1 citations · 1 across the 6 of their papers we have counts for
9 papers
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,…
Commutative Algebra Modeling in Materials Science -- A Case Study on Metal-Organic Frameworks (MOFs)
Caleb Simiyu Khaemba, Hongsong Feng, Dong Chen +2
Metal-organic frameworks (MOFs) are a class of important crystalline and highly porous materials whose hierarchical geometry and chemistry hinder interpretable predictions in mater…
Interpretability and Representability of Commutative Algebra, Algebraic Topology, and Topological Spectral Theory for Real-World Data
Yiming Ren, Guowei Wei
Recent years have witnessed a fast growth in mathematical artificial intelligence (AI). One of the most successful mathematical AI approaches is topological data analysis (TDA) via…
Interaction Topological Transformer for Multiscale Learning in Porous Materials
Dong Chen, Jian Liu, Chun-Long Chen +1
Porous materials exhibit vast structural diversity and support critical applications in gas storage, separations, and catalysis. However, predictive modeling remains challenging du…
Superionic Ionic Conductor Discovery via Multiscale Topological Learning
Dong Chen, Bingxu Wang, Shunning Li +5
Lithium superionic conductors (LSICs) are crucial for next-generation solid-state batteries, offering exceptional ionic conductivity and enhanced safety for renewable energy and el…
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…
Drug Resistance Predictions Based on a Directed Flag Transformer
Dong Chen, Gengzhuo Liu, Hongyan Du +6
The continuous evolution of the SARS-CoV-2 virus poses a significant challenge to global public health. Of particular concern is the potential resistance to the widely prescribed d…