相关论文: Scalable Autoregressive 3D Molecule Generation

This paper presents Diffusion via Autoregressive models (D-AR), a new paradigm recasting the image diffusion process as a vanilla autoregressive procedure in the standard next-token-prediction fashion. We start by designing the tokenizer…

In the past decade, Artificial Intelligence driven drug design and discovery has been a hot research topic, where an important branch is molecule generation by generative models, from GAN-based models and VAE-based models to the latest…

Autoregressive models have achieved remarkable success across various domains, yet their performance in 3D shape generation lags significantly behind that of diffusion models. In this paper, we introduce OctGPT, a novel multiscale…

With the capacity of modeling long-range dependencies in sequential data, transformers have shown remarkable performances in a variety of generative tasks such as image, audio, and text generation. Yet, taming them in generating less…

Recent text-to-scene generation approaches largely reduced the manual efforts required to create 3D scenes. However, their focus is either to generate a scene layout or to generate objects, and few generate both. The generated scene layout…

The design of target-specific molecules such as small molecules, peptides, and antibodies is vital for biological research and drug discovery. Existing generative methods are restricted to single-domain molecules, failing to address…

Recent advances in motion diffusion models have substantially improved the realism of human motion synthesis. However, existing approaches either rely on full-sequence diffusion models with bidirectional generation, which limits temporal…

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…

Autoregressive models have demonstrated remarkable success across various fields, from large language models (LLMs) to large multimodal models (LMMs) and 2D content generation, moving closer to artificial general intelligence (AGI). Despite…

The goal of structure-based drug discovery is to find small molecules that bind to a given target protein. Deep learning has been used to generate drug-like molecules with certain cheminformatic properties, but has not yet been applied to…

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.…

Although machine learning has been successfully used to propose novel molecules that satisfy desired properties, it is still challenging to explore a large chemical space efficiently. In this paper, we present a conditional molecular design…

Finding drug-like compounds with high bioactivity is essential for drug discovery, but the task is complicated by the high cost of chemical synthesis and validation. With their outstanding performance in de novo drug design, deep generative…

How can diffusion models process 3D geometries in a coarse-to-fine manner, akin to our multiscale view of the world? In this paper, we address the question by focusing on a fundamental biochemical problem of generating 3D molecular…

Goal-directed molecular generation requires satisfying heterogeneous constraints such as protein--ligand compatibility and multi-objective drug-like properties, yet existing methods often optimize these constraints in isolation, failing to…

Recently, 3D generative models have shown promising performances in structure-based drug design by learning to generate ligands given target binding sites. However, only modeling the target-ligand distribution can hardly fulfill one of the…

In the real world, a molecule is a 3D geometric structure. Compared to 1D SMILES sequences and 2D molecular graphs, 3D molecules represent the most informative molecular modality. Despite the rapid progress of autoregressive-based language…

Molecules in equilibrium follow a Boltzmann distribution, making the underlying energy landscape a physically grounded modeling objective. However, such landscapes are difficult to learn from data and, once learned, hard to sample from.…

Autoregressive visual generation has garnered increasing attention due to its scalability and compatibility with other modalities compared with diffusion models. Most existing methods construct visual sequences as spatial patches for…

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…