arXiv AI

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.

arXiv AI
Sep 30

OmniVCBench: Benchmarking Evidence-Grounded Multimodal Reasoning Towards AI Virtual Cells

OmniVCBench is a figure‑centric, source‑traceable benchmark designed to evaluate the interpretation component of Artificial Intelligence Virtual Cells (AIVCs). It comprises 6,077 curated question–answer pairs drawn from scientific figures and experimental contexts, organized into three scientific reasoning tasks that mirror the AIVC Predict–Explain–Discover agenda. The benchmark also introduces AIVC‑Judge, a task‑conditioned MLLM‑as‑a‑judge framework with reference‑aware rubrics, and a Model‑Derived Hard‑Negative Mining strategy to generate multiple‑choice distractors for efficient evaluation.

By Manyu Li, Xunkai Li, Yongfu Xiong, Yi Liu, Rong-Hua Li, Guoren Wang
arXiv AI
1d ago

CellCanon: An Agentic Cellular World Model for Prediction, Explanation, and Observation-Driven Updating

CellCanon is an agentic cellular world model that integrates single‑cell expression prediction, evidence‑grounded explanation, and observation‑driven updating. Its predictive core reuses condition‑level biological evidence to generate gene‑specific readouts, while a shared world state links predictions, measurements, and source‑linked claims to support explanation and revision. On 339 held‑out SciPlex3 conditions across three cell lines, CellCanon outperforms baselines in differential‑expression AUPRC, Macro‑F1, and direction Macro‑F1, and its explanation module correctly answers all answerable questions with supporting proofs.

By Zhaokang Liang, Shuyang Zhuang, Xiaoran Jiao, Hao Chen
arXiv Computation and Language
Sep 15

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

arXiv:2609.15938v1 Announce Type: new Abstract: Scientific agents contribute to hypothesis discovery by synthesizing evidence, assessing proposals, and developing new explanations. Recent systems com...

By Jieyuan Liu, Mengzhou Hu, Jefferson Chen, JungHo Kong, Pratibha Jagannatha, Yiming Gao, Dexter Pratt, Hsin-Yuan Lee, Zhiting Hu, Trey Ideker, Wei Wang, Eric P. Xing, Zhen Wang
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 15

MADDIE: Multi-Agent Drug Discovery Engine

arXiv:2610.16975v1 Announce Type: new Abstract: Drug discovery remains a resource-intensive and time-consuming process, involving billions of dollars and a decade of development to advance a drug to...

By Ye Liu, Reza Averly, Avery Meyer, Frazier N. Baker, Ruoxi Gao, Daniel Adu-Ampratwum, Xia Ning
arXiv AI
Jun 24

BioMedArena: An Open-source Toolkit for Building and Evaluating Biomedical Deep Research Agents

arXiv:2605. 06177v2 Announce Type: replace Abstract: Reproducing and comparing deep research agents today is hard: the same backbone evaluated on the same benchmark can report different accuracies across papers because the harness and tool registry differ, and integrating a new model into a comparable evaluation surface costs weeks of model-specific engineering.

By Jinge Wu, Hongjian Zhou, Mingde Zeng, Jiayuan Zhu, Junde Wu, Jiazhen Pan, Ayush Noori, Sean Wu, Honghan Wu, Fenglin Liu, David A. Clifton
arXiv Machine Learning
Oct 15

ReproBAIT: Can coding agents build their own biological AI tools?

arXiv:2610.19810v1 Announce Type: cross Abstract: Large language models are increasingly competent at leveraging scientific knowledge and existing computational tools to execute complex workflows. At...

By Shiv Muthupandiyan, Tolga H. Dur, Mac Walker, Timo Flesch, Mahmoud Ghanem, Steph Suddell, Giles Harper-Donnelly, Sophie Rose, Jasper G\"otting, Coleman Breen, Jake Pencharz
arXiv AI
Aug 28

AgentFold: Closed-Loop Agentic Search for Protein Folding Model Design

AgentFold is a multi‑agent framework that treats protein‑folding model design as a closed‑loop search over executable code variants. Starting from the ESMFold codebase, the agents generate hypotheses, modify and debug code, evaluate model variants, and store both successes and failures in structured memory, guided by an MCTS‑style policy that allocates GPU resources. In an engineering‑scale experiment, AgentFold explored about 80 variants using 5,000 GPU‑hours and 170 million LLM tokens, improving the best lDDT score by 7.5% over independent Codex proposals and outperforming a random‑search baseline, while also uncovering empirical design patterns such as the benefits of early, soft, learnable priors.

By Mingquan Liu, Jiangyu Chen, Hanqun Cao, Xujun Zhang, Pengsen Ma, Xiangru Tang, Shuting Jin, Zhuo Yang, Tianfan Fu, Fang Wu, Xiangxiang Zeng