skip to main content
US FlagAn official website of the United States government
dot gov icon
Official websites use .gov
A .gov website belongs to an official government organization in the United States.
https lock icon
Secure .gov websites use HTTPS
A lock ( lock ) or https:// means you've safely connected to the .gov website. Share sensitive information only on official, secure websites.


Title: Generative adversarial networks and diffusion models in material discovery
Diffusion Models outperform Generative Adversarial Networks (GANs) and Wasserstein GANs in material discovery.  more » « less
Award ID(s):
1651668
PAR ID:
10500963
Author(s) / Creator(s):
; ; ;  ; ;
Publisher / Repository:
Digital Discovery
Date Published:
Journal Name:
Digital Discovery
Volume:
3
Issue:
1
ISSN:
2635-098X
Page Range / eLocation ID:
62 to 80
Format(s):
Medium: X
Sponsoring Org:
National Science Foundation
More Like this
  1. Abstract Generative adversarial networks (GAN) have witnessed tremendous growth in recent years, demonstrating wide applicability in many domains. However, GANs remain notoriously difficult for people to interpret, particularly for modern GANs capable of generating photo‐realistic imagery. In this work we contribute a visual analytics approach for GAN interpretability, where we focus on the analysis and visualization of GAN disentanglement. Disentanglement is concerned with the ability to control content produced by a GAN along a small number of distinct, yet semantic, factors of variation. The goal of our approach is to shed insight on GAN disentanglement, above and beyond coarse summaries, instead permitting a deeper analysis of the data distribution modeled by a GAN. Our visualization allows one to assess a single factor of variation in terms of groupings and trends in the data distribution, where our analysis seeks to relate the learned representation space of GANs with attribute‐based semantic scoring of images produced by GANs. Through use‐cases, we show that our visualization is effective in assessing disentanglement, allowing one to quickly recognize a factor of variation and its overall quality. In addition, we show how our approach can highlight potential dataset biases learned by GANs. 
    more » « less
  2. null (Ed.)
    Applications of Generative Machine Learning techniques such as Generative Adversarial Networks (GANs) are used to generate new instances of images, music, text, and videos. While GANs have now become commonplace on social media, a part of children’s lives, and have considerable ethical implications, existing K-12 AI education curricula do not include generative AI. We present a new module, “What are GANs?”, that teaches middle school students how GANs work and how they can create media using GANs. We developed an online, team-based game to simulate how GANs work. Students also interacted with up to four web tools that apply GANs to generate media. This module was piloted with 72 middle school students in a series of online workshops. We provide insight into student usage, understanding, and attitudes towards this lesson. Finally, we give suggestions for integrating this lesson into AI education curricula. 
    more » « less
  3. Abstract MotivationThe application of machine learning approaches in phylogenetics has been impeded by the vast model space associated with inference. Supervised machine learning approaches require data from across this space to train models. Because of this, previous approaches have typically been limited to inferring relationships among unrooted quartets of taxa, where there are only three possible topologies. Here, we explore the potential of generative adversarial networks (GANs) to address this limitation. GANs consist of a generator and a discriminator: at each step, the generator aims to create data that is similar to real data, while the discriminator attempts to distinguish generated and real data. By using an evolutionary model as the generator, we use GANs to make evolutionary inferences. Since a new model can be considered at each iteration, heuristic searches of complex model spaces are possible. Thus, GANs offer a potential solution to the challenges of applying machine learning in phylogenetics. ResultsWe developed phyloGAN, a GAN that infers phylogenetic relationships among species. phyloGAN takes as input a concatenated alignment, or a set of gene alignments, and infers a phylogenetic tree either considering or ignoring gene tree heterogeneity. We explored the performance of phyloGAN for up to 15 taxa in the concatenation case and 6 taxa when considering gene tree heterogeneity. Error rates are relatively low in these simple cases. However, run times are slow and performance metrics suggest issues during training. Future work should explore novel architectures that may result in more stable and efficient GANs for phylogenetics. Availability and implementationphyloGAN is available on github: https://github.com/meganlsmith/phyloGAN/. 
    more » « less
  4. Generative Adversarial Networks (GANs), though powerful, is hard to train. Sev- eral recent works (Brock et al., 2016; Miyato et al., 2018) suggest that controlling the spectra of weight matrices in the discriminator can significantly improve the training of GANs. Motivated by their discovery, we propose a new framework for training GANs, which allows more flexible spectrum control (e.g., making the weight matrices of the discriminator have slow singular value decays). Specifically, we propose a new reparameterization approach for the weight matrices of the discriminator in GANs, which allows us to directly manipulate the spectra of the weight matrices through various regularizers and constraints, without intensively computing singular value decompositions. Theoretically, we further show that the spectrum control improves the generalization ability of GANs. Our experiments on CIFAR-10, STL-10, and ImgaeNet datasets confirm that compared to other methods, our proposed method is capable of generating images with competitive quality by utilizing spectral normalization and encouraging the slow singular value decay. 
    more » « less
  5. Krause, Andreas; Brunskill, Emma_Patricia; Cho, Kyunghyun; Engelhardt, Barbara_Elizabeth; Sabato, Sivan; Scarlett, Jonathan (Ed.)
    Real-world data can be multimodal distributed, e.g., data describing the opinion divergence in a community, the interspike interval distribution of neurons, and the oscillators' natural frequencies. Generating multimodal distributed real-world data has become a challenge to existing generative adversarial networks (GANs). For example, it is often observed that Neural SDEs have only demonstrated successful performance mainly in generating unimodal time series datasets. In this paper, we propose a novel time series generator, named directed chain GANs (DC-GANs), which inserts a time series dataset (called a neighborhood process of the directed chain or input) into the drift and diffusion coefficients of the directed chain SDEs with distributional constraints. DC-GANs can generate new time series of the same distribution as the neighborhood process, and the neighborhood process will provide the key step in learning and generating multimodal distributed time series. The proposed DC-GANs are examined on four datasets, including two stochastic models from social sciences and computational neuroscience, and two real-world datasets on stock prices and energy consumption. To our best knowledge, DC-GANs are the first work that can generate multimodal time series data and consistently outperforms state-of-the-art benchmarks with respect to measures of distribution, data similarity, and predictive ability. 
    more » « less