Related papers: Sampling 3D Molecular Conformers with Diffusion Tr…

Tabular data generation has recently attracted a growing interest due to its different application scenarios. However, generating time series of tabular data, where each element of the series depends on the others, remains a largely…

Molecule generation, especially generating 3D molecular geometries from scratch (i.e., 3D \textit{de novo} generation), has become a fundamental task in drug designs. Existing diffusion-based 3D molecule generation methods could suffer from…

We introduce a new graph diffusion model for small molecule generation, DMol, which outperforms the state-of-the-art DiGress model in terms of validity by roughly 1.5% across all benchmarking datasets while reducing the number of diffusion…

We report a series of deep learning models to solve complex forward and inverse design problems in molecular modeling and design. Using both diffusion models inspired by nonequilibrium thermodynamics and attention-based transformer…

Molecular structure elucidation from spectra is a fundamental challenge in molecular science. Conventional approaches rely heavily on expert interpretation and lack scalability, while retrieval-based machine learning approaches remain…

3D molecule generation is crucial for drug discovery and material design. While prior efforts focus on 3D diffusion models for their benefits in modeling continuous 3D conformers, they overlook the advantages of 1D SELFIES-based Language…

Diffusion Transformers (DiTs) have achieved state-of-the-art (SOTA) image generation quality but suffer from high latency and memory inefficiency, making them difficult to deploy on resource-constrained devices. One major efficiency…

Diffusion transformers (DiTs) have emerged as a powerful architecture for high-fidelity image generation, yet the quadratic cost of self-attention poses a major scalability bottleneck. To address this, linear attention mechanisms have been…

Quantum computing is a transformative technology with wide-ranging applications, and efficient quantum circuit generation is crucial for unlocking its full potential. Current diffusion model approaches based on U-Net architectures, while…

Recent advances in Diffusion Probabilistic Models (DPMs) have set new standards in high-quality image synthesis. Yet, controlled generation remains challenging, particularly in sensitive areas such as medical imaging. Medical images feature…

Diffusion models have become a leading approach for high-fidelity medical image synthesis. However, most existing methods for 3D medical image generation rely on convolutional U-Net backbones within latent diffusion frameworks. While…

Pre-trained stable diffusion models (SD) have shown great advances in visual correspondence. In this paper, we investigate the capabilities of Diffusion Transformers (DiTs) for accurate dense correspondence. Distinct from SD, DiTs exhibit a…

The increased model capacity of Diffusion Transformers (DiTs) and the demand for generating higher resolutions of images and videos have led to a significant rise in inference latency, impacting real-time performance adversely. While prior…

In this paper, we uncover the hidden potential of Diffusion Transformers (DiTs) to significantly enhance generative tasks. Through an in-depth analysis of the denoising process, we demonstrate that introducing a single learned scaling…

Molecular conformation generation, a critical aspect of computational chemistry, involves producing the three-dimensional conformer geometry for a given molecule. Generating molecular conformation via diffusion requires learning to reverse…

Molecular generation with diffusion models has emerged as a promising direction for AI-driven drug discovery and materials science. While graph diffusion models have been widely adopted due to the discrete nature of 2D molecular graphs,…

Diffusion models are widely recognized for their ability to generate high-fidelity images. Despite the excellent performance and scalability of the Diffusion Transformer (DiT) architecture, it applies fixed compression across different…

Designing model architectures requires decisions such as selecting operators (e.g., attention, convolution) and configurations (e.g., depth, width). However, evaluating the impact of these decisions on model quality requires costly…

Diffusion-based image compression has recently shown outstanding perceptual fidelity, yet its practicality is hindered by prohibitive sampling overhead and high memory usage. Most existing diffusion codecs employ U-Net architectures, where…

Diffusion Transformers (DiTs) achieve superior image generation quality but suffer from quadratic computational complexity relative to token count. While various token reduction (TR) methods have been proposed to mitigate this cost, they…