AlphaFold2, OpenFold, Protein Language Models and Beyond | Nazim Bouatta
Molecular Modelling and Drug Discovery19 Okt 2022

AlphaFold2, OpenFold, Protein Language Models and Beyond | Nazim Bouatta

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Abstract: AlphaFold2 represents a stunning advance on one of biology’s grand challenges: predicting the 3D structure of a protein from the knowledge of its sequence of amino acids. After briefly explaining AlphaFold2 key features, I will introduce our OpenFold: an optimized, trainable, and completely open-source version of AlphaFold2. By training OpenFold from scratch, we match the accuracy of AlphaFold2. I will discuss the analysis of intermediate structures produced by OpenFold during training and report surprising insights into the model’s critical early phase of learning and new relationships between data size/diversity and prediction accuracy. Despite the high prediction accuracy achieved by AlphaFold2 (and OpenFold), many challenges remain, including (1) prediction of orphan and rapidly evolving proteins; and (2) rapid exploration of designed proteins. I will also report on the development of an end-to-end differentiable recurrent geometric network (RGN2) that uses a protein language model (AminoBERT) to learn latent structural information from unaligned proteins. On average, RGN2 outperforms AlphaFold2 on orphan proteins and classes of designed proteins while achieving up to a 10^6 -fold reduction in compute time.

Full Paper

Speakers: Nazim Bouatta

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