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Inverse protein folding -- the task of predicting a protein sequence from its backbone atom coordinates -- has surfaced as an important problem in the "top down", de novo design of proteins. Contemporary approaches have cast this problem as…

Excitement at the prospect of using data-driven generative models to sample configurational ensembles of biomolecular systems stems from the extraordinary success of these models on a diverse set of high-dimensional sampling tasks. Unlike…

In this paper, we propose a multi-stage and high-resolution model for image synthesis that uses fine-grained attributes and masks as input. With a fine-grained attribute, the proposed model can detailedly constrain the features of the…

The advent of advanced crystallographic techniques has shifted structural biology from static, single-conformer models toward probing protein dynamics. Extracting cooperative motions from temporally and spatially averaged electron density…

Elastic network models, simple structure-based representations of biomolecules where atoms interact via short-range harmonic potentials, provide great insight into a molecule's internal dynamics and mechanical properties at extremely low…

Compressed sensing (CS) leverages the sparsity prior to provide the foundation for fast magnetic resonance imaging (fastMRI). However, iterative solvers for ill-posed problems hinder their adaption to time-critical applications. Moreover,…

From a coarse-grained perspective the motif of a self-activating species, activating a second species which acts as its own repressor, is widely found in biological systems, in particular in genetic systems with inherent oscillatory…

We propose a new score-based model with one-step sampling. Previously, score-based models were burdened with heavy computations due to iterative sampling. For substituting the iterative process, we train a standalone generator to compress…

Recently pretrained generative models have shown promising results for subsampled Fourier Ptychography (FP) in terms of quality of reconstruction for extremely low sampling rate and high noise. However, one of the significant drawbacks of…

We propose a new multi-scale molecular dynamics simulation method which can achieve high accuracy and high sampling efficiency simultaneously without aforehand knowledge of the coarse grained (CG) potential and test it for a biomolecular…

Sequential dependencies present a fundamental bottleneck in deploying large-scale autoregressive models, particularly for real-time applications. While traditional optimization approaches like pruning and quantization often compromise model…

In this work, we present a novel and practical approach to address one of the longstanding problems in computer vision: 2D and 3D affine invariant feature matching. Our Grassmannian Graph (GrassGraph) framework employs a two stage procedure…

Gaussian Processes (GPs) are highly expressive, probabilistic models. A major limitation is their computational complexity. Naively, exact GP inference requires $\mathcal{O}(N^3)$ computations with $N$ denoting the number of modeled points.…

Variational methods that rely on a recognition network to approximate the posterior of directed graphical models offer better inference and learning than previous methods. Recent advances that exploit the capacity and flexibility in this…

In recent years, deep learning techniques have made significant strides in molecular generation for specific targets, driving advancements in drug discovery. However, existing molecular generation methods present significant limitations:…

Designing protein sequences that fold into a target 3-D structure, termed as the inverse folding problem, is central to protein engineering. However, it remains challenging due to the vast sequence space and the importance of local…

The large time and length scales and, not least, the vast number of particles involved in industrial-scale simulations inflate the computational costs of the Discrete Element Method (DEM) excessively. Coarse grain models can help to lower…

We describe a combination of all-atom simulations with CABS, a well-established coarse-grained protein modeling tool, into a single multiscale protocol. The simulation method has been tested on the C-terminal beta hairpin of protein G, a…

The fusion of multispectral and panchromatic images is always dubbed pansharpening. Most of the available deep learning-based pan-sharpening methods sharpen the multispectral images through a one-step scheme, which strongly depends on the…

This paper tackles the problem of learning a finer representation than the one provided by training labels. This enables fine-grained category retrieval of images in a collection annotated with coarse labels only. Our network is learned…