5 papers
A joint voxel flow-phase field framework for ultra-long microstructure evolution prediction with physical regularization
Ao Zhou, Salma Zahran, Chi Chen +2
Phase-field (PF) modeling is a powerful tool for simulating microstructure evolution. To accelerate the simulation of PF models governed by complex PDEs, machine learning methods s…
PolyCrysDiff: Controllable Generation of Three-Dimensional Computable Polycrystalline Material Structures
Chi Chen, Tianle Jiang, Xiaodong Wei +1
The three-dimensional (3D) microstructures of polycrystalline materials exert a critical influence on their mechanical and physical properties. Realistic, controllable construction…
QDK/Chemistry: A Modular Toolkit for Quantum Chemistry Applications
Nathan A. Baker, Brian Bilodeau, Chi Chen +23
We present QDK/Chemistry, a software toolkit for quantum chemistry workflows targeting quantum computers. The toolkit addresses a key challenge in the field: while quantum algorith…
SimPoly: Simulation of Polymers with Machine Learning Force Fields Derived from First Principles
Gregor N. C. Simm, Jean Hélie, Hannes Schulz +13
Polymers are a versatile class of materials with widespread industrial applications. Advanced computational tools could revolutionize their design, but their complex, multi-scale n…
Robust Machine Learning Inference from X-ray Absorption Near Edge Spectra through Featurization
Yiming Chen, Chi Chen, Inhui Hwang +9
X-ray absorption spectroscopy (XAS) is a commonly-employed technique for characterizing functional materials. In particular, x-ray absorption near edge spectra (XANES) encodes loca…