Machine learning picks up chemistry from molecules

'It's an art and a science,' explains Joshua Staker, a senior scientist at the US software company Schrodinger. He's referring to deep learning – a branch of computer science that looks set to transform how chemists screen molecules and explore chemical behaviour. Over the past few decades, deep learning has entered the public consciousness through projects such as AlphaGo. A landmark in computing, Google's algorithm is able to autonomously learn and play the board game Go – 1050 times more complex than chess – a challenge once thought to be beyond computers. AlphaGo first defeated a human opponent in 2015, and beat the world number 1 in 2017.