Highly accurate protein structure prediction with deep learning

Our work on deep learning for biology, specifically the AlphaFold system, has demonstrated that neural networks are capable of highly accurate modeling of both protein structure and protein-protein interactions. In particular, the system shows a remarkable ability to extract chemical and evolutionary principles from experimental structural data. This computational tool has repeatedly shown the ability to not only predict accurate structures for novel sequences and novel folds but also to do unexpected tasks such as selecting stable protein designs or detecting protein disorder. In this lecture, I will discuss the context of this breakthrough in the machine learning principles, the diverse data and rigorous evaluation environment that enabled it to occur, and the many innovative ways in which the community is using these tools to do new types of science. I will also reflect on some surprising limitations -- insensitivity to mutations and the lack of context about the chemical environment of the proteins -- and how this may be traced back to the essential features of the training process. Finally, I will conclude with a discussion of some ideas on the future of machine learning in structure biology and how the experimental and computational communities can think about organizing their research and data to enable many more such breakthroughs in the future.

Bio: John Jumper received his PhD in Chemistry from the University of Chicago, where he developed machine learning methods to simulate protein dynamics. Prior to that, he worked at D.E. Shaw Research on molecular dynamics simulations of protein dynamics and supercooled liquids. He also holds an MPhil in Physics from the University of Cambridge and a B.S. in Physics and Mathematics from Vanderbilt University. At DeepMind, John is leading the development of new methods to apply machine learning to protein biology.

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This talk will be live streamed on Princeton University Media Central Live.