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physics.chem-ph2023★ 1 cited
Orbital-Free Density Functional Theory with Continuous Normalizing Flows
Alexandre de Camargo, Ricky T. Q. Chen, Rodrigo A. Vargas-Hernández
Orbital-free density functional theory (OF-DFT) provides an alternative approach for calculating the molecular electronic energy, relying solely on the electron density. In OF-DFT,…
cs.LG2023
Diffusion Generative Flow Samplers: Improving learning signals through partial trajectory optimization
Dinghuai Zhang, Ricky T. Q. Chen, Cheng-Hao Liu +2
We tackle the problem of sampling from intractable high-dimensional density functions, a fundamental task that often appears in machine learning and statistics. We extend recent sa…