arXiv Computation and Language

HypoEvolve: Genetic Algorithms Enable Multi-Agent LLMs to Discover Scientific Hypotheses

arXiv AI
Jun 30

Accelerating scientific discovery with Co-Scientist

arXiv:2502. 18864v2 Announce Type: replace Abstract: Scientific discovery is driven by scientists generating novel hypotheses for complex problems that undergo rigorous experimental validation.

By Juraj Gottweis, Wei-Hung Weng, Alexander Daryin, Tao Tu, Petar Sirkovic, Artiom Myaskovsky, Grzegorz Glowaty, Felix Weissenberger, Alessio Orlandi, Dan Popovici, Anil Palepu, Keran Rong, Ryutaro Tanno, Khaled Saab, Fan Zhang, Jacob Blum, Andrew Carroll, Kavita Kulkarni, Nenad Tomasev, Dina Zverinski, Ivor Rendulic, Elahe Vedadi, Florian Hasler, Luka Rimanic, Marina Boia, Ivan Budiselic, Ben Feinstein, Mathias Bellaiche, Tom Sheffer, Jan Freyberg, Jeremy Ratcliff, Ottavia Bertolli, Katherine Chou, Avinatan Hassidim, Burak Gokturk, Amin Vahdat, Yuan Guan, Vikram Dhillon, Eeshit Dhaval Vaishnav, Byron Lee, Tiago R D Costa, Jos\'e R Penad\'es, Gary Peltz, Yossi Matias, James Manyika, Demis Hassabis, Yunhan Xu, Pushmeet Kohli, Annalisa Pawlosky, Alan Karthikesalingam, Vivek Natarajan
arXiv AI
Oct 16

AI Scientists for Building Virtual-Cell Models

The paper introduces CellForge, a team of autonomous agents that can autonomously generate, train, and validate predictive models for single‑cell perturbation data across transcriptomic, epigenomic, and proteomic contexts. By surveying literature, parsing data, and engaging in critic‑mediated discussions among specialized agents, CellForge produces end‑to‑end model architectures and code without human specification, achieving performance competitive with state‑of‑the‑art hand‑crafted methods. Human evaluators found CellForge’s research plans to be more scientifically sound and innovative than those produced by single large language models or deep‑research systems.

By Xiangru Tang, Jiapeng Chen, Daniel Shao, Zhuoyun Yu, Yan Cui, Weixu Wang, Fang Wu, Yuchen Zhuang, Wenqi Shi, Zhi Huang, Arman Cohan, Xihong Lin, Fabian Theis, Smita Krishnaswamy, Mark Gerstein
arXiv AI
Jul 14

FIRE-Bench: Evaluating AI Agents on the Rediscovery of Scientific Insights

arXiv:2602. 02905v2 Announce Type: replace Abstract: Autonomous agents powered by large language models (LLMs) promise to accelerate scientific discovery end-to-end, but rigorously evaluating their capacity for verifiable discovery remains a central challenge.

By Zhen Wang, Fan Bai, Zhongyan Luo, Jinyan Su, Kaiser Sun, Xinle Yu, Jieyuan Liu, Kun Zhou, Claire Cardie, Mark Dredze, Zhiting Hu, Eric P. Xing
arXiv AI
Oct 19

AI-Driven Reproducibility and Analytical Robustness in Scientific Discovery

The paper introduces SEER‑Repro, a benchmark of 20 SEER‑based studies with data and resources for reproduction. An LLM agent reproduces 77.4% of 2,190 atomic claims and provides executable baselines. An agentic analysis pipeline then tests robustness by identifying analytical choices, proposing alternatives, and rerunning analyses, flagging potentially consequential choices in 9.5% of fully reproduced findings for expert review.

By Shicheng Liu, Krista Opsahl-Ong, Andrew Drozdov, Julian Killingback, Arnav Singhvi, Ronak Pradeep, Michael Bendersky, James C. Dickerson, Monica S. Lam
arXiv Computation and Language
Oct 19

DiscoveryRSI: Recursively Learning to Discover Valuable Hypotheses

The paper introduces DiscoveryRSI, a framework that recursively learns to generate valuable scientific hypotheses by building hypothesis trees through multi‑agent evolutionary search, compiling investigations into executable tasks, and refining the process via credit optimization, replay, and rediscovery. It also presents DFM‑Bench, a benchmark for assessing hypothesis quality across multiple dimensions. Experiments in four life‑science domains show that the system improves hypothesis quality, particularly in falsifiability and data resolvability, and outperforms other large‑language‑model agents in expert evaluations.

By Jianyuan Zhong, Chenwei Wu, Zhaochen Yu, Xixian Jiang, Xuewei Li, Hao Xiao, Xilin Dai, Junyang Wang, Jiaru Zou, Zhiqing Cui, Boyuan Zheng, Jing Xiong, Zhen Zhang, Qiang Gao, Michael Morley, Luis Nakayama, Qiang Xu, Liyue Shen, Tao Gui, Leo Anthony Celi, James Zou, Zhenfei Yin, Yingcheng Wu, Ling Yang
arXiv AI
Jul 8

Prompt-to-Paper: Agentic AI System for Bioinformatics

arXiv:2607. 05456v1 Announce Type: new Abstract: While recent advances in large language models have enabled end-to-end automated manuscript generation, existing systems suffer from three critical deficiencies: (i) generated claims are not deterministically grounded in verifiable literature, (ii) experimental results are frequently fabricated rather than executed, and (iii) there exists no standardized, multi-dimensional framework to assess whether AI-generated manuscripts meet the quality and rigor required for real-world publication.

By Ramsha Kamran, Maheera Amjad, Zartasha Mustansar, Arsalan Shaukat, Salma Sherbaz, Muhammad U. S. Khan
arXiv Machine Learning
Aug 24

Designing a Robust LLM-Based Evaluation System for Agentic AI in Drug Discovery Through Human Alignment

The paper introduces an LLM-as-a-Judge framework for evaluating the outputs of an agentic drug discovery assistant, ChatInvent, deployed at AstraZeneca. It defines four quality dimensions—Completeness, Relevancy, Structural Clarity, and Scope Adherence—alongside deterministic Tool Call Correctness checks, and validates the judge against five expert annotators. After optimizing the best-performing judge with few-shot demonstrations, alignment with human majority votes improves from 0.80 to 0.86, and the framework reveals that informal question phrasing does not degrade output quality.

By Emma Granqvist, Roc\'io Mercado, Samuel Genheden