Related papers: Using Restricted Boltzmann Machines to Model Molec…

A parameterization strategy for molecular models on the basis of force fields is proposed, which allows a rapid development of models for small molecules by using results from quantum mechanical (QM) ab initio calculations and thermodynamic…

The success of first principles electronic structure calculation for predictive modeling in chemistry, solid state physics, and materials science is constrained by the limitations on simulated length and time scales due to computational…

Restricted Boltzmann machines (RBMs) are energy-based neural-networks which are commonly used as the building blocks for deep architectures neural architectures. In this work, we derive a deterministic framework for the training,…

Restricted Boltzmann machines (RBMs) are energy-based models analogous to the Ising model and are widely applied in statistical machine learning. The standard inverse Ising problem with a complete dataset requires computing both data and…

We consider restricted Boltzmann machines with a binary visible layer and a Gaussian hidden layer trained by an unlabelled dataset composed of noisy realizations of a single ground pattern. We develop a statistical mechanics framework to…

We propose a new approach to combine Restricted Boltzmann Machines (RBMs) that can be used to solve combinatorial optimization problems. This allows synthesis of larger models from smaller RBMs that have been pretrained, thus effectively…

We propose a scheme to calibrate the internal parameters of a quantum annealer to obtain well-approximated samples for training a restricted Boltzmann machine (RBM). Empirically, samples from quantum annealers obey the Boltzmann…

A restricted Boltzmann machine (RBM) is a generative neural-network model with many novel applications such as collaborative filtering and acoustic modeling. An RBM lacks the capacity to retain memory, making it inappropriate for dynamic…

A GPU-accelerated version of the lattice Boltzmann method for efficient simulation of soft materials is introduced. Unlike standard approaches, this method reconstructs the distribution functions from available hydrodynamic variables…

We introduce a class of interatomic potential models that can be automatically generated from data consisting of the energies and forces experienced by atoms, derived from quantum mechanical calculations. The resulting model does not have a…

A restricted Boltzmann machine is a generative probabilistic graphic network. A probability of finding the network in a certain configuration is given by the Boltzmann distribution. Given training data, its learning is done by optimizing…

Representation by neural networks, in particular by restricted Boltzmann machines (RBM), has provided a powerful computational tool to solve quantum many-body problems. An important open question is how to characterize which class of…

Machine learning methods are powerful in distinguishing different phases of matter in an automated way and provide a new perspective on the study of physical phenomena. We train a Restricted Boltzmann Machine (RBM) on data constructed with…

Here, we propose a novel method for representation of general spin systems using Restricted Boltzmann Machine with Softmax Regression (SRBM) that follows the probability distribution of the training data. SRBM training is performed using…

Finding reduced models of spatially-distributed chemical reaction networks requires an estimation of which effective dynamics are relevant. We propose a machine learning approach to this coarse graining problem, where a maximum entropy…

The analysis of mixed data has been raising challenges in statistics and machine learning. One of two most prominent challenges is to develop new statistical techniques and methodologies to effectively handle mixed data by making the data…

The infinite restricted Boltzmann machine (iRBM) is an extension of the classic RBM. It enjoys a good property of automatically deciding the size of the hidden layer according to specific training data. With sufficient training, the iRBM…

This paper describes a novel energy-based probabilistic distribution that represents complex-valued data and explains how to apply it to direct feature extraction from complex-valued spectra. The proposed model, the complex-valued…

Restricted Boltzmann machines (RBMs) and their variants are usually trained by contrastive divergence (CD) learning, but the training procedure is an unsupervised learning approach, without any guidances of the background knowledge. To…

A new approach to maximum likelihood learning of discrete graphical models and RBM in particular is introduced. Our method, Perturb and Descend (PD) is inspired by two ideas (I) perturb and MAP method for sampling (II) learning by…