Why AI Alone Cannot Find Tomorrow’s Medicines

“AI is good at interpolating features within the bounds of a well-explored pool of training data but unable to make useful extrapolations far outside it."

“Because the availability of sufficient training data is a serious limitation, the … question then becomes how to get around this experimental data bottleneck …. Properly integrating AI and molecular modeling is likely to produce far more powerful breakthroughs in small molecule drug discovery than either approach could individually.”