DiscoveryBench: Towards Data-Driven Discovery with Large Language Models (2407.01725v1)

Abstract: Can the rapid advances in code generation, function calling, and data analysis using LLMs help automate the search and verification of hypotheses purely from a set of provided datasets? To evaluate this question, we present DiscoveryBench, the first comprehensive benchmark that formalizes the multi-step process of data-driven discovery. The benchmark is designed to systematically assess current model capabilities in discovery tasks and provide a useful resource for improving them. Our benchmark contains 264 tasks collected across 6 diverse domains, such as sociology and engineering, by manually deriving discovery workflows from published papers to approximate the real-world challenges faced by researchers, where each task is defined by a dataset, its metadata, and a discovery goal in natural language. We additionally provide 903 synthetic tasks to conduct controlled evaluations across task complexity. Furthermore, our structured formalism of data-driven discovery enables a facet-based evaluation that provides useful insights into different failure modes. We evaluate several popular LLM-based reasoning frameworks using both open and closed LLMs as baselines on DiscoveryBench and find that even the best system scores only 25%. Our benchmark, thus, illustrates the challenges in autonomous data-driven discovery and serves as a valuable resource for the community to make progress.

DiscoveryBench: Towards Data-Driven Discovery with LLMs

This essay offers an expert overview of the paper titled "DiscoveryBench: Towards Data-Driven Discovery with LLMs." The paper presents DiscoveryBench, a comprehensive benchmark designed to evaluate the capabilities of LLMs in automating the search and verification of hypotheses using provided datasets.

Overview

DiscoveryBench formalizes the multi-step process of data-driven discovery and assesses current model capabilities. The benchmark includes 264 tasks spanning six diverse domains—sociology, biology, humanities, economics, engineering, and meta-science. Tasks are derived from published papers, simulating the real challenges faced by researchers. Additionally, 903 synthetic tasks are provided for controlled evaluations. The performance of several popular LLM-based reasoning frameworks is tested, revealing that even the best system scores only 25%, showcasing the challenges in autonomous data-driven discovery.

Main Contributions

The primary contributions of the DiscoveryBench paper can be delineated as follows:

1. Benchmark Design and Contents: DiscoveryBench is introduced as the first comprehensive benchmark to formalize the data-driven hypothesis search and verification process. The benchmark includes a wide array of tasks from real-world studies and synthetic tasks to aid in model evaluations.
2. Faceted Evaluation Framework: The structured formalism of discovery facilitates a facet-based evaluation, enabling insights into different failure modes.
3. LLM-based Framework Evaluation: Several state-of-the-art LLM-based reasoning frameworks are evaluated on DiscoveryBench, demonstrating that leading models perform suboptimally, thus identifying significant challenges in the field.

Implications and Future Directions

The DiscoveryBench paper has practical and theoretical implications, paving the way for advancements in autonomous scientific discovery using LLMs. Practically, the development and use of benchmarks like DiscoveryBench can help enhance the reproducibility of scientific research by standardizing the evaluation of LLMs in data-driven discovery. Theoretically, the benchmark highlights crucial gaps in the current capabilities of LLMs, particularly their difficulty in contextual understanding and complex statistical analysis.

Future research can build on DiscoveryBench by:

1. Addressing Domain-Specific Complexities: Expansion to include tasks that involve forecasting, simulation, and other domain-specific models, such as those in natural and physical sciences.
2. Scaling Computational Capabilities: Enhancing LLMs to handle more extensive datasets involving multi-modal data and complex pipelines.
3. Incorporating Domain Knowledge: Integrating domain-specific knowledge more effectively to improve hypothesis generation and verification processes.

Numerical Results and Analysis

DiscoveryBench evaluates various LLM models on the benchmark tasks, with strong numerical results provided in the paper. Findings indicate that the best-performing model achieves a Hypothesis Matching Score (HMS) peak of just 25%. Specifically, the Reflexion framework with Oracle feedback scores 24.5% on DB-Real and 15.7% on DB-Synth using GPT-4o. Smaller tasks involve simpler statistical methods, whereas more complex workflows involving advanced statistical techniques yield lower scores. This analysis reveals that LLMs struggle significantly with tasks necessitating high-level statistical and domain-specific reasoning.

Discussion

The paper elucidates several critical failure modes through facet-based evaluation:

1. Contextual Misalignment: Accurate identification of context is pivotal but does not always guarantee success in hypothesis generation.
2. Workflow Complexity: Tasks involving sophisticated statistical and domain-specific methods pose substantial challenges to existing models.
3. Domain Knowledge Dependence: Providing additional domain-specific information can significantly enhance model performance, as evidenced by the jump in performance for the archaeology domain tasks.

Conclusion

DiscoveryBench presents a significant step towards evaluating and improving the capabilities of LLMs in automating data-driven discovery. The detailed analysis and structured formalism it introduces will likely spur further research into more reliable and reproducible autonomous scientific discoveries using LLMs. As LLM technologies evolve, the benchmark can serve as a pivotal resource for the continued development and refinement of autonomous discovery systems, ultimately contributing to more efficient and accurate data-driven research methodologies.

References

• Link to the DiscoveryBench paper on GitHub
• DiscoveryBench on Hugging Face Datasets

Acknowledgments

We recognize the contributions of all authors and the supporting institutions: the Allen Institute for AI, OpenLocus, and the University of Massachusetts Amherst. The paper's contributions to the field are substantial, offering clear guidelines and insights for future research directions.