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Found 3 papers, 2 papers with code
EquiReact: An equivariant neural network for chemical reactions
Equivariant neural networks have considerably improved the accuracy and data-efficiency of predictions of molecular properties.
Learning on-top: regressing the on-top pair density for real-space visualization of electron correlation
The on-top pair density [$\Pi(\vec{r})$] is a local quantum chemical property, which reflects the probability of two electrons of any spin to occupy the same position in space.
Chemical Physics Quantum Physics
Atomic effective potentials for starting molecular electronic structure calculations
Atomic effective one-electron potentials in a compact analytic form in terms of a few Gaussian charge distributions are developed, for Hydrogen through Nobelium, for starting molecular electronic structure calculations by a simple diagonalization.
Chemical Physics
