PhyloGFN: Phylogenetic inference with generative flow networks

Ming Yang Zhou, Zichao Yan, Elliot Layne, Nikolay Malkin, Dinghuai Zhang, Moksh Jain, Mathieu Blanchette, Yoshua Bengio

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Keywords: Phylogenetic Inference, GFlowNets, Bayesian Inference, Deep Generative Modeling

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TL;DR: We use generative flow networks as amortized samplers of phylogenetic trees, achieving strong results in both Bayesian and parsimony-based phylogenetic inference.

Abstract: Phylogenetics is a branch of computational biology that studies the evolutionary relationships among biological entities. Its long history and numerous applications notwithstanding, inference of phylogenetic trees from sequence data remains challenging: the high complexity of tree space poses a significant obstacle for the current combinatorial and probabilistic techniques. In this paper, we adopt the framework of generative flow networks (GFlowNets) to tackle two core problems in phylogenetics: parsimony-based and Bayesian phylogenetic inference. Because GFlowNets are well-suited for sampling complex combinatorial structures, they are a natural choice for exploring and sampling from the multimodal posterior distribution over tree topologies and evolutionary distances. We demonstrate that our amortized posterior sampler, PhyloGFN, produces diverse and high-quality evolutionary hypotheses on real benchmark datasets. PhyloGFN is competitive with prior works in marginal likelihood estimation and achieves a closer fit to the target distribution than state-of-the-art variational inference methods.

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Primary Area: applications to physical sciences (physics, chemistry, biology, etc.)

Submission Number: 6250