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
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
arXiv:2607. 22677v1 Announce Type: cross Abstract: Scientific datasets intended for AI use require both computational readiness for model training and metadata readiness for discovery, sharing, and reuse.
By Sean R. Wilkinson, Polina Shpilker, Wesley Brewer
arXiv:2607. 02771v1 Announce Type: new Abstract: Leadership computing facilities steward large-scale scientific datasets that routinely require substantial transformation before serving as AI training data.
By Sean R. Wilkinson, Valentine G. Anantharaj, Jong Youl Choi, Ketan Maheshwari, Marshall McDonnell, Massimiliano Lupo Pasini, Polina Shpilker, Renan Souza, Patrick Widener, Sarp Oral, Wesley Brewer
arXiv:2606. 18425v1 Announce Type: cross Abstract: Scientific workflow management systems (WMS) support scalable and reproducible execution of complex pipelines, but workflow design, implementation, and debugging remain largely manual and require significant expertise.
By Komal Thareja, Hamza Safri, Rajiv Mayani, Anirban Mandal, Ewa Deelman
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