Sina Stocker

Machine learning in chemical reaction space

Sina Stocker, Gábor Cśanyi, Karsten Reuter et al. · Nature Communications · 2020 · 183 citations · Full text

How robust are modern graph neural network potentials in long and hot molecular dynamics simulations?

Sina Stocker, Johannes Gasteiger, Florian Becker et al. · Machine Learning Science and Technology · 2022 · 69 citations · Full text

Transferable Gemnet Potentials, Engineering, Physics +15

Machine-learning driven global optimization of surface adsorbate geometries

Hyunwook Jung, Lena Sauerland, Sina Stocker et al. · npj Computational Materials · 2023 · 56 citations · Full text

Large-scale Global Optimization, Engineering, Machine Learning +20

Size‐Extensive Molecular Machine Learning with Global Representations

Hyunwook Jung, Sina Stocker, Christian Künkel et al. · ChemSystemsChem · 2020 · 43 citations · Full text

Global Ml Models, Engineering, Global Representations +15

Estimating Free Energy Barriers for Heterogeneous Catalytic Reactions with Machine Learning Potentials and Umbrella Integration

Sina Stocker, Hyunwook Jung, Gábor Cśanyi et al. · Journal of Chemical Theory and Computation · 2023 · 34 citations · Full text