conftrace_

density functional theory

10 papers

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Also known as

DFT

Co-occurring keywords

quantum chemistry (19) hamiltonian prediction (2) graph neural network (3962) neural network (6616) energy prediction (11) molecular property prediction (84) molecular dynamics (47) machine learning force field (2) combinatorial generalization (8) exchange-correlation functional (1)

Papers

PhyVer: Physics-Grounded Material Claim Verification with Multi-Fidelity Physical Evidence ACL 2026
Learning Generalized Residual Exchange-Correlation-Uncertain Functional for Density Functional Theory AAAI 2025
A Recipe for Charge Density Prediction NIPS 2024
Infusing Self-Consistency into Density Functional Theory Hamiltonian Prediction via Deep Equilibrium Models NIPS 2024
$\nabla^2$DFT: A Universal Quantum Chemistry Dataset of Drug-Like Molecules and a Benchmark for Neural Network Potentials NIPS 2024
QH9: A Quantum Hamiltonian Prediction Benchmark for QM9 Molecules NIPS 2023
Benchmark of Machine Learning Force Fields for Semiconductor Simulations: Datasets, Metrics, and Comparative Analysis NIPS 2023
Towards Combinatorial Generalization for Catalysts: A Kohn-Sham Charge-Density Approach NIPS 2023
Generating QM1B with PySCF$_{\text{IPU}}$ NIPS 2023
On the equivalence of molecular graph convolution and molecular wave function with poor basis set NIPS 2020