conftrace_

hamiltonian prediction

3 papers

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Co-occurring keywords · papers mentioning both

density functional theory (2) fixed-point solving (1) scientific machine learning (1) neural network (1) electronic structure (1) neural network potential (1) conformational optimization (1) gradient-based mechanism (1) so(3)-equivariant (1) trace quantities (1)

Papers

TraceGrad: a Framework Learning Expressive SO(3)-equivariant Non-linear Representations for Electronic-Structure Hamiltonian Prediction ICML 2025 $\nabla^2$DFT: A Universal Quantum Chemistry Dataset of Drug-Like Molecules and a Benchmark for Neural Network Potentials NeurIPS 2024 Infusing Self-Consistency into Density Functional Theory Hamiltonian Prediction via Deep Equilibrium Models NeurIPS 2024