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 20 of 141 for “"structure prediction"”.
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Structure prediction for human parsing
This thesis shows that structure prediction is well-suited for detecting and parsing people in images (and videos) due to the advantage of learning local part appearance models jointly with relationships between body parts. In detecting people, this method can deal with hard cases, for example, a …
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Symmetry in Crystal Structure Prediction
… chemical accuracy, have made in silico crystal structure prediction (CSP) a reality. Armed with this powerful technique, it is now possible to explore the energy landscapes of unknown systems and predict stable phases with confidence. Having determined the structure of a material, many useful …
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Protein structure prediction and conformational transitions
<p>There is a critical need for protein structure and function prediction. Accurate protein secondary structure prediction is essential for many bioinformatics applications, including protein tertiary structure prediction. We developed an algorithm (Fragment Data Mining, FDM) for protein secondary …
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RNA secondary structure prediction using hybrid methods
… a novel two-stage framework for RNA secondary structure prediction, introducing deep learning models that address local substructure prediction and global structure assembly. Drawing insights from RNA folding kinetics, the stage-1 (S1) model proposes local substructures as pixel-level square …
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Structure prediction, growth, and characterization of perovskites
… is understanding the relationship between structure (how molecules are connected at the atomic level, as well as in hierarchical building blocks) and properties. Historically this has been achieved by studying the properties of materials in hand, either found in nature or synthesized in the …
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Crystal structure prediction for rechargeable battery anodes
… presents results of high-throughput crystal structure prediction calculations to predict the compositional phase diagrams of material systems that have relevance as conversion anodes in sodium- and potassium-ion batteries. The aim is to discover phase diagrams that can balance high capacity …
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First-principles structure prediction of extreme nanowires
… a material is forced to adopt a low-dimensional structure, its behaviour is often dramatically different to that of the bulk phase. It is vital to predict the structures of low-dimensional systems in order to reliably predict their properties. To this end, the ab initio random structure searching …
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Inference Time Search for Protein Structure Prediction
… not yet been made in the field of biomolecular structure prediction. We introduce a new paradigm for inference-time search by adding architectural components and a finetuning procedure to state-of-the-art structure prediction models that give rise to a discrete latent space. We implement …
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Code generation for few-shot event structure prediction
Submission published under a 24 month embargo labeled 'U of I Access', the embargo will last until 2026-08-01
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An analysis of representations for protein structure prediction
Thesis (Ph. D.)--Massachusetts Institute of Technology, Dept. of Electrical Engineering and Computer Science, 1994.
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A machine learning approach to crystal structure prediction
… learning framework for predicting crystal structure and applies it to binary metallic alloys. As computational materials science turns a promising eye towards design, routine encounters with chemistries and compositions lacking experimental information will demand a practical solution to …
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Protein structure prediction and structure-based protein function annotation
… sequence level, the protein three-dimensional structures are often conserved and hence protein structural similarity usually provide more clues on evolution of functionally related proteins. In this dissertation, I study the design of three bioinformatics modules that form a new hierarchical …
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Algorithm development for RNA structure prediction in RNA viruses
RNA structures play many different roles in the life cycles of RNA viruses, including in directing translational control, genome replication, subgenomic RNA synthesis, and encapsidation. However, predicting these structures can be challenging, especially when it comes to pseudoknots, long-range …
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Review of algorithms for RNA secondary structure prediction with pseudoknots
Pseudoknots are structures that are formed from the base pairing of an RNA secondary loop structure with a complementary base which lies somewhere outside of the loop. The result is a structure, which plays a vital role in cell structure rigidity, regulation of protein synthesis, and in the …
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Crystal structure prediction at high pressures: stability, superconductivity and superionicity
… intimately related to their underlying crystal structure: the detailed arrangement of atoms and chemical bonds within. This thesis uses computational methods to predict crystal structure, with a particular focus on structures and stable phases that emerge at high pressure. We explore three …
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Generative Machine Learning Models for RNA Structure Prediction and Design
… relationship between RNA’s three-dimensional structure and sequence. Predicting RNA 3D structures remains a challenging problem due to the complexity of its folding landscape and the limited availability of high-resolution structural data. Inspired by recent advances in deep learning for …
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Application of the Statistical Energy Landscape Theory to Protein Structure Prediction
… much slower rate. Consequently, the sequence to structure gap is still growing. Many scientists are looking to structure prediction through computational methods to narrow this gap. Using ideas from the energy landscape theory first introduced by Bryngelson and Wolynes, and database analysis, we …
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Genome data analysis, protein function and structure prediction by machine learning techniques
… people to understand them, and extract useful structure and function information, such as the function of genes, the structure of proteins encoded by gene, and the function of proteins. Understanding these information is crucial for us to improve longevity and quality of life, and has a lot of …
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