Markov chain Monte Carlo (MCMC) techniques are usually used to infer model parameters when closed-form inference is not feasible, with one of the simplest MCMC methods being the random walk Metropolis–Hastings (MH) algorithm. The MH algorithm suffers from random walk behaviour, which results in inefficient exploration of the target posterior distribution. This method has been improved upon, with algorithms such as Metropolis Adjusted Langevin Monte Carlo (MALA) and Hamiltonian Monte Carlo being examples of popular modifications to MH. In this work, we revisit the MH algorithm to reduce the autocorrelations in the generated samples without adding significant computational time. We present the: (1) Stochastic Volatility Metropolis–Hastings (SVMH) algorithm, which is based on using a random scaling matrix in the MH algorithm, and (2) Locally Scaled Metropolis–Hastings (LSMH) algorithm, in which the scaled matrix depends on the local geometry of the target distribution. For both these algorithms, the proposal distribution is still Gaussian centred at the current state. The empirical results show that these minor additions to the MH algorithm significantly improve the effective sample rates and predictive performance over the vanilla MH method. The SVMH algorithm produces similar effective sample sizes to the LSMH method, with SVMH outperforming LSMH on an execution time normalised effective sample size basis. The performance of the proposed methods is also compared to the MALA and the current state-of-art method being the No-U-Turn sampler (NUTS). The analysis is performed using a simulation study based on Neal’s funnel and multivariate Gaussian distributions and using real world data modeled using jump diffusion processes and Bayesian logistic regression. Although both MALA and NUTS outperform the proposed algorithms on an effective sample size basis, the SVMH algorithm has similar or better predictive performance when compared to MALA and NUTS across the various targets. In addition, the SVMH algorithm outperforms the other MCMC algorithms on a normalised effective sample size basis on the jump diffusion processes datasets. These results indicate the overall usefulness of the proposed algorithms. Full article

The machine learning techniques for Markov random fields are fundamental in various fields involving pattern recognition, image processing, sparse modeling, and earth science, and a Boltzmann machine is one of the most important models in Markov random fields. However, the inference and learning problems in the Boltzmann machine are NP-hard. The investigation of an effective learning algorithm for the Boltzmann machine is one of the most important challenges in the field of statistical machine learning. In this paper, we study Boltzmann machine learning based on the (first-order) spatial Monte Carlo integration method, referred to as the 1-SMCI learning method, which was proposed in the author’s previous paper. In the first part of this paper, we compare the method with the maximum pseudo-likelihood estimation (MPLE) method using a theoretical and a numerical approaches, and show the 1-SMCI learning method is more effective than the MPLE. In the latter part, we compare the 1-SMCI learning method with other effective methods, ratio matching and minimum probability flow, using a numerical experiment, and show the 1-SMCI learning method outperforms them. Full article

In this paper, we present our generalized kinetic Monte Carlo (kMC) framework for the simulation of organic semiconductors and electronic devices such as solar cells (OSCs) and light-emitting diodes (OLEDs). Our model generalizes the geometrical representation of the multifaceted properties of the organic material by the use of a non-cubic, generalized Voronoi tessellation and a model that connects sites to polymer chains. Herewith, we obtain a realistic model for both amorphous and crystalline domains of small molecules and polymers. Furthermore, we generalize the excitonic processes and include triplet exciton dynamics, which allows an enhanced investigation of OSCs and OLEDs. We outline the developed methods of our generalized kMC framework and give two exemplary studies of electrical and optical properties inside an organic semiconductor. Full article