Showing 1 - 20 results of 4,266 for search '(( algorithm machine function ) OR ( algorithms using functional ))', query time: 0.39s Refine Results
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    Efficient Algorithms for GPU Accelerated Evaluation of the DFT Exchange-Correlation Functional by Ryan Stocks (16867476)

    Published 2025
    “…Improving algorithmic efficiency through hardware-aware implementations enables application to larger systems and more efficient generation of larger training data sets for machine-learning. …”
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    Predicting the Mutagenic Activity of Nitroaromatics Using Conceptual Density Functional Theory Descriptors and Explainable No-Code Machine Learning Approaches by Andrés Halabi Diaz (20798460)

    Published 2025
    “…This study integrates conceptual density functional theory (CDFT) descriptors with explainable no-code machine learning (ML) models to predict NA mutagenicity based on Ames test results. …”