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arXiv 提交日期: 2026-02-11
📄 Abstract - Coarse-Grained Boltzmann Generators

Sampling equilibrium molecular configurations from the Boltzmann distribution is a longstanding challenge. Boltzmann Generators (BGs) address this by combining exact-likelihood generative models with importance sampling, but their practical scalability is limited. Meanwhile, coarse-grained surrogates enable the modeling of larger systems by reducing effective dimensionality, yet often lack the reweighting process required to ensure asymptotically correct statistics. In this work, we propose Coarse-Grained Boltzmann Generators (CG-BGs), a principled framework that unifies scalable reduced-order modeling with the exactness of importance sampling. CG-BGs act in a coarse-grained coordinate space, using a learned potential of mean force (PMF) to reweight samples generated by a flow-based model. Crucially, we show that this PMF can be efficiently learned from rapidly converged data via force matching. Our results demonstrate that CG-BGs faithfully capture complex interactions mediated by explicit solvent within highly reduced representations, establishing a scalable pathway for the unbiased sampling of larger molecular systems.

顶级标签: biology machine learning model training
详细标签: boltzmann generators molecular dynamics coarse-grained modeling importance sampling force matching 或 搜索:

粗粒度玻尔兹曼生成器 / Coarse-Grained Boltzmann Generators


1️⃣ 一句话总结

这篇论文提出了一种名为‘粗粒度玻尔兹曼生成器’的新方法,它通过结合简化的分子模型和精确的统计校正技术,高效且准确地模拟大型复杂分子系统的平衡态结构,解决了传统方法难以兼顾计算效率与结果精确性的难题。

源自 arXiv: 2602.10637