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.
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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.
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.
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.
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.
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.