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cs.LG2025
Energy-Guided Generative Modeling for Low-Energy Molecular Structure Discovery
Guikun Xu, Xiaohan Yi, Ziqiao Meng +2
Exploring molecular energy landscapes and identifying ground-state conformations are central challenges in computational chemistry. However, generating diverse low-energy conformer…
cs.LG2025
CrystalDiT: A Diffusion Transformer for Crystal Generation
Xiaohan Yi, Guikun Xu, Xi Xiao +4
We present CrystalDiT, a diffusion transformer for crystal structure generation that achieves state-of-the-art performance by challenging the trend of architectural complexity. Ins…