GemNet-OC: Developing Graph Neural Networks for Large and Diverse Molecular Simulation Datasets.
Johannes GasteigerMuhammed ShuaibiAnuroop SriramStephan GünnemannZachary W. UlissiC. Lawrence ZitnickAbhishek DasPublished in: Trans. Mach. Learn. Res. (2022)
Keyphrases
- neural network
- molecular dynamics
- graph theory
- three dimensional
- molecular dynamics simulations
- protein function prediction
- structured data
- connected components
- genetic algorithm
- simulation environment
- graph representation
- graph structure
- pattern recognition
- simulation model
- neural nets
- back propagation
- artificial neural networks
- recurrent neural networks
- multilayer perceptron
- graph matching
- weighted graph
- benchmark datasets
- fuzzy logic