5 papers
Empowering Polymeric Materials Discovery by Artificial Intelligence
Chenyao Ma, Linda Zhang, Yuheng Chen +29
Polymeric materials underpin modern technologies spanning energy storage, microelectronics, healthcare and sustainable manufacturing. Yet their rational design remains exceptionall…
Building a physics-aware AI ecosystem for solid-state hydrogen storage materials
Seong-Hoon Jang, Yiwen Yao, Chuanyu Liu +66
Hydrogen storage remains a central bottleneck for scalable hydrogen energy systems due to the multiscale and coupled nature of the thermodynamics, kinetics, and microstructural evo…
Atomistic Modeling of Chemical Disorder in Materials: Bridging Classical Methods and AI-Assisted Approaches
Jiayu Peng, Peichen Zhong
Chemical disorder, originating from the mixed occupation of crystallographic sites by multiple elements, is widespread in alloys, ceramics, and compositionally complex materials, w…
Accelerating and enhancing thermodynamic simulations of electrochemical interfaces
Xiaochen Du, Mengren Liu, Jiayu Peng +6
Electrochemical interfaces are crucial in catalysis, energy storage, and corrosion, where their stability and reactivity depend on complex interactions between the electrode, adsor…
Learning Ordering in Crystalline Materials with Symmetry-Aware Graph Neural Networks
Jiayu Peng, James Damewood, Jessica Karaguesian +2
Graph convolutional neural networks (GCNNs) have become a machine learning workhorse for screening the chemical space of crystalline materials in fields such as catalysis and energ…