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Register a new userCrystalGAN: Learning to Discover Crystallographic Structures with Generative Adversarial Networks
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Asma Nouira
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Our main motivation is to propose an efficient approach to generate novel multi-element stable chemical compounds that can be used in real world applications. This task can be formulated as a combinatorial problem, and it takes many hours of human experts to construct, and to evaluate new data. Unsupervised learning methods such as Generative Adversarial Networks (GANs) can be efficiently used to produce new data. Cross-domain Generative Adversarial Networks were reported to achieve exciting results in image processing applications. However, in the domain of materials science, there is a need to synthesize data with higher order complexity compared to observed samples, and the state-of-the-art cross-domain GANs can not be adapted directly. In this contribution, we propose a novel GAN called CrystalGAN which generates new chemically stable crystallographic structures with increased domain complexity. We introduce an original architecture, we provide the corresponding loss functions, and we show that the CrystalGAN generates very reasonable data. We illustrate the efficiency of the proposed method on a real original problem of novel hydrides discovery that can be further used in development of hydrogen storage materials.
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Solutions to differential equations are of significant scientific and engineering relevance. Recently, there has been a growing interest in solving differential equations with neural networks. This work develops a novel method for solving differential equations with unsupervised neural networks that applies Generative Adversarial Networks (GANs) to emph{learn the loss function} for optimizing the neural network. We present empirical results showing that our method, which we call Differential Equation GAN (DEQGAN), can obtain multiple orders of magnitude lower mean squared errors than an alternative unsupervised neural network method based on (squared) $L_2$, $L_1$, and Huber loss functions. Moreover, we show that DEQGAN achieves solution accuracy that is competitive with traditional numerical methods. Finally, we analyze the stability of our approach and find it to be sensitive to the selection of hyperparameters, which we provide in the appendix. Code available at https://github.com/dylanrandle/denn. Please address any electronic correspondence to [email protected].
In this paper, we present a conditional GAN with two generators and a common discriminator for multiview learning problems where observations have two views, but one of them may be missing for some of the training samples. This is for example the case for multilingual collections where documents are not available in all languages. Some studies tackled this problem by assuming the existence of view generation functions to approximately complete the missing views; for example Machine Translation to translate documents into the missing languages. These functions generally require an external resource to be set and their quality has a direct impact on the performance of the learned multiview classifier over the completed training set. Our proposed approach addresses this problem by jointly learning the missing views and the multiview classifier using a tripartite game with two generators and a discriminator. Each of the generators is associated to one of the views and tries to fool the discriminator by generating the other missing view conditionally on the corresponding observed view. The discriminator then tries to identify if for an observation, one of its views is completed by one of the generators or if both views are completed along with its class. Our results on a subset of Reuters RCV1/RCV2 collections show that the discriminator achieves significant classification performance; and that the generators learn the missing views with high quality without the need of any consequent external resource.
A Triangle Generative Adversarial Network ($Delta$-GAN) is developed for semi-supervised cross-domain joint distribution matching, where the training data consists of samples from each domain, and supervision of domain correspondence is provided by only a few paired samples. $Delta$-GAN consists of four neural networks, two generators and two discriminators. The generators are designed to learn the two-way conditional distributions between the two domains, while the discriminators implicitly define a ternary discriminative function, which is trained to distinguish real data pairs and two kinds of fake data pairs. The generators and discriminators are trained together using adversarial learning. Under mild assumptions, in theory the joint distributions characterized by the two generators concentrate to the data distribution. In experiments, three different kinds of domain pairs are considered, image-label, image-image and image-attribute pairs. Experiments on semi-supervised image classification, image-to-image translation and attribute-based image generation demonstrate the superiority of the proposed approach.
Conditional Generative Adversarial Networks (cGANs) are generative models that can produce data samples ($x$) conditioned on both latent variables ($z$) and known auxiliary information ($c$). We propose the Bidirectional cGAN (BiCoGAN), which effectively disentangles $z$ and $c$ in the generation process and provides an encoder that learns inverse mappings from $x$ to both $z$ and $c$, trained jointly with the generator and the discriminator. We present crucial techniques for training BiCoGANs, which involve an extrinsic factor loss along with an associated dynamically-tuned importance weight. As compared to other encoder-based cGANs, BiCoGANs encode $c$ more accurately, and utilize $z$ and $c$ more effectively and in a more disentangled way to generate samples.
Generative models are undoubtedly a hot topic in Artificial Intelligence, among which the most common type is Generative Adversarial Networks (GANs). These architectures let one synthesise artificial datasets by implicitly modelling the underlying probability distribution of a real-world training dataset. With the introduction of Conditional GANs and their variants, these methods were extended to generating samples conditioned on ancillary information available for each sample within the dataset. From a practical standpoint, however, one might desire to generate data conditioned on partial information. That is, only a subset of the ancillary conditioning variables might be of interest when synthesising data. In this work, we argue that standard Conditional GANs are not suitable for such a task and propose a new Adversarial Network architecture and training strategy to deal with the ensuing problems. Experiments illustrating the value of the proposed approach in digit and face image synthesis under partial conditioning information are presented, showing that the proposed method can effectively outperform the standard approach under these circumstances.
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