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arXiv 提交日期: 2026-02-18
📄 Abstract - Factorization Machine with Quadratic-Optimization Annealing for RNA Inverse Folding and Evaluation of Binary-Integer Encoding and Nucleotide Assignment

The RNA inverse folding problem aims to identify nucleotide sequences that preferentially adopt a given target secondary structure. While various heuristic and machine learning-based approaches have been proposed, many require a large number of sequence evaluations, which limits their applicability when experimental validation is costly. We propose a method to solve the problem using a factorization machine with quadratic-optimization annealing (FMQA). FMQA is a discrete black-box optimization method reported to obtain high-quality solutions with a limited number of evaluations. Applying FMQA to the problem requires converting nucleotides into binary variables. However, the influence of integer-to-nucleotide assignments and binary-integer encoding on the performance of FMQA has not been thoroughly investigated, even though such choices determine the structure of the surrogate model and the search landscape, and thus can directly affect solution quality. Therefore, this study aims both to establish a novel FMQA framework for RNA inverse folding and to analyze the effects of these assignments and encoding methods. We evaluated all 24 possible assignments of the four nucleotides to the ordered integers (0-3), in combination with four binary-integer encoding methods. Our results demonstrated that one-hot and domain-wall encodings outperform binary and unary encodings in terms of the normalized ensemble defect value. In domain-wall encoding, nucleotides assigned to the boundary integers (0 and 3) appeared with higher frequency. In the RNA inverse folding problem, assigning guanine and cytosine to these boundary integers promoted their enrichment in stem regions, which led to more thermodynamically stable secondary structures than those obtained with one-hot encoding.

顶级标签: biology machine learning model training
详细标签: rna inverse folding factorization machine discrete optimization binary encoding nucleotide assignment 或 搜索:

基于二次优化退火因子分解机的RNA逆折叠研究及二进制编码与核苷酸分配评估 / Factorization Machine with Quadratic-Optimization Annealing for RNA Inverse Folding and Evaluation of Binary-Integer Encoding and Nucleotide Assignment


1️⃣ 一句话总结

本研究提出了一种利用二次优化退火因子分解机(FMQA)高效设计特定结构RNA序列的新方法,并通过系统比较不同编码和核苷酸分配方案,发现特定编码策略能显著提升所得RNA序列的结构稳定性。

源自 arXiv: 2602.16643