Efficient Stochastic Simulation Algorithm for Chemically Reacting Systems Based on Support Vector Regression

The stochastic simulation algorithm （SSA） accurately depicts spatially homogeneous wellstirred chemically reacting systems with small populations of chemical species and properly represents noise, but it is often abandoned when modeling larger systems because of its computational complexity. In this work, a twin support vector regression based stochastic simulations algorithm （TS^3A） is proposed by combining the twin support vector regression and SSA, the former is a well-known robust regression method in machine learning. Numerical results indicate that this proposed algorithm can be applied to a wide range of chemically reacting systems and obtain significant improvements on efficiency and accuracy with fewer simulating runs over the existing methods.

Automatically Finding the Number of Clusters Based on Simulated Annealing

Based on simulated annealing (SA), automatically finding the number of clusters (AFNC) is proposed in this paper to determine the number of clusters and their initial centers. It is a simple and automatic method that combines local search with two widely-accepted global analysis techniques, namely careful-seeding (CS) and distance-histogram (DH). The procedure for finding a cluster is formulated as mountain-climbing, and the mountain is defined as the convergent domain of SA.When arriving at the peak of one mountain, AFNC has found one of the clusters in the dataset, and its initial center is the peak. Then, AFNC continues to climb up another mountain from a new starting point found by CS till the termination condition is satisfied. In the procedure of climbing-up mountain, the local dense region for searching the next state of SA is found by analyzing the distance histogram. Experimental results show that AFNC can achieve consistent performance for a wide range of datasets. © 2017, Shanghai Jiaotong University and Springer-Verlag Berlin Heidelberg.