Learning from Protein Structure with Geometric Vector Perceptrons

May 3, 2021

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Learning on 3D structures of large biomolecules is emerging as a distinct area in machine learning, but there has yet to emerge a unifying network architecture that simultaneously leverages the geometric and relational aspects of the problem domain. To address this gap, we introduce geometric vector perceptrons, which extend standard dense layers to operate on collections of Euclidean vectors. Graph neural networks equipped with such layers are able to perform both geometric and relational reasoning on efficient representations of macromolecules. We demonstrate our approach on two important problems in learning from protein structure: model quality assessment and computational protein design. Our approach improves over existing classes of architectures on both problems, including state-of-the-art convolutional neural networks and graph neural networks.

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About ICLR 2021

The International Conference on Learning Representations (ICLR) is the premier gathering of professionals dedicated to the advancement of the branch of artificial intelligence called representation learning, but generally referred to as deep learning. ICLR is globally renowned for presenting and publishing cutting-edge research on all aspects of deep learning used in the fields of artificial intelligence, statistics and data science, as well as important application areas such as machine vision, computational biology, speech recognition, text understanding, gaming, and robotics.

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