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Deep learning (DL) is a high dimensional data reduction technique for constructing high-dimensional predictors in input-output models. DL is a form of machine learning that uses hierarchical layers of latent features. In this article, we…

Koopman operator theory shows how nonlinear dynamical systems can be represented as an infinite-dimensional, linear operator acting on a Hilbert space of observables of the system. However, determining the relevant modes and eigenvalues of…

Machine learning offers promising tools to develop surrogate models for polymer structure-property relations. Surrogate models can be built upon existing polymer data and are useful for rapidly predicting the properties of unknown polymers.…

The phase behaviour of a single large semiflexible polymer immersed in a suspension of spherical particles is studied. All interactions are simple excluded volume interactions and the diameter of the spherical particles is an order of…

The objective of this paper is to design novel multi-layer neural network architectures for multiscale simulations of flows taking into account the observed data and physical modeling concepts. Our approaches use deep learning concepts…

We develop a novel deep contour detection algorithm with a top-down fully convolutional encoder-decoder network. Our proposed method, named TD-CEDN, solves two important issues in this low-level vision problem: (1) learning multi-scale and…

We present a three-dimensional graph convolutional network (3DGCN), which predicts molecular properties and biochemical activities, based on 3D molecular graph. In the 3DGCN, graph convolution is unified with learning operations on the…

Ultrasound-based risk stratification of thyroid nodules is a critical clinical task, but it suffers from high inter-observer variability. While many deep learning (DL) models function as "black boxes," we propose a fully automated,…

Autoencoders are a common building block of Deep Learning architectures, where they are mainly used for representation learning. They have also been successfully used in Collaborative Filtering (CF) recommender systems to predict missing…

Geometric deep learning (GDL), which is based on neural network architectures that incorporate and process symmetry information, has emerged as a recent paradigm in artificial intelligence. GDL bears particular promise in molecular modeling…

Grafting polymer chains on nanoparticles surfaces is a well-known route to control their self assembly and distribution in a polymer matrix. A wide variety of self assembled structures are achieved by changing the grafting patterns on an…

Metasurfaces is an emerging field that enables the manipulation of light by an ultra-thin structure composed of sub-wavelength antennae and fulfills an important requirement for miniaturized optical elements. Finding a new design for a…

As a consequence of an ever-increasing number of service robots, there is a growing demand for highly accurate real-time 3D object recognition. Considering the expansion of robot applications in more complex and dynamic environments,it is…

There is intense interest in uncovering design rules that govern the formation of various structural phases as a function of chemical composition in multi-principal element alloys (MPEAs). In this paper, we develop a machine learning (ML)…

A protein's function depends critically on its conformational ensemble, a collection of energy weighted structures whose balance depends on temperature and environment. Though recent deep learning (DL) methods have substantially advanced…

We use a Ginzburg-Landau free energy functional to investigate diblock copolymer morphologies when the copolymer melt interacts with one surface or is confined between two chemically patterned surfaces. For temperatures above the…

We present unsupervised parameter learning in a Gaussian variational inference setting that combines classic trajectory estimation for mobile robots with deep learning for rich sensor data, all under a single learning objective. The…

Deep learning (DL) is one of the fastest growing topics in materials data science, with rapidly emerging applications spanning atomistic, image-based, spectral, and textual data modalities. DL allows analysis of unstructured data and…

While the acquisition of time series has become more straightforward, developing dynamical models from time series is still a challenging and evolving problem domain. Within the last several years, to address this problem, there has been a…

We investigate - with Monte Carlo computer simulations - the phase behaviour of dimeric colloidal molecules on periodic substrates with square symmetry. The molecules are formed in a two-dimensional suspension of like charged colloids…