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A machine learning algorithm for studying how molecules self-assemble and function

A machine learning algorithm has been developed to capture and analyze rare molecular processes, revealing how molecules self-organize and function. The algorithm is general and can be applied whenever a dynamic system has a notion of ‘likely fate’.

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Fig. 1: Learning assembly mechanisms from path sampling.


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This is a summary of: Jung, H. et al. Machine-guided path sampling to discover mechanisms of molecular self-organization. Nat. Comput. Sci. (2023).

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A machine learning algorithm for studying how molecules self-assemble and function. Nat Comput Sci 3, 289–290 (2023).

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