Artificial Intelligence can be used to predict molecular wave functions and the electronic properties of molecules. could be used to speed-up the design of drug molecules or new materials.

Artificial Intelligence and machine learning algorithms are routinely used to predict our purchasing behaviour and to recognise our faces or handwriting.

In scientific research, Artificial Intelligence is establishing itself as a crucial tool for scientific discovery.

In Chemistry AI has become instrumental in predicting the outcomes of experiments or simulations of quantum systems. To achieve this, AI needs to be able to systematically incorporate the fundamental laws of physics.

The AI achieves this by learning to solve fundamental equations of quantum mechanics as shown in their paper ‘Unifying machine learning and quantum chemistry with a deep neural network for molecular wavefunctions’ published in Nature Communications.

Solving these equations in the conventional way requires massive high-performance computing resources (months of computing time) which is typically the bottleneck to the computational design of new purpose-built molecules for medical and industrial applications.

The newly developed AI algorithm can supply accurate predictions within seconds on a laptop or mobile phone.

This has been a joint three year effort, which required computer science know-how to develop an artificial intelligence algorithm flexible enough to capture the shape and behaviour of wave functions, but also chemistry and physics know-how to process and represent quantum chemical data in a form that is manageable for the algorithm.

The team have been brought together during an interdisciplinary 3-month fellowship program at IPAM (UCLA) on the subject of machine learning in quantum physics.

“This interdisciplinary work is an important progress as it shows that, AI methods can efficiently perform the most difficult aspects of quantum molecular simulations.

Within the next few years, AI methods will establish themselves as essential part of the discovery process in computational chemistry and molecular physics.”