Diamond scientists win RSC prize for chemistry-aware AI software

Four scientists from Diamond have been awarded the Materials Chemistry Horizon Prize for their work on accelerating data-driven chemical materials discovery.

The winning AI for Materials team includes Diamond’s Phil Chater, Francesco Carla, Chris Nicklin, and Jonathan Rawle.

The prize honours their exceptional work in developing chemistry-aware artificial intelligence software. The work includes applying this advanced technology to data-driven materials discovery and providing open-source materials databases and language models for the global scientific community.

The team from Diamond were very pleased to contribute to this project that involved a large multinational team. It has been a great collaborative effort to develop the use of artificial intelligence in materials discovery.

Chris Nicklin, Diamond’s Deputy Director of Physical Sciences

Diamond’s four winners were part of a team that includes AI-experts from Cambridge and US supercomputing specialists at Argonne National Laboratory, supported by researchers from around the globe. This included scientists from ISIS Neutron and Muon Source and the Research Complex at Harwell.

The team developed ChemDataExtractor, the first chemistry-aware text mining tool. The materials-domain-specific language software provides an interactive way for scientists to ask questions, similar to the ChatGPT model.

They were able to demonstrate data-driven materials discovery in less than one year, vastly reducing the average 20 year timeframe it usually takes industry to discover new material for a given application.

The resulting high-quality experimental databases and chemistry-specific language models will now help guide scientific decisions and speed up research. To mark their achievements, the team will receive a trophy, and each team member will be presented with a special individual token. Additionally, their remarkable work will be showcased in a special video.

Rea more on Diamond website

European XFEL control software Karabo released as open source

European XFEL has released the control software framework Karabo and selected Karabo devices into the public domain as free and open-source software, enabling external developers to use and adapt the code as they need. The extendable system can be used to control installations that range from single machines to highly complex research facilities, such as the European XFEL.

Since its first inception in 2011, the European XFEL control system has been developed into a modern, distributed software framework that enables control and monitoring of the photon systems and instrumentation at the facility, as well as data acquisition from X-ray detectors capable of megahertz frame rates. It is highly interoperable with DOOCS, a similar system developed at DESY that is used to control the European XFEL accelerator.

“Karabo is a distributed system which, thanks to the use of a modern message broker, can run on a single computer or on hundreds of servers, and which has grown with the facility,” emphasizes Dennis Goeries from the Controls group, who leads the development team responsible for the framework. “It is also highly scalable—it can run on a small system on a chip such as a Raspberry PI or on a system with tens of computing cores.”

“Functionality can be added to the core system through so-called devices,” explains Wajid Ehsan, head of the team developing the devices that are used throughout the European XFEL facility. “This enables Karabo developers to integrate hardware, define high-level procedures, and implement data acquisition, so they can tailor the system precisely to the facility they want to control.” At the European XFEL, the Karabo control system handles about 3.7 million control parameters on 30 000 devices over 13 major installations.

Read more on the European XFEL website

Image: Current and former Karabo contributors at the open-source release event.

Credit: European XFEL/Kai-Erik Ballak