Recent advances in deep learning have accelerated its use in various applications, such as cellular image analysis and molecular discovery. In molecular discovery, a generative adversarial network (GAN), which comprises a discriminator to distinguish generated molecules from existing molecules and a generator to generate new molecules, is one of the premier technologies due to its ability to learn from a large molecular data set efficiently and generate novel molecules that preserve similar properties. However, different pharmaceutical companies may be unwilling or unable to share their local data sets due to the geo-distributed and sensitive nature of molecular data sets, making it impossible to train GANs in a centralized manner. In this paper, we propose a Graph convolutional network in G enerative A dversarial N etworks via Fed erated learning (GraphGANFed) framework, which integrates graph convolutional neural Network (GCN), GAN, and federated learning (FL) as a whole system to generate novel molecules without sharing local data sets. In GraphGANFed, the discriminator is implemented as a GCN to better capture features from molecules represented as molecular graphs, and FL is used to train both the discriminator and generator in a distributive manner to preserve data privacy. Extensive simulations are conducted based on the three benchmark data sets to demonstrate the feasibility and effectiveness of GraphGANFed. The molecules generated by GraphGANFed can achieve high novelty $(\approx 100 )$ and diversity $(\gt 0.9)$ . The simulation results also indicate that 1) a lower complexity discriminator model can better avoid mode collapse for a smaller data set, 2) there is a tradeoff among different evaluation metrics, and 3) having the right dropout ratio of the generator and discriminator can avoid mode collapse.

Seismic full wave inversion (FWI) is a widely used non-linear seismic imaging method used to reconstruct subsurface velocity images, however it is time consuming, has high computational cost and depend heavily on human interaction. Recently, deep learning has accelerated it’s use in several data-driven techniques, however most deep learning techniques suffer from overfitting and stability issues. In this work, we propose an edge computing-based data-driven inversion technique based on supervised deep convolutional neural network to accurately reconstruct the subsurface velocities. Deep learning based data-driven technique depends mostly on bulk data training. In this work, we train our deep convolutional neural network (DCN) (UNet and InversionNet) on the raw seismic data and their corresponding velocity models during the training phase to learn the non-linear mapping between the seismic data and velocity models. The trained network is then used to estimate the velocity models from new input seismic data during the prediction phase. The prediction phase is performed on a resource-constrained edge device such as Raspberry Pi. Raspberry Pi provides real-time and on-device computational power to execute the inference process. In addition, we demonstrate robustness of our models to perform inversion in the presence on noise by performing both noise-aware and no-noise training and feeding the resulting trained models with noise at different signal-to-noise (SNR) ratio values. We make great efforts to achieve very feasible inference times on the Raspberry Pi for both models. Specifically, the inference times per prediction for UNet and InversionNet models on Raspberry Pi were 22 and 4 s respectively whilst inference times for both models on the GPU were 2 and 18 s which are very comparable. Finally, we have designed a user-friendly interactive graphical user interface (GUI) to automate the model execution and inversion process on the Raspberry Pi.

Generative Adversarial Networks (GANs) are deep learning models that learn and generate new samples similar to existing ones. Traditionally, GANs are trained in centralized data centers, raising data privacy concerns due to the need for clients to upload their data. To address this, Federated Learning (FL) integrates with GANs, allowing collaborative training without sharing local data. However, this integration is complex because GANs involve two interdependent models-the generator and the discriminator-while FL typically handles a single model over distributed datasets. In this paper, we propose a novel asynchronous FL framework for GANs, called AsyncFedGAN, designed to efficiently and distributively train both models tailored for molecule generation. AsyncFedGAN addresses the challenges of training interactive models, resolves the straggler issue in synchronous FL, reduces model staleness in asynchronous FL, and lowers client energy consumption. Our extensive simulations for molecular discovery show that AsyncFedGAN achieves convergence with proper settings, outperforms baseline methods, and balances model performance with client energy usage.