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

Recent advances in text-to-motion generation using diffusion and autoregressive models have shown promising results. However, these models often suffer from a trade-off between real-time performance, high fidelity, and motion editability.…

Synthetic polymeric materials underpin fundamental technologies in the energy, electronics, consumer goods, and medical sectors, yet their development still suffers from prolonged design timelines. Although polymer informatics tools have…

Equivariant diffusion models have emerged as the prevailing approach for generating novel crystal materials due to their ability to leverage the physical symmetries of periodic material structures. However, current models do not effectively…

The increased demand for tools that automate the 3D content creation process led to tremendous progress in deep generative models that can generate diverse 3D objects of high fidelity. In this paper, we present PASTA, an autoregressive…

Generative modeling of crystalline materials using diffusion models presents a series of challenges: the data distribution is characterized by inherent symmetries and involves multiple modalities, with some defined on specific manifolds.…

With the recent advances in machine learning for quantum chemistry, it is now possible to predict the chemical properties of compounds and to generate novel molecules. Existing generative models mostly use a string- or graph-based…

Transformer-based autoregressive models offer an efficient alternative to diffusion- and flow-matching-based approaches for generating 3D molecules. One challenge remains: standard transformer architectures require a sequential ordering of…

Automatic layout generation that can synthesize high-quality layouts is an important tool for graphic design in many applications. Though existing methods based on generative models such as Generative Adversarial Networks (GANs) and…

Efficient exploration of the vast chemical space is a fundamental challenge in materials design and discovery, particularly for designing functional inorganic crystalline materials with targeted properties. Diffusion-based generative models…

Crystalline materials are a fundamental component in next-generation technologies, yet modeling their distribution presents unique computational challenges. Of the plausible arrangements of atoms in a periodic lattice only a vanishingly…

Autoregressive models can generate high-quality 3D meshes by sequentially producing vertices and faces, but their token-by-token decoding results in slow inference, limiting practical use in interactive and large-scale applications. We…

Text- or image-to-3D generators and 3D scanners can now produce 3D assets with high-quality shapes and textures. These assets typically consist of a single, fused representation, like an implicit neural field, a Gaussian mixture, or a mesh,…

Amorphous materials are solids that lack long-range atomic order but possess complex short- and medium-range order. Unlike crystalline materials that can be described by unit cells containing few up to hundreds of atoms, amorphous materials…

Recent advances in materials discovery have been driven by structure-based models, particularly those using crystal graphs. While effective for computational datasets, these models are impractical for real-world applications where atomic…

With the rapid advancement of AI technologies, generative models have been increasingly employed in the exploration of novel materials. By integrating traditional computational approaches such as density functional theory (DFT) and…

Efficiently generating energetically stable crystal structures has long been a challenge in material design, primarily due to the immense arrangement of atoms in a crystal lattice. To facilitate the discovery of stable material, we present…

Procedural material graphs are a compact, parameteric, and resolution-independent representation that are a popular choice for material authoring. However, designing procedural materials requires significant expertise and publicly…

Auto-Regressive (AR) models have achieved impressive results in 2D image generation by modeling joint distributions in the grid space. While this approach has been extended to the 3D domain for powerful shape generation, it still has two…

State-of-the-art models for 3D molecular generation are based on significant inductive biases, SE(3), permutation equivariance to respect symmetry and graph message-passing networks to capture local chemistry, yet the generated molecules…

Tackling the task of materials generation, we aim to enhance the previously proposed All-atom Diffusion Transformer (ADiT) by introducing SymADiT, a symmetry-aware variant. To do so, we use a representation of materials based on Wyckoff…