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Tensor Network for Supervised Learning at Finite Temperature
Tensor network is chosen since it is the best platform to introduce thermal fluctuation.
Symmetrical Graph Neural Network for Quantum Chemistry, with Dual R/K Space
Most of current neural network models in quantum chemistry (QC) exclude the molecular symmetry, separate the well-correlated real space (R space), and momenta space (K space) into two individuals, which lack the essential physics in molecular chemistry.
Chemical Physics
Pixel Chem: A Representation for Predicting Material Properties with Neural Network
In this work we developed a new representation of the chemical information for the machine learning models, with benefits from both the real space (R-space) and energy space (K-space).
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