density functional theory

PhyVer: Physics-Grounded Material Claim Verification with Multi-Fidelity Physical Evidence ACL 2026 ECD: A Machine Learning Benchmark for Predicting Enhanced-Precision Electronic Charge Density in Crystalline Inorganic Materials ICLR 2025 Enhancing the Scalability and Applicability of Kohn-Sham Hamiltonians for Molecular Systems ICLR 2025 Learning Equivariant Non-Local Electron Density Functionals ICLR 2025 Learning Generalized Residual Exchange-Correlation-Uncertain Functional for Density Functional Theory AAAI 2025 Learning local equivariant representations for quantum operators ICLR 2025 $\nabla^2$DFT: A Universal Quantum Chemistry Dataset of Drug-Like Molecules and a Benchmark for Neural Network Potentials NeurIPS 2024 AdsorbDiff: Adsorbate Placement via Conditional Denoising Diffusion ICML 2024 A Recipe for Charge Density Prediction NeurIPS 2024 Infusing Self-Consistency into Density Functional Theory Hamiltonian Prediction via Deep Equilibrium Models NeurIPS 2024 Self-Consistency Training for Density-Functional-Theory Hamiltonian Prediction ICML 2024 Benchmark of Machine Learning Force Fields for Semiconductor Simulations: Datasets, Metrics, and Comparative Analysis NeurIPS 2023 D4FT: A Deep Learning Approach to Kohn-Sham Density Functional Theory ICLR 2023 Generating QM1B with PySCF_IPU NeurIPS 2023 QH9: A Quantum Hamiltonian Prediction Benchmark for QM9 Molecules NeurIPS 2023 Towards Combinatorial Generalization for Catalysts: A Kohn-Sham Charge-Density Approach NeurIPS 2023 On the equivalence of molecular graph convolution and molecular wave function with poor basis set NeurIPS 2020