Harshit Surana

Bodhisattwa Prasad Majumder, Harshit Surana, Dhruv Agarwal et al.

Can the rapid advances in code generation, function calling, and data analysis using large language models (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.

Dany Haddad, Dan Bareket, Joseph Chee Chang et al.

AI-powered scientific research tools are rapidly being integrated into research workflows, yet the field lacks a clear lens into how researchers use these systems in real-world settings. We present and analyze the Asta Interaction Dataset, a large-scale resource comprising over 200,000 user queries and interaction logs from two deployed tools (a literature discovery interface and a scientific question-answering interface) within an LLM-powered retrieval-augmented generation platform. Using this dataset, we characterize query patterns, engagement behaviors, and how usage evolves with experience. We find that users submit longer and more complex queries than in traditional search, and treat the system as a collaborative research partner, delegating tasks such as drafting content and identifying research gaps. Users treat generated responses as persistent artifacts, revisiting and navigating among outputs and cited evidence in non-linear ways. With experience, users issue more targeted queries and engage more deeply with supporting citations, although keyword-style queries persist even among experienced users. We release the anonymized dataset and analysis with a new query intent taxonomy to inform future designs of real-world AI research assistants and to support realistic evaluation.

Bodhisattwa Prasad Majumder, Harshit Surana, Dhruv Agarwal et al.

With the accumulation of data at an unprecedented rate, its potential to fuel scientific discovery is growing exponentially. This position paper urges the Machine Learning (ML) community to exploit the capabilities of large generative models (LGMs) to develop automated systems for end-to-end data-driven discovery -- a paradigm encompassing the search and verification of hypotheses purely from a set of provided datasets, without the need for additional data collection or physical experiments. We first outline several desiderata for an ideal data-driven discovery system. Then, through DATAVOYAGER, a proof-of-concept utilizing GPT-4, we demonstrate how LGMs fulfill several of these desiderata -- a feat previously unattainable -- while also highlighting important limitations in the current system that open up opportunities for novel ML research. We contend that achieving accurate, reliable, and robust end-to-end discovery systems solely through the current capabilities of LGMs is challenging. We instead advocate for fail-proof tool integration, along with active user moderation through feedback mechanisms, to foster data-driven scientific discoveries with efficiency and reproducibility.

Dhruv Agarwal, Bodhisattwa Prasad Majumder, Reece Adamson et al.

The promise of autonomous scientific discovery (ASD) hinges not only on answering questions, but also on knowing which questions to ask. Most recent works in ASD explore the use of large language models (LLMs) in goal-driven settings, relying on human-specified research questions to guide hypothesis generation. However, scientific discovery may be accelerated further by allowing the AI system to drive exploration by its own criteria. The few existing approaches in open-ended ASD select hypotheses based on diversity heuristics or subjective proxies for human interestingness, but the former struggles to meaningfully navigate the typically vast hypothesis space, and the latter suffers from imprecise definitions. This paper presents AutoDS -- a method for open-ended ASD that instead drives scientific exploration using Bayesian surprise. Here, we quantify the epistemic shift from the LLM's prior beliefs about a hypothesis to its posterior beliefs after gathering experimental results. To efficiently explore the space of nested hypotheses, our method employs a Monte Carlo tree search (MCTS) strategy with progressive widening using surprisal as the reward function. We evaluate AutoDS in the setting of data-driven discovery across 21 real-world datasets spanning domains such as biology, economics, finance, and behavioral science. Our results demonstrate that under a fixed budget, AutoDS substantially outperforms competitors by producing 5--29\% more discoveries deemed surprising by the LLM. Our human evaluation further finds that two-thirds of AutoDS discoveries are surprising to the domain experts, suggesting this is an important step forward towards building open-ended ASD systems.