相关论文: Dismai-Bench: Benchmarking and designing generativ…

A wide range of synthesized crystalline inorganic materials exhibit compositional disorder, where multiple atomic species partially occupy the same crystallographic site. As a result, the physical and chemical properties of such materials…

The design of materials with tailored properties is crucial for technological progress. However, most deep generative models focus exclusively on perfectly ordered crystals, neglecting the important class of disordered materials. To address…

Generative machine learning (ML) models hold great promise for accelerating materials discovery through the inverse design of inorganic crystals, enabling an unprecedented exploration of chemical space. Yet, the lack of standardized…

Deep generative models such as Variational Autoencoders (VAEs), Generative Adversarial Networks (GANs), Diffusion Models, and Transformers, have shown great promise in a variety of applications, including image and speech synthesis, natural…

Generative models have become significant assets in the exploration and identification of new materials, enabling the rapid proposal of candidate crystal structures that satisfy target properties. Despite the increasing adoption of diverse…

The ability to rapidly develop materials with desired properties has a transformative impact on a broad range of emerging technologies. In this work, we introduce a new framework based on the diffusion model, a recent generative machine…

Generative adversarial networks (GANs) have proven effective in modeling distributions of high-dimensional data. However, their training instability is a well-known hindrance to convergence, which results in practical challenges in their…

While many unsupervised learning models focus on one family of tasks, either generative or discriminative, we explore the possibility of a unified representation learner: a model which addresses both families of tasks simultaneously. We…

While many unsupervised learning models focus on one family of tasks, either generative or discriminative, we explore the possibility of a unified representation learner: a model which uses a single pre-training stage to address both…

This study delves into the application of Generative Adversarial Networks (GANs) within the context of imbalanced datasets. Our primary aim is to enhance the performance and stability of GANs in such datasets. In pursuit of this objective,…

This work aims at generating 1D interface profiles of granular deposition by a conditional generative adversarial network (cGAN). Our cGAN model employs a U-Net generator and a ResNet discriminator that, in competition with each other,…

Materials discovery is fundamental to advance next-generation technologies as well as for sustainable and circular economy. Beyond computational screening, generative models are efficient at finding materials with desired properties, via…

Generative models trained on internet-scale data are capable of generating novel and realistic texts, images, and videos. A natural next question is whether these models can advance science, for example by generating novel stable materials.…

Generative artificial intelligence offers a promising avenue for materials discovery, yet its advantages over traditional methods remain unclear. In this work, we introduce and benchmark two baseline approaches - random enumeration of…

The design and discovery of new materials is fundamental to advancing scientific and technological innovation. The recent emergence of the materials genome concept holds great promise in revolutionising materials science by enabling the…

Microstructural materials design is one of the most important applications of inverse modeling in materials science. Generally speaking, there are two broad modeling paradigms in scientific applications: forward and inverse. While the…

The discovery of inorganic crystal structures with targeted properties is a significant challenge in materials science. Generative models, especially state-of-the-art diffusion models, offer the promise of modeling complex data…

Perturbative GAN, which replaces convolution layers of existing convolutional GANs (DCGAN, WGAN-GP, BIGGAN, etc.) with perturbation layers that adds a fixed noise mask, is proposed. Compared with the convolu-tional GANs, the number of…

Generative models generate vast numbers of hypothetical materials, necessitating fast, accurate models for property prediction. Graph Neural Networks (GNNs) excel in this domain but face challenges like high training costs, domain…

Understanding and predicting interface diffusion phenomena in materials is crucial for various industrial applications, including semiconductor manufacturing, battery technology, and catalysis. In this study, we propose a novel approach…