论文标题
评论“准稳定肥皂和ACSF指纹的流形，以及由此导致的机器学习四个身体互动的流动方式”
Comment on "Manifolds of quasi-constant SOAP and ACSF fingerprints and the resulting failure to machine learn four body interactions"
论文作者
论文摘要
Parsaeifard和Goedecker最近发现的“准稳定”肥皂和ACSF指纹歧管是存在构型对的直接结果，这是分子结构的所有低身体原子密度相关表示的已知缺点。与严格奇异的配置相反 - 我们证明的只有在有限的离散集中才能发生 - 连续的“准恒定歧管”歧管表现出较低但非零的对原子位移的敏感性。因此，即使与确切的奇点相关的数值不稳定性会影响此类模型的准确性和转移性，这取决于实现了实现的数值细节，也可以沿流动性构建高阶相互作用的插值机学习模型。
The "quasi-constant" SOAP and ACSF fingerprint manifolds recently discovered by Parsaeifard and Goedecker are a direct consequence of the presence of degenerate pairs of configurations, a known shortcoming of all low-body-order atom-density correlation representations of molecular structures. Contrary to the configurations that are rigorously singular -- that we demonstrate can only occur in finite, discrete sets -- the continuous "quasi-constant" manifolds exhibit low, but non-zero, sensitivity to atomic displacements. Thus, it is possible to build interpolative machine-learning models of high-order interactions along the manifold, even though the numerical instabilities associated with proximity to the exact singularities affect the accuracy and transferability of such models, to an extent that depends on numerical details of the implementation.
