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Bernd Ensing

2 accepted papers

2023

Multi-objective optimization via equivariant deep hypervolume approximation

ICLR 2023poster

Optimizing multiple competing objectives is a common problem across science and industry. The inherent inextricable trade-off between those objectives leads one to the task of exploring their Pareto front. A meaningful quantity for the purpose of the latter is the hypervolume indicator, which is use…

2023

Stochastic Optimal Control for Collective Variable Free Sampling of Molecular Transition Paths

NeurIPS 2023poster

We consider the problem of sampling transition paths between two given metastable states of a molecular system, eg. a folded and unfolded protein or products and reactants of a chemical reaction. Due to the existence of high energy barriers separating the states, these transition paths are unlikely…