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Feature engineering is mandatory in the machine learning pipeline to obtain robust models. While evolutionary computation is well-known for its great results both in feature selection and feature construction, its methods are…

This thesis provides methods and analysis of models which make progress on this goal. The techniques outlined are task agnostic, and should provide benefit when used with nearly any transformer LM. We introduce two new finetuning methods…

Restricted Boltzmann Machine (RBM) is a generative stochastic energy-based model of artificial neural network for unsupervised learning. Recently, RBM is well known to be a pre-training method of Deep Learning. In addition to visible and…

We propose an algorithm grounded in dynamical systems theory that generalizes manifold learning from a global state representation, to a network of local interacting manifolds termed a Generative Manifold Network (GMN). Manifolds are…

Missing data are inevitable in longitudinal studies. Traditional methods, such as the full information maximum likelihood (FIML), are commonly used to handle ignorable missing data. However, they may lead to biased model estimation due to…

A coupling model of biomass fluidized bed gasification based on machine learning and computational fluid dynamics is proposed to improve the prediction accuracy and computational efficiency of complex thermochemical reaction process. By…

Molecular sciences address a wide range of problems involving molecules of different types and sizes and their complexes. Recently, geometric deep learning, especially Graph Neural Networks, has shown promising performance in molecular…

Computational fluid dynamics (CFD) has become an essential tool for predicting fire behavior, yet maintaining both efficiency and accuracy remains challenging. A major source of computational cost in fire simulations is the modeling of…

Multifidelity machine learning (MFML) for quantum chemical (QC) properties has seen strong development in the recent years. The method has been shown to reduce the cost of generating training data for high-accuracy low-cost ML models. In…

Cut-generating linear programs (CGLPs) play a key role as a separation oracle to produce valid inequalities for the feasible region of mixed-integer programs. When incorporated inside branch-and-bound, the cutting planes obtained from CGLPs…

While Mixed-integer linear programming (MILP) is NP-hard in general, practical MILP has received roughly 100--fold speedup in the past twenty years. Still, many classes of MILPs quickly become unsolvable as their sizes increase, motivating…

In this study, we propose a fast implementation of a Maximum Likelihood Positioning (MLP) algorithm to estimate the energy and identify the active scintillator pixel in staggered layer scintillation detectors for PET. The staggered layer…

This research explores the integration of large language models (LLMs) into scientific data assimilation, focusing on combustion science as a case study. Leveraging foundational models integrated with Retrieval-Augmented Generation (RAG)…

Accurate performance prediction is essential for optimizing scientific applications on modern high-performance computing (HPC) architectures. Widely used performance models primarily focus on cache and memory bandwidth, which is suitable…

Machine learning algorithms such as random forests or xgboost are gaining more importance and are increasingly incorporated into production processes in order to enable comprehensive digitization and, if possible, automation of processes.…

A novel application of machine-learning (ML) based image processing algorithms is proposed to analyze an all-sky map (ASM) obtained using the Fermi Gamma-ray Space Telescope. An attempt was made to simulate a one-year ASM from a…

Large-eddy simulations (LES) require closures for filtered production rates because the resolved fields do not contain all correlations that govern chemical source terms. We develop a graph neural network (GNN) that predicts filtered…

Fuels with high-knock resistance enable modern spark-ignition engines to achieve high efficiency and thus low CO2 emissions. Identification of molecules with desired autoignition properties indicated by a high research octane number and a…

Optimizing the performance of computational fluid dynamics (CFD) applications accelerated by graphics processing units (GPUs) is crucial for efficient simulations. In this study, we employed a machine learning-based autotuning technique to…

The HyChem approach has recently been proposed for modeling high-temperature combustion of real, multi-component fuels. The approach combines lumped reaction steps for fuel thermal and oxidative pyrolysis with detailed chemistry for the…