Guikun Xu — accepted AI-conference papers

2026

CrystalDiT: Simple Diffusion Transformers for Crystal Generation

Xiaohan Yi, Guikun Xu, Zhong Zhang, Liu Liu, Yatao Bian, Xi Xiao +1

AAAI 2026technical

We present CrystalDiT, a diffusion transformer for crystal structure generation that achieves state-of-the-art performance by challenging the trend of architectural complexity. Instead of intricate, multi-stream designs, CrystalDiT employs a unified transformer that imposes a powerful inductive bias

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2024

GTMGC: Using Graph Transformer to Predict Molecule’s Ground-State Conformation

Guikun Xu, Yongquan Jiang, PengChuan Lei, Yan Yang, Jim Chen

ICLR 2024spotlight

The ground-state conformation of a molecule is often decisive for its properties. However, experimental or computational methods, such as density functional theory (DFT), are time-consuming and labor-intensive for obtaining this conformation. Deep learning (DL) based molecular representation learnin…

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