Proteins play a central role in biology from immune recognition to brain activity. While major advances in machine learning have improved our ability to predict protein structure from sequence, determining protein function from structure remains a major challenge. Here, we introduce Holographic Convolutional Neural Network (H-CNN) for proteins, which is a physically motivated machine learning approach to model amino acid preferences in protein structures. H-CNN reflects physical interactions in a protein structure and recapitulates the functional information stored in evolutionary data. H-CNN accurately predicts the impact of mutations on protein function, including stability and binding of protein complexes. Our interpretable computational model for protein structure-function maps could guide design of novel proteins with desired function.
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即使在实践中无法计算其可能性，基于模拟的推断也能够学习模型的参数。一类方法使用用不同参数模拟的数据来推断摊销估计器，以获得似然到证据比，或等效的后函数。我们表明，可以在模型参数和模拟数据之间的相互信息最大化方面配制这种方法。我们使用此等价来重新诠释摊销推理的现有方法，并提出了两种依赖于互信息的下限的新方法。我们使用人工神经网络用于后部预测的采样轨迹，将框架应用于随机过程和混沌动态系统的推动。我们的方法提供了一个统一的框架，利用了相互信息估计的功率进行推理。
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