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q-bio.BM2026
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…
q-bio.BM2026
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,…
q-bio.BM2024
Category-Specific Topological Learning of Metal-Organic Frameworks
Dong Chen, Chun-Long Chen, Guo-Wei Wei
Metal-organic frameworks (MOFs) are porous, crystalline materials with high surface area, adjustable porosity, and structural tunability, making them ideal for diverse applications…