[computing] Input for IUCr-2020 sessions
Harry Powell
hrp1000 at virginmedia.com
Thu Mar 14 14:33:10 GMT 2019
Hi folks
Sorry about this - I've deliberately taken a back seat but it strikes me now that we have reached a deadline and, while there are a few suggestions, we do not have even a preliminary list of topics (or at least not one that I have seen).
It is the nature of the IPC that every Commission will be fighting for as many MS etc as they can get; from what I can gather, CompComm participated in ~15 in Hyderabad (this seems a huge number, since historically it's been ~8!), and it is likely that this was a selection from those that were submitted.
Here's a list that Bob von Dreele produced prior to the IUCr in Hyderabad, to give everyone an idea of what was proposed then and what was acceptable! Shared MS are preferred by the IUCr; it's entirely possible that the sharing can be arranged at the IPC meeting.
Personally, I think I have been out of the loop for long enough to have few ideas about what would be good.
Harry
>>>> -------------------------------------------------------------------------------------------------------------------
>>>> Montreal MS
>>>> ===========
>>>> MS-03 Maximum Entropy in Crystallography
>>>> MS-19 Computational Methods for Charge Density Studies
>>>> MS-22 Improving your crystallography: Best practices and new methods (not on our list)
>>>> MS-30 Data to Knowledge: How to get meaning from your result (not on our list)
>>>> MS-52 Remote Controls for Crystallography at Synchrotrons and Neutron Sources
>>>> MS-96 New computational approaches to structure solution and refinement
>>>> MS-100 Beginner's Guide to Validation of Crystallographic Results
>>>> MS-112 New Approaches to Crystal Structure Prediction
>>>>
>>>> suggestions not accepted
>>>> ====================
>>>> 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
>>>> ---------------------------------------------------------------------------------------------------------------------------------------------
>>>> These are our suggestions for previous Congresses, coded in the following way (Bob marked those that were chosen as MS for Osaka with *----*)
>>>>
>>>> M = Madrid, O = Osaka (*----*microsymposia), F = Florence.
>>>>
>>>> Structure prediction:
>>>> M:"Crystal structure prediction; practice and applications"
>>>> F: New Algorithms for Crystal structure prediction
>>>> O: Structure simulation under extreme conditions*----*
>>>>
>>>> Algorithms:
>>>> M:"New computational approaches to structure solution and refinement"
>>>> O:- New algorithms for macromolecular crystallography
>>>> O:- New algorithms for single crystal and powder diffraction*----*
>>>> O: Computational Methods*----*
>>>> M:"Crystallographic algorithms assembled in a toolbox"
>>>> O:- Algorithmic developments for solving structures
>>>> O: Developments in structure solution and refinement from powders*----*
>>>> F: Applying non-crystallographic algorithms to crystallography
>>>> O:- Crystallographic algorithm libraries*----* (In honor of P. Jane Brown)
>>>> O:- Methods and algorithms for linking diffraction with non-diffraction information
>>>> O: Real space direct methods*----*
>>>>
>>>> Automation/high throughput
>>>> M:"Automated data processing and structural solution for high throughput crystallography"
>>>> M:"Automation of data collection and remote control of experiments"
>>>> O:- Decision making and algorithms for automation of Data acquistion*----*
>>>> O:- Decision making and algorithms for automation in Macromolecular Crystallography
>>>> O:- Decision making and algorithms for automation in single crystal and powder diffraction
>>>> F: Computational solutions for high-throughput service crystallography
>>>>
>>>> Charge density:
>>>> O: Extraction of physical and chemical properties from charge density maps*----*
>>>> F: Advances in computational methods for charge density studies
>>>> Validation/databases
>>>> M:"Validation, error detection and fraud prevention"
>>>> M:"Developments and directions for crystallographic databases"
>>>> O:- Validating structures by use of crystallographic databases
>>>> F: Problems and solutions in programming robust CIF into crystallographic software
>>>> O: Knowledge-based applications in structural chemistry*----*
>>>> O: Structural informatics and databases*----*
>>>> O: Programming for CIF and related file structures*----*
>>>>
>>>> Incommensurate/magnetic problems:
>>>> F: Advances in computational methods incommensurate structures
>>>> F: Computational problems and solutions for quasicrystal crystallography
>>>> O:- New algorithms for incommensurate, non-periodic and magnetic crystallography
>>>> O: New algorithms for magnetic crystallography and understanding magnetic structures*----*
>>>> O: Algorithmic developments for solving and refining periodic and aperiodic structures*----*
>>>>
>>>> Teaching:
>>>> O: Crystallographic teaching using new computer and Internet based approaches*----*
>>>>
>>>> General:
>>>> F: Advances in computational methods for protein crystallography
>>>> F: Advances in computational methods for powder diffraction
>>>> F: Advances in computational methods for small molecule crystallography
>>>>
Harry
--
Dr Harry Powell
On 14 Mar 2019, at 13:45, Richard Cooper wrote:
> As we approach that deadline - just wanted to add my support for ML techniques session. In response to earlier discussion - on the non-MX side people are using ML to model interaction energies (e.g. for crystal structure prediction as well as the more typical protein-ligand binding energies) and also for materials design / crystal engineering via prediction of properties and conditions for crystallization.
>
>
> Best wishes,
> Richard
>
>
>
>
> On Thu, Mar 14, 2019 at 12:38 PM Mercier, Patrick <Patrick.Mercier at nrc-cnrc.gc.ca> wrote:
> Hello all,
>
>
>
> Will there be a final list distributed for a final quick look before final submission on Mach 15th?
>
>
>
> I agree with all the proposed microsymposia so far.
>
>
>
> Best regards,
>
> -Patrick
>
>
>
>
>
> _____________________________________________
>
> Patrick H.J. Mercier, B.Eng. MSc. Ph.D.
>
>
>
> Team Leader, Materials Assessment
>
> Chef d’équipe, Évaluation des matériaux
>
>
>
> Program Technical Leader, Environmental Advances in Mining
>
> Chef technique de programme, Avancées environmentales dans l’industrie minière
>
>
>
>
>
> Senior Research Officer—Energy, Mining and Environment
>
> National Research Council Canada | Government of Canada
>
> patrick.mercier at nrc-cnrc.gc.ca Tel. 613-993-7752
>
>
>
> Agent de recherches sénior—Énergie, mines et environnement
>
> Conseil national de recherches Canada | Gouvernement du Canada
>
> patrick.mercier at nrc-cnrc.gc.ca Tél. 613-993-7752
>
>
>
> International Union of Crystallography (IUCr): Chair, IUCr Commission on Inorganic and Mineral Structures | Member, IUCr Commission on Crystallographic Computing | Consultant, IUCr Commission on Structural Chemistry | Chair, Canadian National Committee for Crystallography
>
>
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> From: computing [mailto:computing-bounces at iucr.org] On Behalf Of Michel Fodje
> Sent: March 6, 2019 10:06 AM
> To: Discussion list for the IUCr Commission on Crystallographic Computing <computing at iucr.org>
> Subject: Re: [computing] Input for IUCr-2020 sessions
>
>
>
> Hi Thomas,
>
>
>
> I think a session on machine learning is a very good idea that would generate a lot of interest. From the MX side, I can see interest from those doing protein structure prediction, serial crystallography data analysis, structural bioinformatics, fragment screening/binding prediction. From the small molecule people, there are a few people doing prediction of physico-chemical properties from structures etc. I’m sure the PXRD community has quite a few areas where machine learning is being used.
>
>
>
> /Michel.
>
>
>
> Michel Fodje
> Senior Scientist, BR CMCF | Canadian Light Source
>
> 44 Innovation Boulevard, Saskatoon, SK S7N 2V3
> P: 306-657-3758
>
>
>
> <image001.png>
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>
> From: computing [mailto:computing-bounces at iucr.org] On Behalf Of Rita Giordano
> Sent: March 5, 2019 8:18 AM
> To: Discussion list for the IUCr Commission on Crystallographic Computing <computing at iucr.org>
> Subject: Re: [computing] Input for IUCr-2020 sessions
>
>
>
> Dear Thomas,
>
>
>
> Sorry to replay so late. I agree at this kind of session also since what was done recently at deep mind:
>
> https://deepmind.com/blog/alphafold/
>
> Do you know which expert could do an introduction of these topic? I don’t think that everybody in crystallography are using it.
>
> In my opinion would be interesting to organise a workshop from beginner to intermediate to explain how this machine learning algorithm could be applied to crystallography.
>
> Starting from simple concept how to apply prediction models to more sophisticated algorithm for AI.
>
>
>
> I also available for further discussion.
>
>
>
> Best regards,
>
>
>
> Rita
>
>
>
>
>
> —————
>
> Data Scientist, PhD
>
> rgiordano at gmx.com
> +33 650974680
>
> +44 7752086720
>
> https://rasrita.wordpress.com/
> https://github.com/ritagior
>
>
>
>
>
> On 4 Feb 2019, at 23:38, Proffen, Thomas E. <tproffen at ornl.gov> wrote:
>
>
>
> Good afternoon,
>
>
>
> I have the honor of being the representative of the crystallographic computing commission on the IUCr2020 IPC and am soliciting ideas for micro-symposia for the IUCr 2020 meeting. Personally I would be interested to see a session highlighting emerging machine learning / AI approaches in crystallography. Please let me know of any ideas or past symposia you suggest we repeat and I will compile a list. My preliminary input is due March 1.
>
>
>
> Thank you so much,
>
> 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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