Comments17 pages; Accepted to be published as part of the 17. Uni-DAS e.V. Workshop "Fahrerassistenz und automatisiertes Fahren", September 29-30, 2026
A Modular Agentic Framework for Synthetically Constrained Multi-Objective Hit-to-Lead Optimization
用于合成约束多目标先导化合物优化的模块化智能体框架
Kelvin P. Idanwekhai, Enes Kelestemur, Benjamin Strickland, Matthew Hart, Steini Davidsson, Angelos Angelopoulos, Ron Alterovitz, Marcello DeLuca, Alexander Tropsha
Generative and multimodal AI for materials prediction and design: Progress, challenges, and perspectives
用于材料预测和设计的生成式和多模态人工智能:进展、挑战与展望
Xianyuan Liu, Charles Anjah, Benjamin E. Jolly, Jonathon F. S. Markanday, Joshua Berry, Haolin Wang, Nicola A. Morley, Robert D. J. Oliver, Alexandra J. Ramadan, Delvin Ce Zhang, Katerina A. Christofidou, Haiping Lu
机构
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School of Computer Science, University of Sheffield, Sheffield, UK(计算机科学学院,谢菲尔德大学)
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Centre for Machine Intelligence, University of Sheffield, Sheffield, UK(智能机器研究中心,谢菲尔德大学)
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School of Chemical, Materials and Biological Engineering, University of Sheffield, Sheffield, UK(化学、材料与生物工程学院,谢菲尔德大学)
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Henry Royce Institute, Royce Discovery Centre, University of Sheffield, Sheffield, UK(亨利·罗伊奇研究所,谢菲尔德大学)
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Materials Nexus Ltd., Salisbury House, Cambridge, UK(材料 nexus 有限公司,剑桥,英国)
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School of Mathematical and Physical Sciences, University of Sheffield, Sheffield, UK(数学与物理科学学院,谢菲尔德大学)