| Photodynamics simulations |
Fully connected neural network committee |
Parallel surface-hopping MD simulations |
TDDFT (B3LYP/6-31G*) with Turbomole |
| HAT simulations |
Graph neural network (SchNet, Allegro, MACE) committee |
Randomized sampling of relevant geometries; transition state search |
Semiempirical calculations with xTB and DFT (BMK/def2-TZVPD) with Turbomole |
| Inorganic clusters |
Graph neural network (SchNet, MACE) committee |
MD simulations with varying cluster sizes and charges |
DFT (TPSS/dhf-TZVP) with Turbomole |
| Thermo-fluid flow optimization |
Convolutional neural network committee |
Particle swarm optimization |
CFD simulations: in-house OpenFOAM solver |
