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Retrosynthesis -- the process of identifying a set of reactants to synthesize a target molecule -- is of vital importance to material design and drug discovery. Existing machine learning approaches based on language models and graph neural…
Multi-frequency Electrical Impedance Tomography (mfEIT) is an emerging biomedical imaging modality to reveal frequency-dependent conductivity distributions in biomedical applications. Conventional model-based image reconstruction methods…
We describe a novel method for the application of Convolutional Neural Networks (CNNs) to fields defined on the sphere, using the HEALPix tessellation scheme. Specifically, We have developed a pixel-based approach to implement convolutional…
Thresholding--the pruning of nodes or edges based on their properties or weights--is an essential preprocessing tool for extracting interpretable structure from complex network data, yet existing methods face several key limitations.…
In this paper we address the problem of representing 3D visual data with parameterized volumetric shape primitives. Specifically, we present a (two-stage) approach built around convolutional neural networks (CNNs) capable of segmenting…
Physics-informed neural networks (PINNs) are capable of finding the solution for a given boundary value problem. We employ several ideas from the finite element method (FEM) to enhance the performance of existing PINNs in engineering…
Partial differential equations (PDEs) play a fundamental role in modeling and simulating problems across a wide range of disciplines. Recent advances in deep learning have shown the great potential of physics-informed neural networks…
This paper presents a deep learning approach for the classification of Engineering (CAD) models using Convolutional Neural Networks (CNNs). Owing to the availability of large annotated datasets and also enough computational power in the…
A data-driven surrogate framework to accelerate particle-resolved modelling of quasi-dilute suspensions of rigid, non-spherical particles in Stokes flow is introduced. A regularized-Stokeslet boundary element method (BEM) is implemented to…
Inter subject variability of the electrical conductivity of brain, skull and skin strongly limits the accuracy by which current sources underlying electro-encephalography (EEG) can be localized in the brain. This inter subject variability…
We present a cosmic density field reconstruction method that augments the traditional reconstruction algorithms with a convolutional neural network (CNN). Following Shallue $\&$ Eisenstein (2022), the key component of our method is to use…
This paper treats the inverse problem of retrieving the electrical conductivity of a material starting from boundary measurements in the framework of Electrical Resistance Tomography (ERT). In particular, the focus is on non-iterative…
\ac{fl} proposed a distributed \ac{ml} framework where every distributed worker owns a complete copy of global model and their own data. The training is occurred locally, which assures no direct transmission of training data. However, the…
Continual learning is an emerging topic in the field of deep learning, where a model is expected to learn continuously for new upcoming tasks without forgetting previous experiences. This field has witnessed numerous advancements, but few…
An efficient and easy-to-implement method is proposed to regularize integral equations in the 3D boundary element method (BEM). The method takes advantage of an assumed three-noded triangle discretization of the boundary surfaces. The…
This study introduces the concept of finite element network analysis (FENA) which is a physics-informed, machine-learning-based, computational framework for the simulation of complex physical systems. The framework leverages the extreme…
Photoelastic techniques have a long tradition in both qualitative and quantitative analysis of the stresses in granular materials. Over the last two decades, computational methods for reconstructing forces between particles from their…
In the present thesis, a computational framework for the analysis of the deformation and damage phenomena occurring at the micro-scale of polycrystalline materials is presented. Micro-mechanics studies are commonly performed using the…
The discretisation of boundary integral equations for the scalar Helmholtz equation leads to large dense linear systems. Efficient boundary element methods (BEM), such as the fast multipole method (FMM) and $\Hmat$ based methods, focus on…
Network-structured data becomes ubiquitous in daily life and is growing at a rapid pace. It presents great challenges to feature engineering due to the high non-linearity and sparsity of the data. The local and global structure of the…