Cai Chen

Wujie Wang, Minkai Xu, Chen Cai et al.

Coarse-graining (CG) of molecular simulations simplifies the particle representation by grouping selected atoms into pseudo-beads and drastically accelerates simulation. However, such CG procedure induces information losses, which makes accurate backmapping, i.e., restoring fine-grained (FG) coordinates from CG coordinates, a long-standing challenge. Inspired by the recent progress in generative models and equivariant networks, we propose a novel model that rigorously embeds the vital probabilistic nature and geometric consistency requirements of the backmapping transformation. Our model encodes the FG uncertainties into an invariant latent space and decodes them back to FG geometries via equivariant convolutions. To standardize the evaluation of this domain, we provide three comprehensive benchmarks based on molecular dynamics trajectories. Experiments show that our approach always recovers more realistic structures and outperforms existing data-driven methods with a significant margin.

Adriana-Simona Mihaita, Zheyuan Liu, Chen Cai et al.

Predicting traffic incident duration is a major challenge for many traffic centres around the world. Most research studies focus on predicting the incident duration on motorways rather than arterial roads, due to a high network complexity and lack of data. In this paper we propose a bi-level framework for predicting the accident duration on arterial road networks in Sydney, based on operational requirements of incident clearance target which is less than 45 minutes. Using incident baseline information, we first deploy a classification method using various ensemble tree models in order to predict whether a new incident will be cleared in less than 45min or not. If the incident was classified as short-term, then various regression models are developed for predicting the actual incident duration in minutes by incorporating various traffic flow features. After outlier removal and intensive model hyper-parameter tuning through randomized search and cross-validation, we show that the extreme gradient boost approach outperformed all models, including the gradient-boosted decision-trees by almost 53%. Finally, we perform a feature importance evaluation for incident duration prediction and show that the best prediction results are obtained when leveraging the real-time traffic flow in vicinity road sections to the reported accident location.