22 citations · 29 across the 2 of their papers we have counts for
2 papers
physics.chem-ph2024★ 22 cited
Neural Network Potential with Multi-Resolution Approach Enables Accurate Prediction of Reaction Free Energies in Solution
Felix Pultar, Moritz Thuerlemann, Igor Gordiy +2
We present design and implementation of a novel neural network potential (NNP) and its combination with an electrostatic embedding scheme, commonly used within the context of hybri…
physics.chem-ph2023★ 7 cited
Energy-Based Clustering: Fast and Robust Clustering of Data with Known Likelihood Functions
Moritz Thürlemann, Sereina Riniker
Clustering has become an indispensable tool in the presence of increasingly large and complex data sets. Most clustering algorithms depend, either explicitly or implicitly, on the…