[computing] IUCr Sessions

[Proffen, Thomas E.]

Good morning,

Going through many of the emails (thank you to all who provided feedback), here is a list of sessions or workshops you suggested. The machine learning ones can likely be combined in various ways. Also, I am sure there will be topics from other commissions where we are a natural partner. Let me know any feedback or additions as soon as possible. Also if you have suggestions for chairs, please share them as I do not have chair suggestions for all the sessions yet.

No

Title

1

Structural Bioinformatics

2

Machine Learning for Protein Structure Prediction

3

Machine Learning for fragment screening and Binding Predictions

4

Machine Learning for small molecule property and structure prediction

5

Machine Learning and Neural Networks in Crystallography/ in Structural Biology

6

Machine Learning for Crystallographers

7

Computing for Electron Diffraction

8

Phasing and refinement of low-resolution structures

9

Assessing reliability

10

Developing scientific software at/for large facilities

11

Automation in protein crystallography: tools, perspectives and applications

12

Handling of big data in crystallography

13

Machine learning, neuronal networks and AI in structural sciences

14

High throughput vs. careful planning: How to get the best data?

15

The future of software in small molecule crystallography

16

Online crystallography: Tools, apps and web services

17

Crystal structure prediction


Here are topics that were proposed at earlier meetings but not selected. Let me know if you feel if ay of these should be proposed again

Methods for Structure Solution from Low Resolution Data

Small Molecule R1 = 2%, Large Molecule R1 = 20%; why the difference?

Solving Structures from Low Resolution Data

Physical and Chemical Properties from Charge Density Studies

New Computational Methods for Crystallography/Macro/Powder/Small Molecule

Future of Crystallographic Databases

New algorithms for incommensurate, non-periodic and magnetic structures


Best wishes
Thomas


Thomas Proffen / Director Science Initiative for High Performance Computing, Modeling, and Data Analytics  and Powder Diffraction Team Lead / Neutron Scattering Division / Neutron Sciences Directorate / Oak Ridge National Laboratory / PO Box 2008, Oak Ridge, TN 37831-6473 /  Tel: +1-865-576-8633

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