most citedConstructing accurate and efficient general-purpose atomistic machine learning model with transferable accuracy for quantum chemistry

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physics.chem-ph2024★ 1 cited

Constructing accurate and efficient general-purpose atomistic machine learning model with transferable accuracy for quantum chemistry

Yicheng Chen, Wenjie Yan, Zhanfeng Wang +2

Density Functional Theory (DFT) has been a cornerstone in computational science, providing powerful insights into structure-property relationships for molecules and materials throu…

physics.chem-ph2024

Canonized then Minimized RMSD for Three-Dimensional Structures

Jie Li, Qian Chen, Jingwei Weng +2

Existing molecular canonization algorithms typically operate on one-dimensional (1D) string representations or two-dimensional (2D) connectivity graphs of a molecule and are not ab…