2 papers
physics.chem-ph2025
Omics-scale polymer computational database transferable to real-world artificial intelligence applications
Ryo Yoshida, Yoshihiro Hayashi, Hidemine Furuya +103
Developing large-scale foundational datasets is a critical milestone in advancing artificial intelligence (AI)-driven scientific innovation. However, unlike AI-mature fields such a…
cond-mat.mtrl-sci2024
SPACIER: On-Demand Polymer Design with Fully Automated All-Atom Classical Molecular Dynamics Integrated into Machine Learning Pipelines
Shun Nanjo, Arifin, Hayato Maeda +5
Machine learning has rapidly advanced the design and discovery of new materials with targeted applications in various systems. First-principles calculations and other computer expe…