相关论文: Reversible Deep Learning for 13C NMR in Chemoinfor…

We introduce a new architecture called a conditional invertible neural network (cINN), and use it to address the task of diverse image-to-image translation for natural images. This is not easily possible with existing INN models due to some…

A tight and consistent link between resolutions is crucial to further expand the impact of multiscale modeling for complex materials. We herein tackle the generation of condensed molecular structures as a refinement -- backmapping -- of a…

Aiming at improving the performance of existing detection algorithms developed for different applications, we propose a region regression-based multi-stage class-agnostic detection pipeline, whereby the existing algorithms are employed for…

We theoretically investigate the plasmonic properties of mid-infrared graphene-based metamaterials and apply deep learning of a neural network for the inverse design. These artificial structures have square periodic arrays of graphene…

Intra prediction is an essential component in the image coding. This paper gives an intra prediction framework completely based on neural network modes (NM). Each NM can be regarded as a regression from the neighboring reference blocks to…

This paper presents the Deep Convolution Inverse Graphics Network (DC-IGN), a model that learns an interpretable representation of images. This representation is disentangled with respect to transformations such as out-of-plane rotations…

The inference structures and computational complexity of existing deep neural networks, once trained, are fixed and remain the same for all test images. However, in practice, it is highly desirable to establish a progressive structure for…

We present a novel interpretable machine learning model to accurately predict complex rippling deformations of Multi-Walled Carbon Nanotubes(MWCNTs) made of millions of atoms. Atomistic-physics-based models are accurate but computationally…

Multi-mode fibers provide an increased amount of data transfer rates given a large number of transmission modes. Unfortunately, the increased number of modes in a multi-mode fiber hinders the accurate transfer of information due to…

Designing composite materials as per the application requirements is fundamentally a challenging and time consuming task. Here we report the development of a deep neural network based computational framework capable of solving the forward…

Machine-learning generative methods for material design are constructed by representing a given chemical structure, either a solid or a molecule, over appropriate atomic features, generally called structural descriptors. These must be fully…

Inverse design in nanophotonics remains challenging due to its ill-posed nature and sensitivity to input inaccuracies. We present a novel framework that combines a Conditional Variational Autoencoder (CVAE) with a tandem network, enabling…

Despite its fundamental importance and widespread use for assessing reaction success in organic chemistry, deducing chemical structures from nuclear magnetic resonance (NMR) measurements has remained largely manual and time consuming. To…

This research is to search for alternatives to the resolution of complex medical diagnosis where human knowledge should be apprehended in a general fashion. Successful application examples show that human diagnostic capabilities are…

Magnetic Resonance Imaging can produce detailed images of the anatomy and physiology of the human body that can assist doctors in diagnosing and treating pathologies such as tumours. However, MRI suffers from very long acquisition times…

Convolutional Neural Network (CNN) has gained state-of-the-art results in many pattern recognition and computer vision tasks. However, most of the CNN structures are manually designed by experienced researchers. Therefore, auto- matically…

Predicting the structure of multi-protein complexes is a grand challenge in biochemistry, with major implications for basic science and drug discovery. Computational structure prediction methods generally leverage pre-defined structural…

Deep learning-based models have demonstrated remarkable success in solving illposed inverse problems; however, many fail to strictly adhere to the physical constraints imposed by the measurement process. In this work, we introduce a…

Deep kernel learning provides an elegant and principled framework for combining the structural properties of deep learning algorithms with the flexibility of kernel methods. By means of a deep neural network, we learn a parametrized kernel…

RNA's diverse biological functions stem from its structural versatility, yet accurately predicting and designing RNA sequences given a 3D conformation (inverse folding) remains a challenge. Here, I introduce a deep learning framework that…