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Estimation of Distribution Algorithms (EDAs) require flexible probability models that can be efficiently learned and sampled. Restricted Boltzmann Machines (RBMs) are generative neural networks with these desired properties. We integrate an…

We describe a class of growth algorithms for finding low energy states of heteropolymers. These polymers form toy models for proteins, and the hope is that similar methods will ultimately be useful for finding native states of real proteins…

Restricted Boltzmann machines (RBMs) are a powerful class of generative models, but their training requires computing a gradient that, unlike supervised backpropagation on typical loss functions, is notoriously difficult even to…

Energy-based generative models, such as restricted Boltzmann machines (RBMs), require unbiased Boltzmann samples for effective training. Classical Markov chain Monte Carlo methods, however, converge slowly and yield correlated samples,…

In recent years, machine learning has demonstrated impressive capability in handling molecular science tasks. To support various molecular properties at scale, machine learning models are trained in the multi-task learning paradigm.…

Sampling equilibrium molecular configurations from the Boltzmann distribution is a longstanding challenge. Boltzmann Generators (BGs) address this by combining exact-likelihood generative models with importance sampling, but practical…

The generation of conformers has been a long-standing interest to structural chemists and biologists alike. A subset of proteins known as intrinsically disordered proteins (IDPs) fail to exhibit a fixed structure and, therefore, must also…

Data imbalance in training data often leads to biased predictions from trained models, which in turn causes ethical and social issues. A straightforward solution is to carefully curate training data, but given the enormous scale of modern…

Graphical models are powerful tools for modeling high-dimensional data, but learning graphical models in the presence of latent variables is well-known to be difficult. In this work we give new results for learning Restricted Boltzmann…

Efficient sampling from the Boltzmann distribution given its energy function is a key challenge for modeling complex physical systems such as molecules. Boltzmann Generators address this problem by leveraging continuous normalizing flows to…

Advances in machine learning and increased computational power have driven progress in energy-related research. However, limited access to private energy data from buildings hinders traditional regression models relying on historical data.…

Use energy-based model for bridge-type innovation. The loss function is explained by the game theory, the logic is clear and the formula is simple and clear. Thus avoid the use of maximum likelihood estimation to explain the loss function…

Machine learning has affected the way in which many phenomena for various domains are modelled, one of these domains being that of structural dynamics. However, because machine-learning algorithms are problem-specific, they often fail to…

Scalable sampling of molecular states in thermodynamic equilibrium is a long-standing challenge in statistical physics. Boltzmann generators tackle this problem by pairing normalizing flows with importance sampling to obtain uncorrelated…

Generative models have the ability to synthesize data points drawn from the data distribution, however, not all generated samples are high quality. In this paper, we propose using a combination of coresets selection methods and ``entropic…

Advances in deep generative modelling have not translated well to tabular data. We argue that this is caused by a mismatch in structure between popular generative models and discriminative models of tabular data. We thus devise a technique…

Generative models are used in a wide range of applications building on large amounts of contextually rich information. Due to possible privacy violations of the individuals whose data is used to train these models, however, publishing or…

We investigate the thermodynamic properties of a Restricted Boltzmann Machine (RBM), a simple energy-based generative model used in the context of unsupervised learning. Assuming the information content of this model to be mainly reflected…

Restricted Boltzmann Machines (RBMs) and models derived from them have been successfully used as basic building blocks in deep artificial neural networks for automatic features extraction, unsupervised weights initialization, but also as…

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…