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Quantum Machine Learning (QML) models of molecular HOMO-LUMO-gaps often struggle to achieve satisfying data-efficiency as measured by decreasing prediction errors for increasing training set sizes. Partitioning training sets of organic…

Machine learning in materials science faces challenges due to limited experimental data, as generating synthesis data is costly and time-consuming, especially with in-house experiments. Mining data from existing literature introduces issues…

Federated learning is a distributed learning paradigm in which multiple mobile clients train a global model while keeping data local. These mobile clients can have various available memory and network bandwidth. However, to achieve the best…

This paper explores machine learning (ML) models for classifying lung cancer levels to improve diagnostic accuracy and prognosis. Through parameter tuning and rigorous evaluation, we assess various ML algorithms. Techniques like minimum…

In this paper, we explore FP8 low-bit data formats for efficient training of large language models (LLMs). Our key insight is that most variables, such as gradients and optimizer states, in LLM training can employ low-precision data formats…

Manifold-based combustion models decrease the cost of turbulent combustion simulations by projecting the thermochemical state onto a lower-dimensional manifold, allowing the thermochemical state to be computed separately from the flow…

Establishing accurate field development parameters to optimize long-term oil production takes time and effort due to the complexity of oil well development, and the uncertainty in estimating long-term well production. Traditionally, oil and…

Multiresolution Matrix Factorization (MMF) is unusual amongst fast matrix factorization algorithms in that it does not make a low rank assumption. This makes MMF especially well suited to modeling certain types of graphs with complex…

Probabilistic graphical models (PGMs) are widely used to discover latent structure in data, but their success hinges on selecting an appropriate model design. In practice, model specification is difficult and often requires iterative…

Mixed-integer linear programming (MILP) is widely employed for modeling combinatorial optimization problems. In practice, similar MILP instances with only coefficient variations are routinely solved, and machine learning (ML) algorithms are…

Large language models (LLMs) are computationally intensive. The computation workload and the memory footprint grow quadratically with the dimension (layer width). Most of LLMs' parameters come from the linear layers of the transformer…

We take a new look at parameter estimation for Gaussian Mixture Models (GMMs). In particular, we propose using \emph{Riemannian manifold optimization} as a powerful counterpart to Expectation Maximization (EM). An out-of-the-box invocation…

Machine learning (ML) and a nonlinear model predictive controller (NMPC) are used in this paper to minimize the emissions and fuel consumption of a compression ignition engine. In this work machine learning is applied in two methods. In the…

ReLU neural networks have been modelled as constraints in mixed integer linear programming (MILP), enabling surrogate-based optimisation in various domains and efficient solution of machine learning certification problems. However, previous…

This thesis designs a prediction system based on matrix factorization to predict the classification accuracy of a specific model on a particular dataset. In this thesis, we conduct comprehensive empirical research on more than fifty…

This paper describes the development of the Four Model Tree Ensemble (FMTE). The FMTE is a composite of machine learning models trained on experimental binding energies from the Atomic Mass Evaluation (AME) 2012. The FMTE predicts binding…

Large language models (LLMs) such as ChatGPT, Gemini, LlaMa, and Claude are trained on massive quantities of text parsed from the internet and have shown a remarkable ability to respond to complex prompts in a manner often indistinguishable…

Probabilistic graphical models (PGMs) provide a compact representation of knowledge that can be queried in a flexible way: after learning the parameters of a graphical model once, new probabilistic queries can be answered at test time…

Machine Learning (ML) has become a promising tool for improving the quality of atomistic simulations. Using formaldehyde as a benchmark system for intramolecular interactions, a comparative assessment of ML models based on state-of-the-art…

Federated Learning (FL) addresses the need to create models based on proprietary data in such a way that multiple clients retain exclusive control over their data, while all benefit from improved model accuracy due to pooled resources.…