相关论文: Periodic Materials Generation using Text-Guided Jo…

Due to the vast chemical space, discovering materials with a specific function is challenging. Chemical formulas are obligated to conform to a set of exacting criteria such as charge neutrality, balanced electronegativity, synthesizability,…

We present a novel method for exemplar-based image translation, called matching interleaved diffusion models (MIDMs). Most existing methods for this task were formulated as GAN-based matching-then-generation framework. However, in this…

Determining whether a candidate crystalline material is thermodynamically stable depends on identifying its true ground-state structure, a central challenge in computational materials science. We introduce CrystalGRW, a diffusion-based…

Two dimensional (2D) materials have emerged as promising functional materials with many applications such as semiconductors and photovoltaics because of their unique optoelectronic properties. While several thousand 2D materials have been…

Density-functional theory with extended Hubbard functionals (DFT+$U$+$V$) provides a robust framework to accurately describe complex materials containing transition-metal or rare-earth elements. It does so by mitigating self-interaction…

Diffusion models, as a novel generative paradigm, have achieved remarkable success in various image generation tasks such as image inpainting, image-to-text translation, and video generation. Graph generation is a crucial computational task…

Diffusion Transformers (DiT) trained with flow matching in a VAE latent space have unified visual generation across images and videos. A natural next step toward a single architecture for both generation (visual synthesis) and understanding…

Artificial Intelligence-Generated Content (AIGC)-content autonomously produced by AI systems without human intervention-has significantly boosted efficiency across various fields. However, AIGC in material science faces challenges in…

3D molecule generation is crucial for drug discovery and material science, requiring models to process complex multi-modalities, including atom types, chemical bonds, and 3D coordinates. A key challenge is integrating these modalities of…

3D asset generation is getting massive amounts of attention, inspired by the recent success of text-guided 2D content creation. Existing text-to-3D methods use pretrained text-to-image diffusion models in an optimization problem or…

Many generative tasks in chemistry and science involve distributions invariant to group symmetries (e.g., permutation and rotation). A common strategy enforces invariance and equivariance through architectural constraints such as…

Despite remarkable progress in autoregressive language models, alternative generative paradigms beyond left-to-right generation are still being actively explored. Discrete diffusion models, with the capacity for parallel generation, have…

Recent 3D generative models have achieved remarkable performance in synthesizing high resolution photorealistic images with view consistency and detailed 3D shapes, but training them for diverse domains is challenging since it requires…

The recent progress of using graph based encoding of crystal structures for high throughput material property prediction has been quite successful. However, using a single modality model prevents us from exploiting the advantages of an…

Multimodal contrastive models have achieved strong performance in text-audio retrieval and zero-shot settings, but improving joint embedding spaces remains an active research area. Less attention has been given to making these systems…

This work introduces the generative fractional diffusion model for protein generation (ProT-GFDM), a novel generative framework that employs fractional stochastic dynamics for protein backbone structure modeling. This approach builds on the…

Recent strides in Text-to-3D techniques have been propelled by distilling knowledge from powerful large text-to-image diffusion models (LDMs). Nonetheless, existing Text-to-3D approaches often grapple with challenges such as…

Existing neural rendering-based text-to-3D-portrait generation methods typically make use of human geometry prior and diffusion models to obtain guidance. However, relying solely on geometry information introduces issues such as the Janus…

Recent advances in generative models have enabled significant progress in tasks such as generating and editing images from text, as well as creating videos from text prompts, and these methods are being applied across various fields.…

Accelerating inverse design of crystalline materials with generative models has significant implications for a range of technologies. Unlike other atomic systems, 3D crystals are invariant to discrete groups of isometries called the space…