ISTA-Net: Interpretable Optimization-Inspired Deep Network for Image Compressive Sensing

With the aim of developing a fast yet accurate algorithm for compressive sensing (CS) reconstruction of natural images, we combine in this paper the merits of two existing categories of CS methods: the structure insights of traditional optimization-based methods and the speed of recent network-based ones. Specifically, we propose a novel structured deep network, dubbed ISTA-Net, which is inspired by the Iterative Shrinkage-Thresholding Algorithm (ISTA) for optimizing a general $\ell_1$ norm CS reconstruction model. To cast ISTA into deep network form, we develop an effective strategy to solve the proximal mapping associated with the sparsity-inducing regularizer using nonlinear transforms. All the parameters in ISTA-Net (\eg nonlinear transforms, shrinkage thresholds, step sizes, etc.) are learned end-to-end, rather than being hand-crafted. Moreover, considering that the residuals of natural images are more compressible, an enhanced version of ISTA-Net in the residual domain, dubbed {ISTA-Net}$^+$, is derived to further improve CS reconstruction. Extensive CS experiments demonstrate that the proposed ISTA-Nets outperform existing state-of-the-art optimization-based and network-based CS methods by large margins, while maintaining fast computational speed. Our source codes are available: \textsl{http://jianzhang.tech/projects/ISTA-Net}.Comment: 10 pages, 6 figures, 4 Tables. To appear in CVPR 201

Unfolding Hidden Barriers by Active Enhanced Sampling

Collective variable (CV) or order parameter based enhanced sampling algorithms have achieved great success due to their ability to efficiently explore the rough potential energy landscapes of complex systems. However, the degeneracy of microscopic configurations, originating from the orthogonal space perpendicular to the CVs, is likely to shadow "hidden barriers" and greatly reduce the efficiency of CV-based sampling. Here we demonstrate that systematic machine learning CV, through enhanced sampling, can iteratively lift such degeneracies on the fly. We introduce an active learning scheme that consists of a parametric CV learner based on deep neural network and a CV-based enhanced sampler. Our active enhanced sampling (AES) algorithm is capable of identifying the least informative regions based on a historical sample, forming a positive feedback loop between the CV learner and sampler. This approach is able to globally preserve kinetic characteristics by incrementally enhancing both sample completeness and CV quality.Comment: 5 pages, 3 figure

Transferable neural networks for enhanced sampling of protein dynamics

Variational auto-encoder frameworks have demonstrated success in reducing complex nonlinear dynamics in molecular simulation to a single non-linear embedding. In this work, we illustrate how this non-linear latent embedding can be used as a collective variable for enhanced sampling, and present a simple modification that allows us to rapidly perform sampling in multiple related systems. We first demonstrate our method is able to describe the effects of force field changes in capped alanine dipeptide after learning a model using AMBER99. We further provide a simple extension to variational dynamics encoders that allows the model to be trained in a more efficient manner on larger systems by encoding the outputs of a linear transformation using time-structure based independent component analysis (tICA). Using this technique, we show how such a model trained for one protein, the WW domain, can efficiently be transferred to perform enhanced sampling on a related mutant protein, the GTT mutation. This method shows promise for its ability to rapidly sample related systems using a single transferable collective variable and is generally applicable to sets of related simulations, enabling us to probe the effects of variation in increasingly large systems of biophysical interest.Comment: 20 pages, 10 figure