相关论文: Improving Protein Gamma-Turn Prediction Using Ince…
This paper presents a machine learning methodology to improve the predictions of traditional RANS turbulence models in channel flows subject to strong variations in their thermophysical properties. The developed formulation contains several…
Flow-Imaging Microscopy (FIM) is commonly used in both academia and industry to characterize subvisible particles (those $\le 25 \mu m$ in size) in protein therapeutics. Pharmaceutical companies are required to record vast volumes of FIM…
Capsule networks (CapsNets) have recently shown promise to excel in most computer vision tasks, especially pertaining to scene understanding. In this paper, we explore CapsNet's capabilities in optical flow estimation, a task at which…
Inspired by two basic mechanisms in animal visual systems, we introduce a feature transform technique that imposes invariance properties in the training of deep neural networks. The resulting algorithm requires less parameter tuning, trains…
Revealing and analyzing the various properties of materials is an essential and critical issue in the development of materials, including batteries, semiconductors, catalysts, and pharmaceuticals. Traditionally, these properties have been…
The wide adoption of Convolutional Neural Networks (CNNs) in applications where decision-making under uncertainty is fundamental, has brought a great deal of attention to the ability of these models to accurately quantify the uncertainty in…
Human pose estimation using deep neural networks aims to map input images with large variations into multiple body keypoints which must satisfy a set of geometric constraints and inter-dependency imposed by the human body model. This is a…
Recently exciting progress has been made on protein contact prediction, but the predicted contacts for proteins without many sequence homologs is still of low quality and not very useful for de novo structure prediction. This paper presents…
We present a method for fast inference in Capsule Networks (CapsNets) by taking advantage of a key insight regarding the routing coefficients that link capsules between adjacent network layers. Since the routing coefficients are responsible…
For successful applications of machine learning in materials informatics, it is necessary to overcome the inaccuracy of predictions ascribed to insufficient amount of data. In this study, we propose a transfer learning using a crystal graph…
Recently developed deep learning techniques have significantly improved the accuracy of various speech and image recognition systems. In this paper we adapt some of these techniques for protein secondary structure prediction. We first train…
Bayesian inference promises to ground and improve the performance of deep neural networks. It promises to be robust to overfitting, to simplify the training procedure and the space of hyperparameters, and to provide a calibrated measure of…
Next-generation radio surveys will yield an unprecedented amount of data, warranting analysis by use of machine learning techniques. Convolutional neural networks are the deep learning technique that has proven to be the most successful in…
Data-driven methods based on machine learning have the potential to accelerate computational analysis of atomic structures. In this context, reliable uncertainty estimates are important for assessing confidence in predictions and enabling…
Understanding the mechanisms underlying deep neural networks remains a fundamental challenge in machine learning and computer vision. One promising, yet only preliminarily explored approach, is feature inversion, which attempts to…
The development of chemical reaction models aids understanding and prediction in areas ranging from biology to electrochemistry and combustion. A systematic approach to building reaction network models uses observational data not only to…
Computational drug discovery provides an efficient tool helping large scale lead molecules screening. One of the major tasks of lead discovery is identifying molecules with promising binding affinities towards a target, a protein in…
Protein secondary structure (SS) prediction is important for studying protein structure and function. When only the sequence (profile) information is used as input feature, currently the best predictors can obtain ~80% Q3 accuracy, which…
In this work, we propose a novel deep network for traffic sign classification that achieves outstanding performance on GTSRB surpassing all previous methods. Our deep network consists of spatial transformer layers and a modified version of…
A key component to the success of deep learning is the availability of massive amounts of training data. Building and annotating large datasets for solving medical image classification problems is today a bottleneck for many applications.…