Researchers at the University of Copenhagen have developed PhAI, an AI system designed to determine the phase of x-rays diffracted by crystals, aiding in the prediction of small molecule structures. Traditional methods struggle to measure the x-ray phase, often leading to unclear diffraction patterns. PhAI was trained on simulated diffraction patterns from millions of small molecules, enabling it to predict structures with high accuracy, even with fuzzy data. The system has successfully predicted the structure of 2,400 known molecules and may expand to larger molecules.
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