Making HPC Consumable: Helping Wet-Lab Chemists Access
the Power of Computational Methods
Speaker
Event Type
HPC Impact Showcase
TimeWednesday, November 15th10:30am -
11am
Location503-504
DescriptionThe use of HPC and simulation to support experimental
science can greatly increase laboratory efficiency and
provide additional insights into interactions not easily
described by traditional methods. However, obtaining
meaningful insight from simulations often involves
significant investments in computational and human
resources. This presents a major barrier to the
widespread adoption of computational methods as a driver
for laboratory exploration.
To overcome this consumability problem non-experts should be able to obtain the results of cutting-edge computational science models executing on cutting-edge high performance systems as easily as they use a piece of wet-lab equipment. Such “computational appliances” would encapsulate the state-of-the-art computational know-how, and automate the generation of final results from a few input parameters. The user’s interaction with these appliances would focus on the scientific functions they provide rather than the underlying technology they run on.
In this presentation we describe the current status of a collaboration between the Hartree Centre (a collaboration between IBM Research and the Science and Technologies Facilities Council of the U.K.) and our industrial partners that is driven by interactions with our partners’ wet-lab scientists. As a result of these engagements we have developed in-silico counterparts to three laboratory experiments they commonly perform as part of their R&D activity. One goal of this project is to demonstrate this technology in an operational industrial environment by providing the experimentalists with access to production computational appliances which they will use to augment their work.
To overcome this consumability problem non-experts should be able to obtain the results of cutting-edge computational science models executing on cutting-edge high performance systems as easily as they use a piece of wet-lab equipment. Such “computational appliances” would encapsulate the state-of-the-art computational know-how, and automate the generation of final results from a few input parameters. The user’s interaction with these appliances would focus on the scientific functions they provide rather than the underlying technology they run on.
In this presentation we describe the current status of a collaboration between the Hartree Centre (a collaboration between IBM Research and the Science and Technologies Facilities Council of the U.K.) and our industrial partners that is driven by interactions with our partners’ wet-lab scientists. As a result of these engagements we have developed in-silico counterparts to three laboratory experiments they commonly perform as part of their R&D activity. One goal of this project is to demonstrate this technology in an operational industrial environment by providing the experimentalists with access to production computational appliances which they will use to augment their work.
Speaker
