重新审视目标自由能微扰：来自映射参考势的精确自由能
Targeted free energy perturbation revisited: Accurate free energies from mapped reference potentials
摘要：
我们提出了一种方法，扩展了目标自由能微扰（TFEP）理论计算自由能差和自由能表面在一个准确的量子力学理论水平从一个更便宜的参考电位。通过增加目标分布和参考分布之间的重叠的映射函数来加速收敛。在最近的工作的基础上，我们表明，这张地图可以学习与规范化流神经网络，而不需要模拟昂贵的目标电位，但只有少量的单点计算，并且，至关重要的是，避免了系统误差，发现以前。我们验证的方法，通过数值计算的自由能差在一个系统中的双势阱的潜力，并通过描述一个简单的化学反应在气相中的自由能景观。
英文摘要：
We present an approach that extends the theory of targeted free energy perturbation (TFEP) to calculate free energy differences and free energy surfaces at an accurate quantum mechanical level of theory from a cheaper reference potential. The convergence is accelerated by a mapping function that increases the overlap between the target and the reference distributions. Building on recent work, we show that this map can be learned with a normalizing flow neural network, without requiring simulations with the expensive target potential but only a small number of single-point calculations, and, crucially, avoiding the systematic error that was found previously. We validate the method by numerically evaluating the free energy difference in a system with a double-well potential and by describing the free energy landscape of a simple chemical reaction in the gas phase.
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