If you rotate an image of a molecular structure, a human can tell the rotated image is still the same molecule, but a machine-learning model might think it is a new data point. In computer science parlance, the molecule is “symmetric,” meaning the fundamental structure of that molecule remains the same if it undergoes certain transformations, like rotation.If you rotate an image of a molecular structure, a human can tell the rotated image is still the same molecule, but a machine-learning model might think it is a new data point. In computer science parlance, the molecule is “symmetric,” meaning the fundamental structure of that molecule remains the same if it undergoes certain transformations, like rotation.[#item_full_content]