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High-order Equivariant Flow Matching for Density Functional Theory Hamiltonian Prediction
v1v2 (latest)

High-order Equivariant Flow Matching for Density Functional Theory Hamiltonian Prediction

24 May 2025
Seongsu Kim
N. Kim
Dongwoo Kim
SungSoo Ahn
ArXiv (abs)PDFHTMLGithub (10★)

Papers citing "High-order Equivariant Flow Matching for Density Functional Theory Hamiltonian Prediction"

4 / 4 papers shown
Title
Towards A Universally Transferable Acceleration Method for Density Functional Theory
Towards A Universally Transferable Acceleration Method for Density Functional Theory
Zhe Liu
Y. Ni
Zhichen Pu
Qiming Sun
Siyuan Liu
Wen Yan
170
0
0
30 Sep 2025
Learning from the electronic structure of molecules across the periodic table
Learning from the electronic structure of molecules across the periodic table
Manasa Kaniselvan
Benjamin Kurt Miller
Meng Gao
Juno Nam
Daniel Levine
171
0
0
30 Sep 2025
Enhancing the Scalability and Applicability of Kohn-Sham Hamiltonians for Molecular Systems
Enhancing the Scalability and Applicability of Kohn-Sham Hamiltonians for Molecular SystemsInternational Conference on Learning Representations (ICLR), 2025
Yunyang Li
Zaishuo Xia
Lin Huang
Xinran Wei
Han Yang
...
Guoqing Liu
Yu Xie
Jia Zhang
Jia Zhang
Mark B. Gerstein
409
8
0
26 Feb 2025
MOFFlow: Flow Matching for Structure Prediction of Metal-Organic Frameworks
MOFFlow: Flow Matching for Structure Prediction of Metal-Organic FrameworksInternational Conference on Learning Representations (ICLR), 2024
N. Kim
Seongsu Kim
Minsu Kim
Jinkyoo Park
Sungsoo Ahn
AI4CE
497
5
0
07 Oct 2024
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