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 10 of 10 for “"synthesis planning"”.
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Computer assistance in organic synthesis planning and execution
The identification and synthesis of molecules that exhibit a desired function is an essential part of addressing contemporary problems in science and technology. Small molecules are the predominant solution to challenges in the development of medicines, chemical probes, specialty polymers, and …
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Data Driven Synthesis Planning Applied to Zeolite Materials
… the bottleneck in materials design to the synthesis and processing of materials, posing the question "How" to make a specified material. Zeolites are microporous, crystalline aluminosilicates described by this paradigm. Their relevance for chemical and "green" applications has led to …
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Flow Chemistry Guided by Computer-Aided Synthesis Planning
… practitioners outside the core field of organic synthesis to fully leverage these advances, in part due to lack of experience in planning and executing synthetic sequences as well as often times incomplete communication of procedural information known only to expert practitioners. New tactics for …
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Machine Learning Enabled Inorganic Synthesis Planning and Materials Design
… and computing technology. Data-driven synthesis planning with machine learning is a key step in the design of novel inorganic compounds with desirable properties. Inorganic materials synthesis is often guided by heuristics and chemists' prior knowledge and experience, built upon …
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Enabling Starting Material-Oriented Strategies in Computer-Aided Synthesis Planning With a Bidirectional Search Algorithm
Retrosynthesis, in which one proposes a reaction pathway towards a target molecule from simpler starting materials, is a fundamental task in synthetic chemistry. Current computational search methods assume the sufficiency of reaching arbitrary building blocks but fail to address the common …
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Data-mining natural language materials syntheses
… thus maximizing the impact for accelerated synthesis planning by human researchers.
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Scalable Model for Reaction Outcome Prediction and One-step Retrosynthesis with a Graph-to-Sequence Architecture
Synthesis planning and reaction outcome prediction are two fundamental problems in computer-aided organic chemistry for which a variety of data-driven approaches have emerged. Natural language approaches that model each problem as a SMILESto-SMILES translation lead to a simple end-to-end …
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Hybridising Organic Chemical and Synthetic Biological Reaction Data for Molecular Synthesis
Computer-assisted synthesis planning (CASP) accelerates the development of organic synthetic pathways of complex functional molecules. CASP tools are usually developed from organic synthetic chemistry rules or the reaction data. However, synthetic biology offers a new degree of freedom through the …
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Accelerating Material Inverse Design in High-Dimensional Continuous Spaces with Autonomous Machine Learning Ecosystems
… phase stability, and identifying viable synthesis routes, all within a coherent and intelligent workflow. This thesis takes on these challenges by creating and applying machine learning frameworks across major computational materials research themes crucial for building an effective and …
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Towards algorithmic use of chemical data
… of reactions and use it to plan and evaluate synthesis routes in two case studies. A number of heuristics were developed to find synthesis routes using the network taking chemical structures into account. These routes were fed into a multi-criteria decision making framework scoring the routes …