振动归一化流坐标的可迁移性与可解释性
Transferability and interpretability of vibrational normalizing-flow coordinates
AI总结：
本文研究归一化流振动坐标，其将复杂性从基函数转移到坐标变换，改善基组收敛并增强可解释性，且可经最少微调推广至同位素体及相关分子。
摘要：
振动坐标的选择对于分子振动动力学和光谱计算的准确性、效率及可解释性至关重要。我们探索了最近提出的归一化流振动坐标，这些坐标是针对给定基组优化学习的分子特异性坐标变换。正如球坐标通过将物理洞察嵌入坐标系而自然地简化氢原子一样，归一化流坐标将复杂性从基函数转移到坐标变换本身。这种转变不仅改善了基组收敛性，还增强了振动运动的可解释性。我们分析了归一化流振动坐标的实用性、解释及其相关约束。此外，我们证明了这些坐标可以推广到不同的同位素体，甚至结构相关的分子，只需对选定的输出参数进行最少的微调即可实现。
英文摘要：
The choice of vibrational coordinates is crucial for the accuracy, efficiency, and interpretability of molecular vibrational dynamics and spectra calculations. We explore the recently proposed normalizing-flow vibrational coordinates, which are learned molecule-specific coordinate transformations optimized for a given basis set. Much like how spherical coordinates naturally simplify the hydrogen atom by embedding physical insight into the coordinate system, normalizing-flow coordinates offload complexity from the basis functions into the coordinate transformation itself. This shift not only improves basis-set convergence, but also enhances interpretability of vibrational motions. We provide an analysis of the utility, interpretation and associated constraints of normalizing-flow vibrational coordinates. Moreover, we demonstrate that these coordinates can be generalized across different isotopologues, and even structurally related molecules, achieved with minimal fine-tuning of selected output parameters.
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