4 papers
Quotient Complex Transformer (QCformer) for Perovskite Data Analysis
Xinyu You, Xiang Liu, Chuan-Shen Hu +2
The discovery of novel functional materials is crucial in addressing the challenges of sustainable energy generation and climate change. Hybrid organic-inorganic perovskites (HOIPs…
A Physics-informed Sheaf Model
Chuan-Shen Hu, Xiang Liu, Kelin Xia
Normal mode analysis (NMA) provides a mathematical framework for exploring the intrinsic global dynamics of molecules through the definition of an energy function, where normal mod…
Quotient complex (QC)-based machine learning for 2D perovskite design
Chuan-Shen Hu, Rishikanta Mayengbam, Kelin Xia +1
With remarkable stability and exceptional optoelectronic properties, two-dimensional (2D) halide layered perovskites hold immense promise for revolutionizing photovoltaic technolog…
Molecule Graph Networks with Many-body Equivariant Interactions
Zetian Mao, Chuan-Shen Hu, Jiawen Li +5
Message passing neural networks have demonstrated significant efficacy in predicting molecular interactions. Introducing equivariant vectorial representations augments expressivity…