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physics.chem-ph2025
Towards A Transferable Acceleration Method for Density Functional Theory
Zhe Liu, Yuyan Ni, Zhichen Pu +3
Recently, sophisticated deep learning-based approaches have been developed for generating efficient initial guesses to accelerate the convergence of density functional theory (DFT)…
physics.chem-ph2025
Revisiting Sampling Strategies for Molecular Generation
Yuyan Ni, Shikun Feng, Wei-Ying Ma +2
Sampling strategies in diffusion models are critical to molecular generation yet remain relatively underexplored. In this work, we investigate a broad spectrum of sampling methods…