arXiv AI By Tao Jiang, Benjamin Navet, Yousouf Taghzouti, Fabien Gandon, Louis-F\'elix Nothias, \'Elise Dumont

Magnolia: A Persistent-Memory Agent Framework for Computational Chemistry

Read the original on arXiv AI →

Magnolia is a persistent‑memory AI agent framework designed for computational chemistry. It integrates protocols such as docking, quantum chemistry, and molecular dynamics with lab notebooks and LLM‑augmented chat logs, using a three‑tier memory system to capture, distill, and promote learnings into project‑tier entries and cross‑project rules. In four case studies, Magnolia tracked 317 runs, produced 116 project‑tier entries, and promoted four cross‑project rules, demonstrating that runs with memory passed all checks while memory‑less runs failed.

Machine-generated by The Flow from the publisher's headline and feed description — not written or checked by a human. The full article lives at arXiv AI.

arXiv AI
Aug 5

MDArena: Evaluating Coding Agents on Realistic Molecular Dynamics Workflows

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 AI
Aug 11

El Agente Gr\'afico: A Semantic Execution Runtime for Scientific Agents

arXiv:2602. 17902v2 Announce Type: replace Abstract: Large language models (LLMs) can plan scientific workflows and generate code, but these capabilities do not specify how scientific state is validated, transferred and recorded across heterogeneous computational and experimental operations.

By Jiaru Bai, Abdulrahman Aldossary, Thomas Swanick, Marcel M\"uller, Yeonghun Kang, Changhyeok Choi, Naruki Yoshikawa, Zijian Zhang, Jin Won Lee, Tsz Wai Ko, Aiwei Yin, Mohammad Ghazi Vakili, Chris Crebolder, Varinia Bernales, Al\'an Aspuru-Guzik