New algorithms enable efficient machine learning with symmetric data

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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 a drug discovery model doesn’t understand symmetry, it could make inaccurate predictions about molecular properties. But despite some empirical successes, it’s been unclear whether there is a computationally efficient method to train a good model that is guaranteed to respect symmetry. A new study by MIT researchers answers this question, and shows the first method for machine learning with symmetry that is provably efficient in terms of both the amount of computation and data needed.

These results clarify a foundational question, and they could aid researchers in the development of more powerful machine-learning models that are designed to handle symmetry. Such models would be useful in a variety of applications, from discovering new materials to identifying astronomical anomalies to unraveling complex climate patterns.

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