MD-GAN is a machine learning-based method that can evolve part of the system at any time step, accelerating the generation of molecular dynamics data. For the accurate prediction of MD-GAN, sufficient information on the dynamics of a part of the system should be included with the training data. Therefore, the selection of the part of the system is important for efficient learning. In a previous study, only one particle (or vector) of each molecule was extracted as part of the system. Therefore, we investigated the effectiveness of adding information from other particles to the learning process. In the experiment of the polyethylene system, when the dynamics of three particles of each molecule were used, the diffusion was successfully predicted using one-third of the time length of the training data, compared to the single-particle input. Surprisingly, the unobserved transition of diffusion in the training data was also predicted using this method.

This work addresses a new problem of learning generative adversarial networks (GANs) from multiple data collections that are each i) owned separately and privately by different clients and ii) drawn from a non-identical distribution that comprises different classes. Given such multi-client and non-iid data as input, we aim to achieve a distribution involving all the classes input data can belong to, while keeping the data decentralized and private in each client storage. Our key contribution to this end is a new decentralized approach for learning GANs from non-iid data called Forgiver-First Update (F2U), which a) asks clients to train an individual discriminator with their own data and b) updates a generator to fool the most `forgiving' discriminators who deem generated samples as the most real. Our theoretical analysis proves that this updating strategy indeed allows the decentralized GAN to learn a generator's distribution with all the input classes as its global optimum based on f-divergence minimization. Moreover, we propose a relaxed version of F2U called Forgiver-First Aggregation (F2A), which adaptively aggregates the discriminators while emphasizing forgiving ones to perform well in practice. Our empirical evaluations with image generation tasks demonstrated the effectiveness of our approach over state-of-the-art decentralized learning methods.

A recent technical breakthrough in the domain of machine learning is the discovery and the multiple applications of Generative Adversarial Networks (GANs). Those generative models are computationally demanding, as a GAN is composed of two deep neural networks, and because it trains on large datasets. A GAN is generally trained on a single server. In this paper, we address the problem of distributing GANs so that they are able to train over datasets that are spread on multiple workers. MD-GAN is exposed as the first solution for this problem: we propose a novel learning procedure for GANs so that they fit this distributed setup. We then compare the performance of MD-GAN to an adapted version of Federated Learning to GANs, using the MNIST and CIFAR10 datasets. MD-GAN exhibits a reduction by a factor of two of the learning complexity on each worker node, while providing better performances than federated learning on both datasets. We finally discuss the practical implications of distributing GANs.

Generative Adversarial Networks have surprising ability for generating sharp and realistic images, though they are known to suffer from the so-called mode collapse problem. In this paper, we propose a new GAN variant called Mixture Density GAN that while being capable of generating high-quality images, overcomes this problem by encouraging the Discriminator to form clusters in its embedding space, which in turn leads the Generator to exploit these and discover different modes in the data. This is achieved by positioning Gaussian density functions in the corners of a simplex, using the resulting Gaussian mixture as a likelihood function over discriminator embeddings, and formulating an objective function for GAN training that is based on these likelihoods. We show that the optimum of our training objective is attained if and only if the generated and the real distribution match exactly. We further support our theoretical results with empirical evaluations on one synthetic and several real image datasets (CIFAR-10, CelebA, MNIST, and FashionMNIST). We demonstrate empirically (1) the quality of the generated images in Mixture Density GAN and their strong similarity to real images, as measured by the Fr\'echet Inception Distance (FID), which compares very favourably with state-of-the-art methods, and (2) the ability to avoid mode collapse and discover all data modes.