On the Importance of Configuration Search to the Predictivity of Lanthanide Selectivity
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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Engineering topics
Janssen, Jan
Publications and source records attributed to Janssen, Jan.
Workflows Community Summit 2024: Future Trends and Challenges in Scientific Workflows
The 2024 Workflows Community Summit report presents the outcomes of a three-day international gathering that brought together 109 experts from 18 countries to discuss future trends and challenges in scientific workflows. The summit focused on six key areas: time-sensitive workflows, convergence of AI and HPC workflows, multi-facility workflows, heterogeneous HPC environments, user experience and interfaces, and FAIR computational workflows. Discussions highlighted emerging challenges such as integrating AI with traditional HPC, managing workflows across diverse facilities, addressing heterogeneity in computing environments, and ensuring workflows are findable, accessible, interoperable, and reusable (FAIR). The report outlines recent advances, ongoing challenges, and provides recommendations for each topic area, emphasizing the need for standardization, improved interoperability, and the development of more sophisticated tools and frameworks to support the evolving landscape of scientific workflows in the era of exascale computing and AI integration.
97 MATHEMATICS AND COMPUTING↗
Linear graphlet models for accurate and interpretable cheminformatics
The surprising effectiveness of topology in the chemical sciences: graphlets in our open-source library, , provide accurate white-box 2D chemical property prediction.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗