Science on the Double: How an AI-Powered ‘Digital Twin’ Accelerates Chemistry and Materials Discoveries

“The Digital Twin for Chemical Science platform represents a new capability for Berkeley Lab’s Advanced Light Source (ALS) and DOE’s scientific user facilities,” said Ethan Crumlin, a staff scientist at the ALS and program lead specializing in interface chemistry and characterization. “The idea of partnering with a computational, machine-learning construct will be the future for how science is done.” 

Crumlin and Qian are co-lead authors of a study and research briefing on DTCS published in the journal Nature Computational Science.  

Chemistry is entering a new digital era, from automated synthesis labs to voice-activated quantum calculations, Qian explained. And yet chemical characterization — which guides everything from material design to performance optimization — has been left behind. The DTCS platform is changing this by enabling chemical insight with digital twins.  

Broadly defined, digital twins are virtual replicas that use real-time data from physical systems to model a complex system’s performance and predict future behavior. 

While digital twins have been used for decades in aerospace, healthcare, and manufacturing, DTCS is one of the first digital twins designed specifically for chemical research, and one of the first digital twins to augment the characterization of chemical reactions at interfaces. DTCS is one of several digital twin technologies that the Department of Energy is developing to accelerate innovation across various sectors, including nuclear energy, smart grids, and the chemical sciences.

“The Digital Twin for Chemical Science platform represents a new capability for Berkeley Lab’s Advanced Light Source and DOE’s scientific user facilities.”
— Ethan Crumlin, Deputy for Science in the Chemical Sciences Division and Advanced Light Source staff scientist

DTCS could bring new insights into interface science and catalysis — chemical processes critical to batteries, fuel cells, and chemical manufacturing. By pairing DTCS with state-of-the-art spectroscopy instruments, researchers can now understand step-by-step reaction mechanisms in real time.