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

Enhanced sampling simulations make the computational study of rare events feasible. A large family of such methods crucially depends on the definition of some collective variables (CVs) that could provide a low-dimensional representation of…

Various studies that address the compressed sensing problem with Multiple Measurement Vectors (MMVs) have been recently carried. These studies assume the vectors of the different channels to be jointly sparse. In this paper, we relax this…

Variational Autoencoder is a scalable method for learning latent variable models of complex data. It employs a clear objective that can be easily optimized. However, it does not explicitly measure the quality of learned representations. We…

Variational Autoencoders (VAEs) have been shown to be remarkably effective in recovering model latent spaces for several computer vision tasks. However, currently trained VAEs, for a number of reasons, seem to fall short in learning…

EEG microstate analysis segments continuous brain electrical activity into brief, quasi-stable topographic configurations that reflect discrete functional brain states. Conventional approaches such as Modified K-Means operate directly in…

Analyzing and visualizing scientific ensemble datasets with high dimensionality and complexity poses significant challenges. Dimensionality reduction techniques and autoencoders are powerful tools for extracting features, but they often…

Autoencoders receive latent models of input data. It was shown in recent works that they also estimate probability density functions of the input. This fact makes using the Bayesian decision theory possible. If we obtain latent models of…

Developing accurate and efficient coarse-grained representations of proteins is crucial for understanding their folding, function, and interactions over extended timescales. Our methodology involves simulating proteins with molecular…

Machine learning (ML) tools such as encoder-decoder convolutional neural networks (CNN) can represent incredibly complex nonlinear functions which map between combinations of images and scalars. For example, CNNs can be used to map…

Variational autoencoders model high-dimensional data by positing low-dimensional latent variables that are mapped through a flexible distribution parametrized by a neural network. Unfortunately, variational autoencoders often suffer from…

Enhanced sampling methods typically require predefined collective variables (CVs) that presuppose knowledge of reaction coordinates, restricting the discovery of unanticipated transition mechanisms or intermediates. Here, we show that a…

High-throughput characterization often requires estimating parameters and model dimension from experimental data of limited quantity and quality. Such data may result in an ill-posed inverse problem, where multiple sets of parameters and…

Conflicting objectives present a considerable challenge in interleaving multi-task learning, necessitating the need for meticulous design and balance to ensure effective learning of a representative latent data space across all tasks…

This paper studies how to find compact state embeddings from high-dimensional Markov state trajectories, where the transition kernel has a small intrinsic rank. In the spirit of diffusion map, we propose an efficient method for learning a…

Computer simulations generate microscopic trajectories of complex systems at a single thermodynamic state point. We recently introduced a Maximum Caliber (MaxCal) approach for dynamical reweighting. Our approach mapped these trajectories to…

Sampling from high-dimensional Gibbs measures poses a challenge when the energy landscape consists of multiple metastable states. Enhanced-sampling methods mitigate this difficulty by introducing adaptive biasing potentials to facilitate…

The neural dynamics of the nematode C. elegans are experimentally low-dimensional and correspond to discrete behavioral states, where previous modeling work has found neural proxies for some of these states. Experimental results further…

Simultaneous recordings from thousands of neurons across multiple brain areas reveal rich mixtures of activity that are shared between regions and dynamics that are unique to each region. Existing alignment or multi-view methods neglect…

We investigate a variant of variational autoencoders where there is a superstructure of discrete latent variables on top of the latent features. In general, our superstructure is a tree structure of multiple super latent variables and it is…

Deep generative models have been wildly successful at learning coherent latent representations for continuous data such as video and audio. However, generative modeling of discrete data such as arithmetic expressions and molecular…