Related papers: Construction of Chemistry Inspired Dynamic Ansatz …

Many real-world tasks, from associative memory to symbolic reasoning, benefit from discrete, structured representations that standard continuous latent models can struggle to express. We introduce the Gaussian-Multinoulli Restricted…

Applications of machine learning in chemistry are often limited by the scarcity and expense of labeled data, restricting traditional supervised methods. In this work, we introduce a framework for molecular reasoning using general-purpose…

A range of generative machine learning models for the design of novel molecules and materials have been proposed in recent years. Models that can generate three-dimensional structures are particularly suitable for quantum chemistry…

Neural networks have been recently proposed as variational wave functions for quantum many-body systems [G. Carleo and M. Troyer, Science 355, 602 (2017)]. In this work, we focus on a specific architecture, known as Restricted Boltzmann…

Restricted Boltzmann machines (RBMs) and their extensions, called 'deep-belief networks', are powerful neural networks that have found applications in the fields of machine learning and artificial intelligence. The standard way to training…

Restricted Boltzmann Machines (RBMs) are one of the fundamental building blocks of deep learning. Approximate maximum likelihood training of RBMs typically necessitates sampling from these models. In many training scenarios, computationally…

The variational wave functions based on neural networks have recently started to be recognized as a powerful ansatz to represent quantum many-body states accurately. In order to show the usefulness of the method among all available…

Artificial Intelligence (AI) systems have shown good success at classifying. However, the lack of explainability is a true and significant challenge, especially in high-stakes domains, such as health and finance, where understanding is…

Restricted Boltzmann Machine (RBM) is a bipartite graphical model that is used as the building block in energy-based deep generative models. Due to numerical stability and quantifiability of the likelihood, RBM is commonly used with…

The restricted Boltzmann machine (RBM) is a neural network based on the Ising model, well known for its ability to learn probability distributions and stochastically generate new content. However, the high computational cost of Gibbs…

Restricted Boltzmann machines (RBMs) are powerful machine learning models, but learning and some kinds of inference in the model require sampling-based approximations, which, in classical digital computers, are implemented using expensive…

Restricted Boltzmann Machine (RBM) is an importan- t generative model modeling vectorial data. While applying an RBM in practice to images, the data have to be vec- torized. This results in high-dimensional data and valu- able spatial…

Machine-learning models are increasingly used to predict properties of atoms in chemical systems. There have been major advances in developing descriptors and regression frameworks for this task, typically starting from (relatively) small…

Boltzmann machines (BMs) are powerful energy-based generative models, but their heavy training cost has largely confined practical use to Restricted BMs (RBMs) trained with an efficient learning method called contrastive divergence. More…

Restricted Boltzmann Machines (RBMs) are a common family of undirected graphical models with latent variables. An RBM is described by a bipartite graph, with all observed variables in one layer and all latent variables in the other. We…

Generative molecular design has moved from proof-of-concept to real-world applicability, as marked by the surge in very recent papers reporting experimental validation. Key challenges in explainability and sample efficiency present…

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…

The Boltzmann Machine (BM) is a neural network composed of stochastically firing neurons that can learn complex probability distributions by adapting the synaptic interactions between the neurons. BMs represent a very generic class of…

A chemical reaction mechanism (CRM) is a sequence of molecular-level events involving bond-breaking/forming processes, generating transient intermediates along the reaction pathway as reactants transform into products. Understanding such…

We study the problem of learning graphical models with latent variables. We give the first algorithm for learning locally consistent (ferromagnetic or antiferromagnetic) Restricted Boltzmann Machines (or RBMs) with {\em arbitrary} external…