Quantum chemistry simulations offers beguiling possibility of ‘solving chemistry’

Using machine learning three groups, including researchers at IBM and DeepMind, have simulated atoms and small molecules more accurately than existing quantum chemistry methods. In separate papers on the arXiv preprint server the teams each use neural networks to represent wave functions of electrons that surround the molecules’ atoms. This wave function is the mathematical solution of the Schrödinger equation, which describes the probabilities of where electrons can be found around molecules. It offers the tantalising hope of ‘solving chemistry’ altogether, simulating reactions with complete accuracy. Normally that goal would require impractically large amounts of computing power. The new studies now offer a compromise of relatively high accuracy at a reasonable amount of processing power.