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Advancements in deep learning are revolutionizing science and engineering. The immense success of deep learning is largely due to its ability to extract essential high-dimensional (HD) features from input data and make inference decisions…

Neural Network Potentials (NNPs) have attracted significant attention as a method for accelerating density functional theory (DFT) calculations. However, conventional NNP models typically do not incorporate spin degrees of freedom, limiting…

Density Functional Theory (DFT) has been a cornerstone in computational science, providing powerful insights into structure-property relationships for molecules and materials through first-principles quantum-mechanical (QM) calculations.…

Microtubule networks (MTs) are a component of a cell that may indicate the presence of various chemical compounds and can be used to recognize properties such as treatment resistance. Therefore, the classification of MT images is of great…

We use HIP-NN, a neural network architecture that excels at predicting molecular energies, to predict atomic charges. The charge predictions are accurate over a wide range of molecules (both small and large) and for a diverse set of charge…

Machine learning (ML) methods are being used in almost every conceivable area of electronic structure theory and molecular simulation. In particular, ML has become firmly established in the construction of high-dimensional interatomic…

Deep neural networks provide flexible frameworks for learning data representations and functions relating data to other properties and are often claimed to achieve 'super-human' performance in inferring relationships between input data and…

Ongoing efforts to understand deep neural networks (DNN) have provided many insights, but DNNs remain incompletely understood. Improving DNN's interpretability has practical benefits, such as more accountable usage, better algorithm…

Deep neural networks are able to solve tasks across a variety of domains and modalities of data. Despite many empirical successes, we lack the ability to clearly understand and interpret the learned internal mechanisms that contribute to…

Machine learning-based methods have achieved successful applications in machinery fault diagnosis. However, the main limitation that exists for these methods is that they operate as a black box and are generally not interpretable. This…

Deep learning (DL) models have achieved strong performance in an intelligence healthcare setting, yet most existing approaches operate as black boxes and ignore the physical processes that govern tumor growth, limiting interpretability,…

This thesis demonstrate the efficacy of designing and developing machine learning (ML) algorithms to selected use cases that encompass many of the outstanding challenges in the field of experimental high energy physics. Although simple…

We introduce a lightweight universal machine-learning interatomic potential (uMLIP), SevenNet-Nano, based on the graph neural network architecture SevenNet and enabled by a knowledge-distillation framework. The model inherits the broad…

Deep reinforcement learning techniques have demonstrated superior performance in a wide variety of environments. As improvements in training algorithms continue at a brisk pace, theoretical or empirical studies on understanding what these…

Physics-Informed Neural Networks (PINNs) are deep learning models that incorporate the governing physical laws of a system into the learning process, making them well-suited for solving complex scientific and engineering problems. Recently,…

Atomistic machine learning (ML) is a powerful tool for accurate and efficient investigation of material behavior at the atomic scale. While such models have been constructed within Cartesian space to harness geometric information and…

Deep neural networks (DNNs) excel on fixed datasets but struggle with incremental and shifting data in real-world scenarios. Continual learning addresses this challenge by allowing models to learn from new data while retaining previously…

In recent years, machine learning (ML) methods have become increasingly popular in computational chemistry. After being trained on appropriate ab initio reference data, these methods allow to accurately predict the properties of chemical…

We combine density-functional tight-binding (DFTB) with deep tensor neural networks (DTNN) to maximize the strengths of both approaches in predicting structural, energetic, and vibrational molecular properties. The DTNN is used to learn a…

Text has become the predominant form of communication on social media, embedding a wealth of emotional nuances. Consequently, the extraction of emotional information from text is of paramount importance. Despite previous research making…