DFTB

QuantumShellNet

Ground-State Eigenvalue Prediction of Materials Using Electronic Shell Structures and Fermionic Properties via Convolutions

Vision Based DFTB

Enhancing Photocatalytic Efficiency of TiO2 Nanoparticles through Carbon Doping--An Integrated DFTB and Computer Vision Approach

T2E

Text-To-Energy--Accelerating Quantum Chemistry Calculations through Enhanced Text-to-Vector Encoding and Orbital-Aware Multilayer Perceptron

Deep Analysis of TiO2 Nanoparticles

DFTB calculations