Related papers: GenMol: A Drug Discovery Generalist with Discrete …

Structure-based drug design (SBDD), which aims to generate molecules that can bind tightly to the target protein, is an essential problem in drug discovery, and previous approaches have achieved initial success. However, most existing…

Sampling useful three-dimensional molecular structures along with their most favorable conformations is a key challenge in drug discovery. Current state-of-the-art 3D de-novo design flow matching or diffusion-based models are limited to…

Diffusion models have enabled remarkably high-quality medical image generation, yet it is challenging to enforce anatomical constraints in generated images. To this end, we propose a diffusion model-based method that supports…

Significant interests have recently risen in leveraging sequence-based large language models (LLMs) for drug design. However, most current applications of LLMs in drug discovery lack the ability to comprehend three-dimensional (3D)…

In this paper, we propose a novel data augmentation technique called GenMix, which combines generative and mixture approaches to leverage the strengths of both methods. While generative models excel at creating new data patterns, they face…

A wide variety of deep generative models has been developed in the past decade. Yet, these models often struggle with simultaneously addressing three key requirements including: high sample quality, mode coverage, and fast sampling. We call…

Recent advances in generative models, particularly diffusion and auto-regressive models, have revolutionized fields like computer vision and natural language processing. However, their application to structure-based drug design (SBDD)…

Accurately predicting gene expression from histopathology images offers a scalable and non-invasive approach to molecular profiling, with significant implications for precision medicine and computational pathology. However, existing methods…

Predicting stable and metastable structures is central to molecular and materials discovery, but remains limited by the cost of searching high-dimensional energy landscapes. Deep generative models offer efficient structure sampling, yet…

Prior masked modeling motion generation methods predominantly study text-to-motion. We present DiMo, a discrete diffusion-style framework, which extends masked modeling to bidirectional text--motion understanding and generation. Unlike…

Biomedical research increasingly relies on integrating diverse data modalities, including gene expression profiles, medical images, and clinical metadata. While medical images and clinical metadata are routinely collected in clinical…

The vast applications of deep generative models are anchored in three core capabilities -- generating new instances, reconstructing inputs, and learning compact representations -- across various data types, such as discrete text/protein…

Molecular generation and molecular property prediction are both crucial for drug discovery, but they are often developed independently. Inspired by recent studies, which demonstrate that diffusion model, a prominent generative approach, can…

De novo molecular design attempts to search over the chemical space for molecules with the desired property. Recently, deep learning has gained considerable attention as a promising approach to solve the problem. In this paper, we propose…

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…

Molecular generation conditioned on textual descriptions is a fundamental task in computational chemistry and drug discovery. Existing methods often struggle to simultaneously ensure high-quality, diverse generation and fast inference. In…

One of the major applications of generative models for drug Discovery targets the lead-optimization phase. During the optimization of a lead series, it is common to have scaffold constraints imposed on the structure of the molecules…

Diffusion models are primarily trained for image synthesis, yet their denoising trajectories encode rich, spatially aligned visual priors. In this paper, we demonstrate that these priors can be utilized for text-conditioned semantic and…

In semantic segmentation, generalizing a visual system to both seen categories and novel categories at inference time has always been practically valuable yet challenging. To enable such functionality, existing methods mainly rely on either…

Diffusion models are increasingly used as powerful conditional generators, yet real deployments often involve multiple target distributions arising from different tasks, e.g., diverse prompt domains in text-to-image generation, or multiple…