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3 papers
FastCSP: Accelerated Molecular Crystal Structure Prediction with Universal Model for Atoms
Vahe Gharakhanyan, Yi Yang, Luis Barroso-Luque +24
Molecular crystal structure prediction (CSP) is essential for applications in pharmaceuticals and organic electronics. However, CSP remains challenging and computationally intensiv…
Open Molecular Crystals 2025 (OMC25) Dataset and Models
Vahe Gharakhanyan, Luis Barroso-Luque, Yi Yang +16
The development of accurate and efficient machine learning models for predicting the structure and properties of molecular crystals has been hindered by the scarcity of publicly av…
Genetic Algorithm-Accelerated Computational Discovery of Liquid Crystal Polymers with Enhanced Optical Properties
Jianing Zhou, Yuge Huang, Arman Boromand +7
Liquid crystal polymers with exceptional optical properties are highly promising for next-generation virtual, augmented, and mixed reality (VR/AR/MR) technologies, serving as high-…