density functional theory (DFT)
Emerging4papers using it
2024first seen
Papers using density functional theory (DFT) (4)
- Multitask learning with semiempirical orbital charges enables sample-efficient MLIPsAssessment of First-Principles Methods in Modeling the Melting Properties of WaterKnowledge Distillation Framework for Accelerating High-Accuracy Neural Network-Based Molecular Dynamics SimulationsMultitask methods for predicting molecular properties from heterogeneous
data