Röcken, Sebastien;Burnet, Anton F.;Zavadlav, Julija
Predicting solvation free energies with an implicit solvent machine learning potential
The Journal of Chemical Physics
2024
161
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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