Global ETD Search
Search theses and dissertations gathered from participating repositories worldwide. Every result links back to the library that holds it. No account is needed.
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Showing 1 to 5 of 5 for “"molecule generation"”.
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Improving de novo molecule generation for structure-based drug design
*De novo* molecule generation for drug design has seen a resurgence in recent years, mostly due to the rapid advances in machine learning (ML) algorithms that utilise deep neural networks, resulting in a plethora of ML-based generative models. However, there is often a large disparity in published …
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Improving Generative Models for 3D Molecular Structures
… the rotation and translation symmetries of molecules. In this thesis, we first provide an overview of existing methods and techniques in this rapidly developing field. Next, we present Symphony, an𝐸(3)-equivariant autoregressive generative model for 3D molecular geometries that iteratively …
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Software Library for Generative Model Applications
The generation of data by machine learning models is a powerful concept that has impacted the field of Artificial Intelligence in the past few years. In this thesis, we focus on building a software library to facilitate the workflow, evaluation, and analysis of generative models. Our work is …
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Molecular Graph Representation Learning and Generation for Drug Discovery
… efficient models. Before deep models, modeling molecules was largely driven by expert knowledge; and to represent the complexities of the molecular landscape, these hand-engineered rules prove insufficient. Deep learning models are powerful because they learn the important statistical features …
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Integrating natural language with molecular structure
… we would want to integrate natural language with molecules. Succinctly, combining these types of information has the possibility to accelerate scientific discovery. As motivating scenarios, imagine a future where a doctor can receive a novel, patient-specific drug necessary to treat an ailment …