Image Recognition for Atomic Force Microscopy

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http://urn.fi/URN:NBN:fi:hulib-202109233754
Julkaisun nimi: Image Recognition for Atomic Force Microscopy
Toissijainen nimi: Kuvantunnistus atomivoimamikroskopiassa
Tekijä: Kurki, Lauri
Muu tekijä: Helsingin yliopisto, Matemaattis-luonnontieteellinen tiedekunta
University of Helsinki, Faculty of Science
Helsingfors universitet, Matematisk-naturvetenskapliga fakulteten
Julkaisija: Helsingin yliopisto
Päiväys: 2021
Kieli: eng
URI: http://urn.fi/URN:NBN:fi:hulib-202109233754
http://hdl.handle.net/10138/334559
Opinnäytteen taso: pro gradu -tutkielmat
Koulutusohjelma: Materiaalitutkimuksen maisteriohjelma
Master's Programme in Materials Research
Magisterprogrammet i materialforskning
Opintosuunta: Laskennallinen materiaalifysiikka
Computational Material Physics
Beräkningsmaterialfysik
Tiivistelmä: Atomic force microscopy (AFM) is a widely utilized characterization method capable of capturing atomic level detail in individual organic molecules. However, an AFM image contains relatively little information about the deeper atoms in a molecule and thus interpretation of AFM images of non-planar molecules offers significant challenges for human experts. An end-to-end solution starting from an AFM imaging system ending in an automated image interpreter would be a valuable asset for all research utilizing AFM. Machine learning has become a ubiquitous tool in all areas of science. Artificial neural networks (ANNs), a specific machine learning tool, have also arisen as a popular method many fields including medical imaging, self-driving cars and facial recognition systems. In recent years, progress towards interpreting AFM images from more complicated samples has been made utilizing ANNs. In this thesis, we aim to predict sample structures from AFM images by modeling the molecule as a graph and using a generative model to build the molecular structure atom-by-atom and bond-by-bond. The generative model uses two types of ANNs, a convolutional attention mechanism to process the AFM images and a graph neural network to process the generated molecule. The model is trained and tested using simulated AFM images. The results of the thesis show that the model has the capability to learn even slight details from complicated AFM images, especially when the model only adds a single atom to the molecule. However, there are challenges to overcome in the generative model for it to become a part of a fully capable end-to-end AFM process.
Avainsanat: Atomic force microscopy
machine learning
deep learning
convolutional neural networks


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