论文标题
物理受限的贝叶斯在经典密度功能理论中的贝叶斯推断
Physics-constrained Bayesian inference of state functions in classical density-functional theory
论文作者
论文摘要
我们针对经典统计力学的反问题开发了一种新型的数据驱动方法:给定有关经典多体系统集体运动的实验数据,如何表征该系统的自由能格局?通过将非参数贝叶斯推断与物理动机的约束相结合,我们开发了一种有效的学习算法,该算法可以自动化近似自由能功能。与基于优化的机器学习方法相反,该方法试图最大程度地减少成本函数,拟议的贝叶斯推论的核心思想是通过模型传播一组先前的假设,这些假设源自物理原理。实验数据用于概率地权衡可能的模型预测。这自然会导致可解释的算法,并完全不确定性量化预测。在我们的情况下,学习算法的输出是与观察到的粒子数据一致的自由能功能家族的概率分布。我们发现,令人惊讶的小数据样本包含足够的信息来推断基础自由能功能的高度准确的分析表达式,从而使我们的算法高效。我们认为排除的体积粒子相互作用本质上是无处不在的,同时在自由能进行建模方面具有高度挑战性。为了验证我们的方法,我们考虑了一维流体的范式情况,并为规范和宏大的统计机械组合开发了推理算法。对高维系统的扩展在概念上是简单的,而标准的粗粒技术使人们可以轻松结合有吸引力的相互作用。
We develop a novel data-driven approach to the inverse problem of classical statistical mechanics: given experimental data on the collective motion of a classical many-body system, how does one characterise the free energy landscape of that system? By combining non-parametric Bayesian inference with physically-motivated constraints, we develop an efficient learning algorithm which automates the construction of approximate free energy functionals. In contrast to optimisation-based machine learning approaches, which seek to minimise a cost function, the central idea of the proposed Bayesian inference is to propagate a set of prior assumptions through the model, derived from physical principles. The experimental data is used to probabilistically weigh the possible model predictions. This naturally leads to humanly interpretable algorithms with full uncertainty quantification of predictions. In our case, the output of the learning algorithm is a probability distribution over a family of free energy functionals, consistent with the observed particle data. We find that surprisingly small data samples contain sufficient information for inferring highly accurate analytic expressions of the underlying free energy functionals, making our algorithm highly data efficient. We consider excluded volume particle interactions, which are ubiquitous in nature, whilst being highly challenging for modelling in terms of free energy. To validate our approach we consider the paradigmatic case of one-dimensional fluid and develop inference algorithms for the canonical and grand-canonical statistical-mechanical ensembles. Extensions to higher-dimensional systems are conceptually straightforward, whilst standard coarse-graining techniques allow one to easily incorporate attractive interactions.