相关论文: InertialAR: Autoregressive 3D Molecule Generation …

Graph neural networks (GNNs) have achieved remarkable success in molecular property prediction. However, traditional graph representations struggle to effectively encode the inherent 3D spatial structures of molecules, as molecular…

Diffusion language models hold the promise of fast parallel generation, while autoregressive (AR) models typically excel in quality due to their causal structure aligning naturally with language modeling. This raises a fundamental question:…

Autoregressive and diffusion models drive the recent breakthroughs on text-to-image generation. Despite their huge success of generating high-realistic images, a common shortcoming of these models is their high inference latency -…

Previous representation and generation approaches for the B-rep relied on graph-based representations that disentangle geometric and topological features through decoupled computational pipelines, thereby precluding the application of…

Identification of defects or anomalies in 3D objects is a crucial task to ensure correct functionality. In this work, we combine Bayesian learning with recent developments in quantum and quantum-inspired machine learning, specifically…

Generative models, especially diffusion models (DMs), have achieved promising results for generating feature-rich geometries and advancing foundational science problems such as molecule design. Inspired by the recent huge success of Stable…

Molecule pretraining has quickly become the go-to schema to boost the performance of AI-based drug discovery. Naturally, molecules can be represented as 2D topological graphs or 3D geometric point clouds. Although most existing pertaining…

Accurate molecular property predictions require 3D geometries, which are typically obtained using expensive methods such as density functional theory (DFT). Here, we attempt to obtain molecular geometries by relying solely on machine…

Recent breakthroughs in 3D generation have enabled the synthesis of high-fidelity individual assets. However, generating 3D compositional objects from single images--particularly under occlusions--remains challenging. Existing methods often…

Data-driven machine learning methods have the potential to dramatically accelerate the rate of materials design over conventional human-guided approaches. These methods would help identify or, in the case of generative models, even create…

Molecular conformer generation (MCG) is an important task in cheminformatics and drug discovery. The ability to efficiently generate low-energy 3D structures can avoid expensive quantum mechanical simulations, leading to accelerated virtual…

Machine learning is revolutionizing chemistry. Beyond the value of predictive models accelerating virtual screening, generative AI aims at enabling inverse design, reversing the compound-to-property prediction paradigm into…

In the domain of image generation, latent-based generative models occupy a dominant status; however, these models rely heavily on image tokenizer. To meet modeling requirements, autoregressive models possessing the characteristics of…

3D generative modeling is accelerating as the technology allowing the capture of geometric data is developing. However, the acquired data is often inconsistent, resulting in unregistered meshes or point clouds. Many generative learning…

We introduce DC-AR, a novel masked autoregressive (AR) text-to-image generation framework that delivers superior image generation quality with exceptional computational efficiency. Due to the tokenizers' limitations, prior masked AR models…

Molecular graph generation is a fundamental problem for drug discovery and has been attracting growing attention. The problem is challenging since it requires not only generating chemically valid molecular structures but also optimizing…

Drug discovery is a complex, resource-intensive process requiring significant time and cost to bring new medicines to patients. Many generative models aim to accelerate drug discovery, but few produce synthetically accessible molecules.…

AutoRegressive (AR) models have demonstrated competitive performance in image generation, achieving results comparable to those of diffusion models. However, their token-by-token image generation mechanism remains computationally intensive…

Masked diffusion models (MDMs) have emerged as a promising approach for language modeling, yet they face a performance gap compared to autoregressive models (ARMs) and require more training iterations. In this work, we present the…

3D generative models have shown significant promise in structure-based drug design (SBDD), particularly in discovering ligands tailored to specific target binding sites. Existing algorithms often focus primarily on ligand-target binding,…