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CUP XVIII Announcement


Dear  Blue,

Our 18th CUP meeting (Customers, Users and Programmers) is scheduled for March 6th-8th, 2018 in Santa Fe, NM at the Inn and Spa at Loretto. Please note that this is a Tuesday through Thursday schedule, as has been requested for some time.

Tuesday, we will update attendees on progress with traditional toolkits and products and the status of our cloud product, Orion. The Wednesday and Thursday sessions are on Machine Learning, Useful Molecular Dynamics, Automation of Modeling and Large-scale Modeling. Current excitement about advances in Machine Learning is obvious. There’s also reason for skepticism with so little real-world validation in CADD. I’m hopeful people can share their experiences, successful or otherwise. One of the emerging goals for this ‘new dawn’ in ML is to make the energy functions of MD more accurate and robust, helping to improve energy evaluation just as GPUs have sampling. Our session will concentrate on where we are now with MD in terms of robust utility. Robustness is the cornerstone of our last two topics, Automation and Scale-up of Modeling. Automation frees us to concentrate on more difficult and demanding endeavors and scaling-up of methods helps fulfill a basic promise of molecular modeling, i.e. that computation scales more easily than experiment. Speaking slots are available in all sessions.

Our keynote, “Levinthal”, lecture will be by Kim Branson, erstwhile molecular modeler and now Chief Data Scientist of the medical informatics start-up Lumiata. As with last year, we have several "Penny J. Gilmer" travel grants for women graduate students and post-docs in the USA or Canada. Details can be found on the CUP registration page:

Look forward to seeing you in Santa Fe!



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