相关论文: Materium: An Autoregressive Approach for Material …

Diffusion models promise to accelerate material design by directly generating novel structures with desired properties, but existing approaches typically require expensive and substantial labeled data ($>$10,000) and lack adaptability. Here…

In the field of computer vision, unsupervised learning for 2D object generation has advanced rapidly in the past few years. However, 3D object generation has not garnered the same attention or success as its predecessor. To facilitate novel…

We present LTM3D, a Latent Token space Modeling framework for conditional 3D shape generation that integrates the strengths of diffusion and auto-regressive (AR) models. While diffusion-based methods effectively model continuous latent…

Materials play a critical role in various technological applications. Identifying and enumerating stable compounds, those near the convex hull, is therefore essential. Despite recent progress, generative models either have a relatively low…

We present a materials generation framework that couples a symmetry-conditioned variational autoencoder (CVAE) with a differentiable SO(3) power spectrum objective to steer candidates toward a specified local environment under the…

Generative models for crystalline materials often rely on equivariant graph neural networks, which capture geometric structure well but are costly to train and slow to sample. We present Crystalite, a lightweight diffusion Transformer for…

Auto-regressive models have achieved impressive results in 2D image generation by modeling joint distributions in grid space. In this paper, we extend auto-regressive models to 3D domains, and seek a stronger ability of 3D shape generation…

Transformer-based autoregressive models have emerged as a unifying paradigm across modalities such as text and images, but their extension to 3D molecule generation remains underexplored. The gap stems from two fundamental challenges: (1)…

Mechanical metamaterial is a synthetic material that can possess extraordinary physical characteristics, such as abnormal elasticity, stiffness, and stability, by carefully designing its internal structure. To make metamaterials contain…

Amorphous (disordered) materials are solids that have shown great potential in various domains, including energy storage, thermal management, and advanced materials. Unlike crystalline materials that can be described by unit cells…

The design of crystal materials plays a critical role in areas such as new energy development, biomedical engineering, and semiconductors. Recent advances in data-driven methods have enabled the generation of diverse crystal structures.…

Autoregressive and diffusion models drive the recent breakthroughs on text-to-image generation. Despite their huge success of generating high-realistic images, a common shortcoming of these models is their high inference latency -…

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.…

This paper presents a novel framework for modeling and conditional generation of 3D articulated objects. Troubled by flexibility-quality tradeoffs, existing methods are often limited to using predefined structures or retrieving shapes from…

Many 3D generative models rely on variational autoencoders (VAEs) to learn compact shape representations. However, existing methods encode all shapes into a fixed-size token, disregarding the inherent variations in scale and complexity…

Generative machine learning models can use data generated by scientific modeling to create large quantities of novel material structures. Here, we assess how one state-of-the-art generative model, the physics-guided crystal generation model…

Material discovery is a critical area of research with the potential to revolutionize various fields, including carbon capture, renewable energy, and electronics. However, the immense scale of the chemical space makes it challenging to…

Properties of crystalline materials are closely linked to microstructure arising from the spatial arrangement, orientation, and phase of nanocrystals. Rapid characterization of crystalline microstructure can accelerate the identification of…

The ability to generate 3D multiphase microstructures on-demand with targeted attributes can greatly accelerate the design of advanced materials. Here, we present a conditional latent diffusion model (LDM) framework that rapidly synthesizes…

Fast and accurate 3D shape generation from point clouds is essential for applications in robotics, AR/VR, and digital content creation. We introduce ConTiCoM-3D, a continuous-time consistency model that synthesizes 3D shapes directly in…