155,759 research outputs found
Molecular modeling for physical property prediction
Multiscale modeling is becoming the standard approach for process study in a broader framework that promotes computer aided integrated product and process design. In addition to usual purity requirements, end products must meet new constraints in terms of environmental impact, safety of goods and people, specific properties. This chapter adresses the use of molecular modeling tools for the prediction of physical property usefull for chemical engineering practice
Hamiltonian Monte Carlo Acceleration Using Surrogate Functions with Random Bases
For big data analysis, high computational cost for Bayesian methods often
limits their applications in practice. In recent years, there have been many
attempts to improve computational efficiency of Bayesian inference. Here we
propose an efficient and scalable computational technique for a
state-of-the-art Markov Chain Monte Carlo (MCMC) methods, namely, Hamiltonian
Monte Carlo (HMC). The key idea is to explore and exploit the structure and
regularity in parameter space for the underlying probabilistic model to
construct an effective approximation of its geometric properties. To this end,
we build a surrogate function to approximate the target distribution using
properly chosen random bases and an efficient optimization process. The
resulting method provides a flexible, scalable, and efficient sampling
algorithm, which converges to the correct target distribution. We show that by
choosing the basis functions and optimization process differently, our method
can be related to other approaches for the construction of surrogate functions
such as generalized additive models or Gaussian process models. Experiments
based on simulated and real data show that our approach leads to substantially
more efficient sampling algorithms compared to existing state-of-the art
methods
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