1 January 2025 to 28 February 2025
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ML methods for the solution of biological macromolecules

1 Jan 2025, 09:15
5m
Online

Online

Speaker

Andrea Thorn (DESY (Deutsches Elektronen Synchrotron))

Description

My group and I are interested in using ML methods, mainly convolutional neuronal networks, for structure solution in macromolecular crystallography and single-particle Cryo-EM. This involves everything from data collection, finding measurement and processing problems, processing, phasing or alignment, modelling/interpretation and validation.
So far, we have released a neural network to annotate secondary structure and RNA/DNA in Cryo-EM maps called HARUSPEX and are working to find problematic reflection data in processed and merged diffraction data sets with ML.

Please describe your expertise/areas in which you would like to contribute / advise.

  • Single-crystal structure solution of small and macromolecules
  • Getting started in using ML with python
  • Cryo electron microscopy
  • Coronavirus

My current most burning research question, I like to find partners for, is:

How can we use AI to get the most out of experimental data for the structures of biological macromolecules?

Please describe areas in which you would like to improve your knowledge / skills.

  • Usage and architecture of CNNs
  • Limitation of parameter space for models with machine learning
  • Analysing a trained network for what happens inside
  • I would like to meet others working in structural biology with artificial intelligence!

What is your expertise in computing and / or software development?

My lab is developing software for scientists on a routine basis, conducting statistical analyses and big data research to find out what can be improved in structural biology.

Please describe areas in which you can contribute to “data handling” teaching.

  • Training data preparation in diffraction data and density maps from structural biology
  • Big data analyses in the PDB

What is your field and role?

Structural Biology, group leader

In ErUM-Data, what kind of data are you dealing with?

Data related to structural biology questions from crystallography, Cryo-EM and the PDB in general

Your ErUM - Committee is KFS - Komitee für Forschung mit Synchrotronstrahlung
Do you consent to the data usage and public abstract data posting in the ErUM-Data Community Information Exchange? Yes

Primary author

Andrea Thorn (DESY (Deutsches Elektronen Synchrotron))

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