相关论文: Equivariant Neural Diffusion for Molecule Generati…

Recent SO(3)-equivariant models embedded a molecule as a set of single atoms fixed in the three-dimensional space, which is analogous to a ball-and-stick view. This perspective provides a concise view of atom arrangements, however, the…

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…

Traditional molecule generation methods often rely on sequence- or graph-based representations, which can limit their expressive power or require complex permutation-equivariant architectures. This paper introduces a novel paradigm for…

Equivariant Graph Neural Networks (GNNs) have significantly advanced the modeling of 3D molecular structure by leveraging group representations. However, their message passing, heavily relying on Clebsch-Gordan tensor product convolutions,…

Permutation invariance is fundamental in molecular point-cloud generation, yet most diffusion models enforce it indirectly via permutation-equivariant networks on an ordered space. We propose to model diffusion directly on the quotient…

Recent advances in fast sampling methods for diffusion models have demonstrated significant potential to accelerate generation on image modalities. We apply these methods to 3-dimensional molecular conformations by building on the recently…

Diffusion models have gained tremendous success in text-to-image generation, yet still lag behind with visual understanding tasks, an area dominated by autoregressive vision-language models. We propose a large-scale and fully end-to-end…

Conventional diffusion models typically relies on a fixed forward process, which implicitly defines complex marginal distributions over latent variables. This can often complicate the reverse process' task in learning generative…

Diffusion generative modeling has become a promising approach for learning robotic manipulation tasks from stochastic human demonstrations. In this paper, we present Diffusion-EDFs, a novel SE(3)-equivariant diffusion-based approach for…

Generating new molecules is fundamental to advancing critical applications such as drug discovery and material synthesis. Flows can generate molecules effectively by inverting the encoding process, however, existing flow models either…

Molecular dynamics (MD) has long been the de facto choice for simulating complex atomistic systems from first principles. Recently deep learning models become a popular way to accelerate MD. Notwithstanding, existing models depend on…

Diffusion-based generative models in SE(3)-invariant space have demonstrated promising performance in molecular conformation generation, but typically require solving stochastic differential equations (SDEs) with thousands of update steps.…

Previously, non-autoregressive models were widely perceived as being superior in generation efficiency but inferior in generation quality due to the difficulties of modeling multiple target modalities. To enhance the multi-modality modeling…

Strong generative models can accurately learn channel distributions. This could save recurring costs for physical measurements of the channel. Moreover, the resulting differentiable channel model supports training neural encoders by…

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…

We consider the conditional generation of 3D drug-like molecules with \textit{explicit control} over molecular properties such as drug-like properties (e.g., Quantitative Estimate of Druglikeness or Synthetic Accessibility score) and…

Molecule generation is a very important practical problem, with uses in drug discovery and material design, and AI methods promise to provide useful solutions. However, existing methods for molecule generation focus either on 2D graph…

Diffusion generative models have emerged as a powerful framework for addressing problems in structural biology and structure-based drug design. These models operate directly on 3D molecular structures. Due to the unfavorable scaling of…

Diffusion models currently achieve state-of-the-art performance for both conditional and unconditional image generation. However, so far, image diffusion models do not support tasks required for 3D understanding, such as view-consistent 3D…

In addressing the challenge of Crystal Structure Prediction (CSP), symmetry-aware deep learning models, particularly diffusion models, have been extensively studied, which treat CSP as a conditional generation task. However, ensuring…