The use of high-performance computing 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 as easily as they currently use a piece of wet-lab equipment. Such “computational appliances” would encapsulate the state-of-the-art computational know-how, automate the generation of final results from a few input parameters, and be accessible via a user-friendly interface. The user’s interaction with these appliances would focus on the scientific functions they provide rather than the underlying technology they run on.
At the Hartree Centre, IBM, STFC with our industrial partners, specially their wet-lab scientists, we have developed in silico counterparts to laboratory experiments the wet-lab scientists commonly perform as part of their R&D activities. Currently we have developed a number of proof-of-concept appliances accessible via an iPad app. The goal of this project is to demonstrate this technology in operational industrial environments by providing experimentalists with access to production computational appliances, which they will use to augment their work.