11 citations · 30 across the 5 of their papers we have counts for
5 papers
Highly Accurate Real-space Electron Densities with Neural Networks
Lixue Cheng, P. Bernát Szabó, Zeno Schätzle +7
Variational ab-initio methods in quantum chemistry stand out among other methods in providing direct access to the wave function. This allows in principle straightforward extractio…
Doob's Lagrangian: A Sample-Efficient Variational Approach to Transition Path Sampling
Yuanqi Du, Michael Plainer, Rob Brekelmans +5
Rare event sampling in dynamical systems is a fundamental problem arising in the natural sciences, which poses significant computational challenges due to an exponentially large sp…
Artificially intelligent Maxwell's demon for optimal control of open quantum systems
Paolo Andrea Erdman, Robert Czupryniak, Bibek Bhandari +4
Feedback control of open quantum systems is of fundamental importance for practical applications in various contexts, ranging from quantum computation to quantum error correction a…
Learning data efficient coarse-grained molecular dynamics from forces and noise
Aleksander E. P. Durumeric, Yaoyi Chen, Frank Noé +1
Machine-learned coarse-grained (MLCG) molecular dynamics is a promising option for modeling biomolecules. However, MLCG models currently require large amounts of data from referenc…
Efficient mapping of phase diagrams with conditional Boltzmann Generators
Maximilian Schebek, Michele Invernizzi, Frank Noé +1
The accurate prediction of phase diagrams is of central importance for both the fundamental understanding of materials as well as for technological applications in material science…