相关论文: Scalable Autoregressive 3D Molecule Generation

AI-based molecule generation provides a promising approach to a large area of biomedical sciences and engineering, such as antibody design, hydrolase engineering, or vaccine development. Because the molecules are governed by physical laws,…

We present a cascaded diffusion model based on a part-level implicit 3D representation. Our model achieves state-of-the-art generation quality and also enables part-level shape editing and manipulation without any additional training in…

Auto-Regressive (AR) models have achieved impressive results in 2D image generation by modeling joint distributions in the grid space. While this approach has been extended to the 3D domain for powerful shape generation, it still has two…

Recent 3D large reconstruction models typically employ a two-stage process, including first generate multi-view images by a multi-view diffusion model, and then utilize a feed-forward model to reconstruct images to 3D content.However,…

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…

Generative tasks about molecules, including but not limited to molecule generation, are crucial for drug discovery and material design, and have consistently attracted significant attention. In recent years, diffusion models have emerged as…

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…

De novo molecule design has become a highly active research area, advanced significantly through the use of state-of-the-art generative models. Despite these advances, several fundamental questions remain unanswered as the field…

Deep generative models have been applied with increasing success to the generation of two dimensional molecules as SMILES strings and molecular graphs. In this work we describe for the first time a deep generative model that can generate 3D…

Molecule generation is a challenging open problem in cheminformatics. Currently, deep generative approaches addressing the challenge belong to two broad categories, differing in how molecules are represented. One approach encodes molecular…

While generative models have seen significant adoption across a wide range of data modalities, including 3D data, a consensus on which model is best suited for which task has yet to be reached. Further, conditional information such as text…

Autoregressive models excel in efficiency and plug directly into the transformer ecosystem, delivering robust generalization, predictable scalability, and seamless workflows such as fine-tuning and parallelized training. However, they…

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,…

In the field of computational molecule generation, an essential task in the discovery of new chemical compounds, fragment-based deep generative models are a leading approach, consistently achieving state-of-the-art results in molecular…

Autoregressive models (ARMs) have become the workhorse for sequence generation tasks, since many problems can be modeled as next-token prediction. While there appears to be a natural ordering for text (i.e., left-to-right), for many data…

Classical diffusion models have shown superior generative results. Exploring them in the quantum domain can advance the field of quantum generative learning. This work introduces Quantum Generative Diffusion Model (QGDM) as their simple and…

We introduce a new representation for 3D molecules based on their continuous atomic density fields. Using this representation, we propose a new model based on walk-jump sampling for unconditional 3D molecule generation in the continuous…

We present Symphony, an $E(3)$-equivariant autoregressive generative model for 3D molecular geometries that iteratively builds a molecule from molecular fragments. Existing autoregressive models such as G-SchNet and G-SphereNet for…

Molecular structure generation is a fundamental problem that involves determining the 3D positions of molecules' constituents. It has crucial biological applications, such as molecular docking, protein folding, and molecular design. Recent…

Molecular conformer generation is a fundamental task in computational chemistry. Several machine learning approaches have been developed, but none have outperformed state-of-the-art cheminformatics methods. We propose torsional diffusion, a…