Thaler, Stephan;Mayr, Felix;Thomas, Siby;Gagliardi, Alessio;Zavadlav, Julija
Active learning graph neural networks for partial charge prediction of metal-organic frameworks via dropout Monte Carlo
npj Computational Materials
2024
10
1

Röcken, Sebastien;Zavadlav, Julija
Accurate machine learning force fields via experimental and simulation data fusion
npj Computational Materials
2024
10
1

Thaler, Stephan;Fuchs, Paul;Cukarska, Ana;Zavadlav, Julija
JaxSGMC: Modular stochastic gradient MCMC in JAX
SoftwareX
2024
26
101722