution
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An AI system to help scientists write expert-level empirical software
ERA combines LLMs and tree search to produce expert-level empirical software that outperforms top human methods on single-cell analysis leaderboards and CDC COVID-19 forecasts.
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Discovering Crystal Structure Prediction Algorithms with an AI Co-Scientist
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Sakana Fugu Technical Report
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EurekAgent: Agent Environment Engineering is All You Need For Autonomous Scientific Discovery
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Towards Persistent Case-Based Memory for Autonomous Data Science: A CBR-Augmented R&D-Agent with a Locally Deployable Small Language Model
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Exploring Autonomous Agentic Data Engineering for Model Specialization
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GEAR: Genetic AutoResearch for Agentic Code Evolution
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TusoAI: Agentic Optimization for Scientific Methods
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Be Fair! Can Machine Learning Engineering Agents Adhere to Fairness Constraints?
Exploratory study finds MLE agents produce high-variance pipelines that underperform manual baselines on predictive quality and skin-tone fairness for melanoma classification despite targeted prompts.
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SciAtlas: A Large-Scale Knowledge Graph for Automated Scientific Research
SciAtlas builds a large-scale multi-disciplinary academic knowledge graph and a neuro-symbolic retrieval system to support automated scientific research tasks such as literature review and idea positioning.
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AI for Auto-Research: Roadmap & User Guide
The paper delivers a stage-by-stage roadmap for AI in research, showing reliable assistance in retrieval and tool tasks but fragility in novelty and judgment, advocating human-governed collaboration.
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NeuroWeaver: An Autonomous Evolutionary Agent for Exploring the Programmatic Space of EEG Analysis Pipelines
NeuroWeaver reformulates EEG pipeline design as constrained evolutionary optimization with domain-informed initialization, yielding lightweight pipelines that outperform task-specific methods and match foundation models on five benchmarks.