Coarse Grained
Coarse-graining is a technique used across diverse scientific fields to simplify complex systems by reducing the level of detail in their representation, focusing on essential features while discarding less relevant ones. Current research emphasizes developing robust and transferable coarse-grained models using machine learning, particularly graph neural networks and diffusion models, to improve accuracy and efficiency in simulations and analyses. This approach is proving valuable in various applications, including molecular dynamics, image processing, and socioeconomic modeling, by enabling faster computations and facilitating the study of large-scale systems and long-term dynamics that would otherwise be intractable. The resulting insights are crucial for advancing scientific understanding and informing decision-making in fields ranging from drug discovery to urban planning.
Papers
The Latent Road to Atoms: Backmapping Coarse-grained Protein Structures with Latent Diffusion
Xu Han, Yuancheng Sun, Kai Chen, Kang Liu, Qiwei Ye
MixEHR-Nest: Identifying Subphenotypes within Electronic Health Records through Hierarchical Guided-Topic Modeling
Ruohan Wang, Zilong Wang, Ziyang Song, David Buckeridge, Yue Li