Active learning for predicting the enthalpy of mixing in binary liquids based on ab initio molecular dynamics

· · 来源:dev资讯

Recall that a barycentric coordinate system is given with respect to a -dimensional simplex, where is no larger than the dimensional space. Given a set of scattered points, it’s possible to create a tessellation of the space by forming simplices from the points, such that any input point that lies within the convex hull of the scattered set can be expressed in terms of the enclosing simplex and its corresponding barycentric coordinates2. This can be understood as a kind of triangulated irregular network (TIN).

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