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

Biological sequence design (DNA, RNA, or peptides) with desired functional properties has applications in discovering novel nanomaterials, biosensors, antimicrobial drugs, and beyond. One common challenge is the ability to optimize complex…

A key obstacle in automated analytics and meta-learning is the inability to recognize when different datasets contain measurements of the same variable. Because provided attribute labels are often uninformative in practice, this task may be…

This paper studies the fundamental problem of learning deep generative models that consist of multiple layers of latent variables organized in top-down architectures. Such models have high expressivity and allow for learning hierarchical…

A goal in the kinetic characterization of a macromolecular system is the description of its slow relaxation processes, involving (i) identification of the structural changes involved in these processes, and (ii) estimation of the rates or…

Robust estimators for linear regression require non-convex objective functions to shield against adverse affects of outliers. This non-convexity brings challenges, particularly when combined with penalization in high-dimensional settings.…

A method is proposed to identify target states that optimize a metastability index amongst a set of trial states and use these target states as milestones (or core sets) to build Markov State Models (MSMs). If the optimized metastability…

Metadynamics, a member of the `flat histogram' class of advanced sampling algorithms, has been widely used in molecular simulations to drive the exploration of states separated by high free energy barriers and promote comprehensive sampling…

Auto-encoding Variational Bayes (AEVB) is a powerful and general algorithm for fitting latent variable models (a promising direction for unsupervised learning), and is well-known for training the Variational Auto-Encoder (VAE). In this…

While disentangled representations have shown promise in generative modeling and representation learning, their downstream usefulness remains debated. Recent studies re-defined disentanglement through a formal connection to symmetries,…

Variational Autoencoders (VAEs) have become a popular approach for dimensionality reduction. However, despite their ability to identify latent low-dimensional structures embedded within high-dimensional data, these latent representations…

Despite their ubiquity, variational autoencoders (VAEs) inherently suffer from posterior collapse, a failure mode in which latent variables are effectively ignored. This failure arises because explicit prior imposition drives optimization…

The data-based discovery of effective, coarse-grained (CG) models of high-dimensional dynamical systems presents a unique challenge in computational physics and particularly in the context of multiscale problems. The present paper offers a…

For effective human-robot teaming, it is important for the robots to be able to share their visual perception with the human operators. In a harsh remote collaboration setting, data compression techniques such as autoencoder can be utilized…

Addressing complex meteorological processes at a fine spatial resolution requires substantial computational resources. To accelerate meteorological simulations, researchers have utilized neural networks to downscale meteorological variables…

Learning shared structure across environments facilitates rapid learning and adaptive behavior in neural systems. This has been widely demonstrated and applied in machine learning to train models that are capable of generalizing to novel…

The ability to extract generative parameters from high-dimensional fields of data in an unsupervised manner is a highly desirable yet unrealized goal in computational physics. This work explores the use of variational autoencoders (VAEs)…

Learning useful representations of complex data has been the subject of extensive research for many years. With the diffusion of Deep Neural Networks, Variational Autoencoders have gained lots of attention since they provide an explicit…

Microscopy techniques generate vast amounts of complex image data that in principle can be used to discover simpler, interpretable, and parsimonious forms to reveal the underlying physical structures, such as elementary building blocks in…

Markov chain Monte Carlo samplers based on discretizations of (overdamped) Langevin dynamics are commonly used in the Bayesian inference and computational statistical physics literature to estimate high-dimensional integrals. One can…

Dimension of the encoder output (i.e., the code layer) in an autoencoder is a key hyper-parameter for representing the input data in a proper space. This dimension must be carefully selected in order to guarantee the desired reconstruction…