自回归玻尔兹曼生成器 / Autoregressive Boltzmann Generators
1️⃣ 一句话总结
本文提出了一种名为自回归玻尔兹曼生成器(ArBG)的新方法,通过放弃传统基于可逆流的模型,转而采用自回归建模架构,大幅提升了复杂分子系统(如蛋白质)在热力学平衡状态下生成样本的效率、可扩展性和准确性,并在小分子和大肽系统上均实现了显著优于现有技术的性能。
Efficient sampling of molecular systems at thermodynamic equilibrium is a hallmark challenge in statistical physics. This challenge has driven the development of Boltzmann Generators (BGs), which allow rapid generation of uncorrelated equilibrium samples by combining a generative model with exact likelihoods and an importance sampling correction. However, modern BGs predominantly rely on normalizing flows (NFs), which either suffer from limited expressivity due to strict invertibility constraints (discrete time) or computationally expensive likelihoods (continuous time). In this paper, we propose Autoregressive Boltzmann Generators (ArBG) -- a novel autoregressive modelling framework -- that overcomes these limitations by departing from the flow-based BG paradigm. ArBG circumvents the topological constraints of flows and enables sequential inference-time interventions, while offering enhanced scalability by leveraging architectures effective in Large Language Models. We empirically demonstrate that ArBG leads to significant improvements over flow-based models across all benchmarks, but particularly in larger peptide systems such as the 10-residue Chignolin. Furthermore, we introduce Robin, a 132 million parameter transferable model trained with the ArBG framework which improves over the previous state-of-the-art, reducing the zero-shot energy error, E-W$_2$, on 8-residue systems by over 60$\%$. The code can be found at the following link: this https URL.
自回归玻尔兹曼生成器 / Autoregressive Boltzmann Generators
本文提出了一种名为自回归玻尔兹曼生成器(ArBG)的新方法,通过放弃传统基于可逆流的模型,转而采用自回归建模架构,大幅提升了复杂分子系统(如蛋白质)在热力学平衡状态下生成样本的效率、可扩展性和准确性,并在小分子和大肽系统上均实现了显著优于现有技术的性能。
源自 arXiv: 2606.27361