相关论文: Diffusion-based Molecule Generation with Informati…

We study a fundamental problem in structure-based drug design -- generating molecules that bind to specific protein binding sites. While we have witnessed the great success of deep generative models in drug design, the existing methods are…

Diffusion Probabilistic Models (DPMs) are powerful generative models that have achieved unparalleled success in a number of generative tasks. In this work, we aim to build inductive biases into the training and sampling of diffusion models…

Synthetic dataset generation in Computer Vision, particularly for industrial applications, is still underexplored. Industrial defect segmentation, for instance, requires highly accurate labels, yet acquiring such data is costly and…

Generating molecular graphs is crucial in drug design and discovery but remains challenging due to the complex interdependencies between nodes and edges. While diffusion models have demonstrated their potentiality in molecular graph design,…

Traditional fluid dynamics simulation pipelines combine numerical solvers with rendering, producing highly realistic results but at considerable computational cost. Diffusion-based generative video models offer a faster alternative, yet…

We present Fractional Diffusion Bridge Models (FDBM), a novel generative diffusion bridge framework driven by an approximation of the rich and non-Markovian fractional Brownian motion (fBM). Real stochastic processes exhibit a degree of…

While the community of 3D point cloud generation has witnessed a big growth in recent years, there still lacks an effective way to enable intuitive user control in the generation process, hence limiting the general utility of such methods.…

Advances in deep generative models shed light on de novo molecule generation with desired properties. However, molecule generation targeted for dual protein targets still faces formidable challenges including protein 3D structure data…

Discriminative classifiers have become a foundational tool in deep learning for medical imaging, excelling at learning separable features of complex data distributions. However, these models often need careful design, augmentation, and…

Diffusion models have achieved remarkable progress on image-to-video (I2V) generation, while their noise-to-data generation process is inherently mismatched with this task, which may lead to suboptimal synthesis quality. In this work, we…

This work presents a forward-only diffusion (FoD) approach for generative modelling. In contrast to traditional diffusion models that rely on a coupled forward-backward diffusion scheme, FoD directly learns data generation through a single…

Although generative models hold promise for discovering molecules with optimized desired properties, they often fail to suggest synthesizable molecules that improve upon the known molecules seen in training. We find that a key limitation is…

The problem of text-guided image generation is a complex task in Computer Vision, with various applications, including creating visually appealing artwork and realistic product images. One popular solution widely used for this task is the…

Most existing cross-modal generative methods based on diffusion models use guidance to provide control over the latent space to enable conditional generation across different modalities. Such methods focus on providing guidance through…

While diffusion models can successfully generate data and make predictions, they are predominantly designed for static images. We propose an approach for efficiently training diffusion models for probabilistic spatiotemporal forecasting,…

We introduce Equivariant Neural Diffusion (END), a novel diffusion model for molecule generation in 3D that is equivariant to Euclidean transformations. Compared to current state-of-the-art equivariant diffusion models, the key innovation…

Molecular conformation generation plays key roles in computational drug design. Recently developed deep learning methods, particularly diffusion models have reached competitive performance over traditional cheminformatical approaches.…

The Gaussian diffusion model, initially designed for image generation, has recently been adapted for 3D point cloud generation. However, these adaptations have not fully considered the intrinsic geometric characteristics of 3D shapes,…

Recent advances in diffusion models have opened new avenues for research into embodied AI agents and robotics. Despite significant achievements in complex robotic locomotion and skills, mobile manipulation-a capability that requires the…

Diffusion probabilistic models have achieved remarkable success in text guided image generation. However, generating 3D shapes is still challenging due to the lack of sufficient data containing 3D models along with their descriptions.…