相关论文: A Deep Autoencoder Framework for Discovery of Meta…

Variational autoencoders (VAEs) combine latent variables with amortized variational inference, whose optimization usually converges into a trivial local optimum termed posterior collapse, especially in text modeling. By tracking the…

Monte Carlo simulations are widely used to simulate complex molecular systems, but standard approaches suffer from metastability. Lately, the use of non-local proposal updates in a collective-variable (CV) space has been proposed in several…

While the beta-VAE family is aiming to find disentangled representations and acquire human-interpretable generative factors, like what an ICA (from the linear domain) does, we propose Full Encoder, a novel unified autoencoder framework as a…

Conventional magneto-static finite element analysis of electrical machine design is time-consuming and computationally expensive. Since each machine topology has a distinct set of parameters, design optimization is commonly performed…

Inspired by the success of deep learning techniques in the physical and chemical sciences, we apply a modification of an autoencoder type deep neural network to the task of dimension reduction of molecular dynamics data. We can show that…

The joint optimization of the reconstruction and classification error is a hard non convex problem, especially when a non linear mapping is utilized. In order to overcome this obstacle, a novel optimization strategy is proposed, in which a…

AlphaFold is a neural-network-based tool for the prediction of 3D structures of protein. In CASP14, a blind structure prediction challenge, it performed significantly better than other competitors, which makes it the best available…

The study of the rare transitions that take place between long lived metastable states is a major challenge in molecular dynamics simulations. Many of the methods suggested to address this problem rely on the identification of the slow…

Unsupervised learning aims at the discovery of hidden structure that drives the observations in the real world. It is essential for success in modern machine learning. Latent variable models are versatile in unsupervised learning and have…

Designing an appropriate set of collective variables is crucial to the success of several enhanced sampling methods. Here we focus on how to obtain such variables from information limited to the metastable states. We characterize these…

Conformational sampling of biomolecules using molecular dynamics simulations often produces large amount of high dimensional data that makes it difficult to interpret using conventional analysis techniques. Dimensionality reduction methods…

Deep learning approaches process data in a layer-by-layer way with intermediate (or latent) features. We aim at designing a general solution to optimize the latent manifolds to improve the performance on classification, segmentation,…

Conformal Autoencoders are a neural network architecture that imposes orthogonality conditions between the gradients of latent variables to obtain disentangled representations of data. In this work we show that orthogonality relations…

Understanding kinetics and thermodynamics profile of biomolecules is necessary to understand their functional roles which has a major impact in mechanism driven drug discovery. Molecular dynamics simulation has been routinely used to…

Enhanced sampling methods are indispensable in computational physics and chemistry, where atomistic simulations cannot exhaustively sample the high-dimensional configuration space of dynamical systems due to the sampling problem. A class of…

Generating a data set that is representative of the accessible configuration space of a molecular system is crucial for the robustness of machine learned interatomic potentials (MLIP). However, the complexity of molecular systems,…

Free energy biasing methods have proven to be powerful tools to accelerate the simulation of important conformational changes of molecules by modifying the sampling measure. However, most of these methods rely on the prior knowledge of…

Elucidating the functional mechanisms of the primary visual cortex (V1) remains a fundamental challenge in systems neuroscience. Current computational models face two critical limitations, namely the challenge of cross-modal integration…

Characterizing the relationship between neural population activity and behavioral data is a central goal of neuroscience. While latent variable models (LVMs) are successful in describing high-dimensional time-series data, they are typically…

We present an algorithm to learn the relevant latent variables of a large-scale discretized physical system and predict its time evolution using thermodynamically-consistent deep neural networks. Our method relies on sparse autoencoders,…