Bringing AI to organic chemistry
The Edinburgh International Data Facility's GPU Service underpins the use of AI in chemical research.
Dr Emma King-Smith School of Chemistry, University of Edinburgh"EPCC is a godsend to researchers. It offers cost-effective access to a state-of-the-art facility. As a new member of staff without many resources yet, this has been particularly helpful. I can guarantee that without EPCC and EIDF, my AI models would be lacklustre."
The challenge
Molecules are the building blocks of life and the Universe, but we still know very little about them. Currently, all we are able to predict are general trends, similar to identifying broad characteristic patterns in different ethnic groups. The pattern is reductive and can only be applied to a population, not an individual. Similarly with molecules, we have broad statements about a family of molecules, but we are unable to definitively say anything about an individual molecule a priori.
For any industry involved with chemicals, a proposed drug/pesticide/olfactive molecule must first be created, tested, then a decision made about whether or not it will be suitable for the intended purpose. This is hugely expensive and environmentally damaging, and what we need is a way to predict a molecule's properties before we commit to making it in the lab. Therefore, we need to understand individual molecules themselves more clearly.
Dr Emma King-Smith's research uses a mixture of state-of-the-art AI and classic machine-learning methods in combination with her decades of experience as a trained experimental chemist to achieve this goal. So far, her work has focused on using AI for making drug-like molecules and predicting their pharmaceutically-relevant properties. However, AI requires a lot of computational power, much more than a powerful desktop could produce.
Our solution
EPCC and the Edinburgh International Data Facility's GPU Service have been key resources for Emma's research. Through EPCC, Emma's team has been able to develop, troubleshoot, and perfect their AI tools at a pace that matches the speed of AI research. They were also able to do this in an environmentally friendly manner, thanks to EPCC's commitment to using green tariff energy for our services.
Contact us
To explore how EPCC's expertise can support your business goals, please contact our Commercial Manager, Julien Sindt.