Skip to content
conftrace_

electronic structure

2 papers

Explore in graph

Co-occurring keywords · papers mentioning both

quantum hamiltonian (1) gradient-based mechanism (1) so(3)-equivariant (1) trace quantities (1) hamiltonian matrix (1) hamiltonian prediction (1) density functional theory (1) molecular dynamics (1) non-linear mapping (1) machine learning (1)

Papers

TraceGrad: a Framework Learning Expressive SO(3)-equivariant Non-linear Representations for Electronic-Structure Hamiltonian Prediction ICML 2025 QH9: A Quantum Hamiltonian Prediction Benchmark for QM9 Molecules NeurIPS 2023