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Capturing Coordination Core Topology in Metal--Organic Frameworks Using Persistent Mayer Homology
Caleb Simiyu Khaemba, Chun-Long Chen, Guo-Wei Wei
Local coordination cores are critically important in metal-organic frameworks (MOFs) and polyoxometalates (POMs), as they govern the fundamental chemical and structural properties…
Mathematical Invariant-Enabled Topological Neural Networks for Molecular and Materials Property Prediction
Yiming Ren, Xiang Liu, Mustafa Hajij +2
Existing molecular and materials learning approaches often rely on a limited set of structural representations, which may capture only selected aspects of complex three-dimensional…
MathAgent: Multi-Agent Optimization of Mathematical Invariants for Molecular Property Prediction
Yiming Ren, Josh V. Vermaas, Guo-Wei Wei
Mathematical invariants provide complementary representations of molecular structure, but their predictive utility can vary across datasets and prediction tasks. For a new dataset,…