544 citations
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10 papers · 1 filter
BuRNN: Buffer Region Neural Network Approach for Polarizable-Embedding Neural Network / Molecular Mechanics Simulations
Bettina Lier, Peter Poliak, Philipp Marquetand +2
Hybrid quantum mechanics/molecular mechanics (QM/MM) simulations have advanced the field of computational chemistry tremendously. However, they require the partitioning of a system…
Graph-guided random forest for gene set selection
Bastian Pfeifer, Hubert Baniecki, Anna Saranti +2
Machine learning methods can detect complex relationships between variables, but usually do not exploit domain knowledge. This is a limitation because in many scientific discipline…
Explaining the decline of US wind output power density
Peter Regner, Katharina Gruber, Sebastian Wehrle +1
US wind power generation has grown significantly over the last decades, in line with the number and average size of operating turbines. However, wind power density has declined, bo…
Nature-based solutions in the urban context: terminology, classification and scoring for urban challenges and ecosystem services
Joana. A. C. Castellar, Lucia . A. Popartan, Josep Pueyo-Ros +6
The concept of Nature-Based Solutions (NBS) has emerged to foster sustainable development by transversally addressing social, economic, and environmental urban challenges. However,…
Computational Performance of Deep Reinforcement Learning to find Nash Equilibria
Christoph Graf, Viktor Zobernig, Johannes Schmidt +1
We test the performance of deep deterministic policy gradient (DDPG), a deep reinforcement learning algorithm, able to handle continuous state and action spaces, to learn Nash equi…
A Review of the State-of-the-Art on Tours for Dynamic Visualization of High-dimensional Data
Stuart Lee, Dianne Cook, Natalia da Silva +4
This article discusses a high-dimensional visualization technique called the tour, which can be used to view data in more than three dimensions. We review the theory and history be…