NMPnet pytorch

NMPnet is a graph neural network architecture for predicting molecular properties. It uses a message-passing approach to learn the molecular graph structure and predict various properties such as solubility, toxicity, and bioactivity. The NMPnet model is implemented in PyTorch, which is a popular open-source machine learning library for building and training deep neural networks. PyTorch provides a flexible and efficient platform for implementing complex models like NMPnet, allowing researchers to experiment with various network architectures and hyperparameters to optimize performance. Additionally, PyTorch provides easy access to powerful GPU acceleration, making it ideal for training large-scale models on massive datasets.