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
arXiv:2608. 04942v1 Announce Type: cross Abstract: CheMLFlow is an open-source platform for building and executing end-to-end, high-throughput, and agentic workflows for scientific and technological applications.
By Brendan Smith, Susana Lopez-Moreno, Eric Dolores-Cuenca, Sangil Kim, Jose L. Mendoza-Cortes, Nijamudheen Abdulrahiman
El Agente Potente is an agentic system that integrates typed execution graphs and a coding mode to facilitate machine‑learning interatomic potential (MLIP) driven atomistic simulations. Typed execution graphs offer structured, provenance‑aware workflows where large language models handle planning and routing while deterministic Python code performs scientific computation and validation. The coding agent builds customized workflows for tasks needing procedural flexibility, invoking existing Potente functions for supported calculations. The system is demonstrated across materials discovery, energy‑landscape exploration, adsorption, and catalytic reaction workflows, with benchmarks on reproducibility and LLM token cost.
By Tsz Wai Ko, Jiaru Bai, Thomas Swanick, Yeonghun Kang, Changhyeok Choi, Angelina Qihong Jiang, Aiwei Yin, Varinia Bernales, Al\'an Aspuru-Guzik
arXiv:2606. 03660v1 Announce Type: new Abstract: Large language models are increasingly used as chemistry assistants, yet most chemistry benchmarks still score only final answers.
By Hongyu Guo, Hao Li, He Cao, Gongbo Zhang, Li Yuan
CheMLFlow is an open-source platform for building and executing end-to-end, high-throughput, and agentic workflows for scientific and technological applications. CheMLFlow targets a common bottleneck in scientific machine learning development, where researchers often need to assemble data acquisition, curation, representation, model training, validation, screening, interpretation, and reporting into a reproducible pipeline, even when their primary research contribution concerns only one stage.
MolDesignBench is a new benchmark for evaluating large language model (LLM)-based agents in scenario‑grounded molecular design. It contains 2,000 generation and optimization tasks that blend implicit narrative requirements with explicit property and functional‑group constraints, including infeasible cases, and require the use of 17 specialized chemistry tools. Experiments with leading LLMs show low success rates (best ~43%) and highlight failures in implicit‑constraint reasoning, infeasibility detection, and tool usage, underscoring the benchmark’s role in identifying key bottlenecks for future research.
By Yongjun Jeong, Hanbum Ko, Ye Rin Kim, Chanhui Lee, Rodrigo Hormazabal, Jaewan Lee, Sehui Han, Sungbin Lim, Sungwoong Kim