arXiv:2608. 02642v1 Announce Type: cross Abstract: Accelerating scientific discovery is among the most consequential applications of AI, and computational biomolecular simulation stands out as a particularly promising target within this broader effort.
By Nithishwer Mouroug Anand, Wei-Tse Hsu, Kyle Vaccaro, Eden James Gage, Jonathan David Colburn, Linda Xi Phan, Minjoon Seo, Kevin Guan, Philip C. Biggin
arXiv:2608. 06961v1 Announce Type: new Abstract: Early-stage molecular design is an iterative process, not just a task of generating molecules.
By Zhu Wang, Jiangyu Chen, Yingjun Shang, Yuhui Yao, Laiao Lu, Tianfan Fu, Na Zou
BenchBench‑Cloning is a new benchmark for evaluating large language models on end‑to‑end molecular cloning tasks. It contains 65 tasks drawn from real sequence records, laboratory notebooks, and published studies, split into 50 protocol‑development tasks and 15 construct‑design tasks. Performance is measured by simulation execution for protocols and deterministic or rubric‑based checks for design, with GPT‑6 Astra achieving the highest score of 30.6% among eight tested systems.
By Aditya Sivakumar, Peter Ciaccia, Hassaan Qadir, Ian Hsu, Ashu Singhal
MoLRSI is a recursive self‑improving AI agent designed for molecular discovery that optimizes both workflow and model architecture using persistent cross‑task memory. It refines its search policy based on workflow performance, refinement outcomes, and execution feedback, enabling continuous improvement. In antibiotic discovery, MoLRSI achieved a 15.9% experimental hit rate versus 8.7% for an expert‑led workflow, and in de novo peptide‑MHC binder design it produced eight validated hits with preferential binding, outperforming a baseline approach.
By Yikun Zhang, Xiwei Cheng, Mingze Yuan, Yu Zhang, Brian Shim, Aarti Krishnan, Daniel Rosen, Kunyang Sun, Yingze Wang, Zhenfeng Deng, Botao Yu, Bingxu Liu, David Liu, Tianyu Liu, Yuanqi Du, Nir Hacohen, James J. Collins, Wengong Jin
arXiv:2606. 05847v1 Announce Type: new Abstract: Text-guided molecular generation with LLMs often yields invalid SMILES.
By Suwan Yoon, Changhee Lee
arXiv:2601. 21800v4 Announce Type: replace Abstract: We introduce BioAgent Bench, an evaluation suite designed for measuring the performance and robustness of AI agents in common bioinformatics tasks.
By Dionizije Fa, Marko Culjak, Bruno Pandza, Mateo Cupic