Date | People | Title | Paper Link | Author | Publication Year | Topic | Key Word |
---|---|---|---|---|---|---|---|
4/16/2025 | Qianchen | Generalized-ensemble algorithms: enhanced sampling techniques for Monte Carlo and molecular dynamics simulations | https://www.sciencedirect.com/science/article/pii/S1093326303001980 | Yuko Okamoto | 2003 | MD Algorithm | Replica Exchange; Generalized-ensemble |
4/16/2025 | Rangana | Generative artificial intelligence for computational chemistry: a roadmap to predicting emergent phenomena | https://arxiv.org/abs/2409.03118 | Pratyush Tiwary | 2027 | Generative artificial intelligence | AI overview |
4/16/2025 | Jokent | Unsupervised Learning of Progress Coordinates during Weighted Ensemble Simulations: Application to NTL9 Protein Folding | https://pubs.acs.org/doi/full/10.1021/acs.jctc.4c01136 | Lillian Chong | 2025 | Unsupervised Learning for Binless Weighted Ensemble | CVAE, Weighted Ensemble |