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.
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: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: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:2608. 02027v1 Announce Type: new Abstract: We present scikit-fingerprints, a comprehensive, fully scikit-learn compatible library for molecular machine learning in Python, based on RDKit.
By Jakub Adamczyk, Adam Staniszewski
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:2607. 16038v1 Announce Type: new Abstract: Scientific work increasingly spans heterogeneous artifacts -- papers, code, datasets, scientific file formats, model outputs, figures, manuscripts, and team decisions -- yet general-purpose AI assistants rarely preserve these objects as a coherent, auditable research state.
By SciForge Team, Zhangyang Gao, Minghao Fang, Yifei Liu, Hanhui Yang, Xinyu Gu, Shixiang Tang, Siqi Sun, Lei Bai, Cheng Tan, Mengdi Liu, Hao Wu, Shuizhou Chen
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
arXiv:2509. 23426v3 Announce Type: replace Abstract: AI scientists are emerging computational systems that serve as collaborative partners in discovery.
By Shanghua Gao, Richard Zhu, Pengwei Sui, Zhenglun Kong, Sufian Aldogom, Yepeng Huang, Ayush Noori, Reza Shamji, Krishna Parvataneni, Theodoros Tsiligkaridis, Marinka Zitnik
arXiv:2607. 01647v1 Announce Type: cross Abstract: Data science aims to derive actionable insights from heterogeneous raw data, unlocking the value of the massive amounts of data generated in modern society.
By Zhaoyan Sun, Shan Zhong, Daizhou Wen, Jiaxing Han, Guoliang Li, Ying Yan, Peng Zhang, Yu Su, Xiang Qi, Baolin Sun, Chengyuan Yang, Tao Fang, Huaiyu Ruan
arXiv:2512. 05462v2 Announce Type: replace-cross Abstract: Pharmaceutical drug discovery demands machine learning (ML) infrastructure that goes beyond general-purpose Machine Learning Operations (MLOps): inference-time composition of multiple models for multi-parameter optimization (MPO), version management for physics-based models without serialized ML artifacts, enterprise compound library precomputation, and governance structured around scientific organizational units rather than generic access controls.
By Yan-Shiun Wu, Sai Mahit Vaddadi, Zachary A. Rollins, Nathan A. Morin