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Neural Potts Model

2021-01-01 · Tom Sercu, Robert Verkuil, Joshua Meier, Brandon Amos, Zeming Lin, Caroline Chen, Jason Liu, Yann Lecun, Alexander Rives

We propose the Neural Potts Model objective as an amortized optimization problem. The objective enables training a single model with shared parameters to explicitly model energy landscapes across multiple protein families. Given a protein sequence as input, the model is trained to predict a pairwise coupling matrix for a Potts model energy function describing the local evolutionary landscape of the sequence. Plausible couplings are predicted for train and validation sequences. A controlled ablation experiment assessing unsupervised contact prediction on sets of related protein families finds a gain from amortization for low-depth MSAs; the result is confirmed on a larger database with broad coverage of protein sequences.

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