For chemists, the AI revolution has yet to happen

Editorial Team at Nature: “Many people are expressing fears that artificial intelligence (AI) has gone too far — or risks doing so. Take Geoffrey Hinton, a prominent figure in AI, who recently resigned from his position at Google, citing the desire to speak out about the technology’s potential risks to society and human well-being.

But against those big-picture concerns, in many areas of science you will hear a different frustration being expressed more quietly: that AI has not yet gone far enough. One of those areas is chemistry, for which machine-learning tools promise a revolution in the way researchers seek and synthesize useful new substances. But a wholesale revolution has yet to happen — because of the lack of data available to feed hungry AI systems.

Any AI system is only as good as the data it is trained on. These systems rely on what are called neural networks, which their developers teach using training data sets that must be large, reliable and free of bias. If chemists want to harness the full potential of generative-AI tools, they need to help to establish such training data sets. More data are needed — both experimental and simulated — including historical data and otherwise obscure knowledge, such as that from unsuccessful experiments. And researchers must ensure that the resulting information is accessible. This task is still very much a work in progress…(More)”.