Jiahui Chen

Qi Lin, Wensheng Gan, Yongdong Wu et al.

Nowadays, the environments of smart systems for Industry 4.0 and Internet of Things (IoT) are experiencing fast industrial upgrading. Big data technologies such as design making, event detection, and classification are developed to help manufacturing organizations to achieve smart systems. By applying data analysis, the potential values of rich data can be maximized and thus help manufacturing organizations to finish another round of upgrading. In this paper, we propose two new algorithms with respect to big data analysis, namely UFC$_{gen}$ and UFC$_{fast}$. Both algorithms are designed to collect three types of patterns to help people determine the market positions for different product combinations. We compare these algorithms on various types of datasets, both real and synthetic. The experimental results show that both algorithms can successfully achieve pattern classification by utilizing three different types of interesting patterns from all candidate patterns based on user-specified thresholds of utility and frequency. Furthermore, the list-based UFC$_{fast}$ algorithm outperforms the level-wise-based UFC$_{gen}$ algorithm in terms of both execution time and memory consumption.

Jiahui Chen, Weihua Geng, Guo-Wei Wei

Monte Carlo (MC) methods are important computational tools for molecular structure optimizations and predictions. When solvent effects are explicitly considered, MC methods become very expensive due to the large degree of freedom associated with the water molecules and mobile ions. Alternatively implicit-solvent MC can largely reduce the computational cost by applying a mean field approximation to solvent effects and meanwhile maintains the atomic detail of the target molecule. The two most popular implicit-solvent models are the Poisson-Boltzmann (PB) model and the Generalized Born (GB) model in a way such that the GB model is an approximation to the PB model but is much faster in simulation time. In this work, we develop a machine learning-based implicit-solvent Monte Carlo (MLIMC) method by combining the advantages of both implicit solvent models in accuracy and efficiency. Specifically, the MLIMC method uses a fast and accurate PB-based machine learning (PBML) scheme to compute the electrostatic solvation free energy at each step. We validate our MLIMC method by using a benzene-water system and a protein-water system. We show that the proposed MLIMC method has great advantages in speed and accuracy for molecular structure optimization and prediction.