Skip to content
conftrace_

molecular system

2 papers

Explore in graph

Co-occurring keywords · papers mentioning both

non-local effect (1) kohn-sham hamiltonian (1) wavefunction alignment loss (1) equivariant attention (1) neural network (1) message passing neural network (1) density functional theory (1) molecular property prediction (1) spherical harmonics (1) quantum chemistry (1)

Papers

Enhancing the Scalability and Applicability of Kohn-Sham Hamiltonians for Molecular Systems ICLR 2025 So3krates: Equivariant attention for interactions on arbitrary length-scales in molecular systems NeurIPS 2022