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

Autoregressive transformers have recently shown impressive image generation quality and efficiency on par with state-of-the-art diffusion models. Unlike diffusion architectures, autoregressive models can naturally incorporate arbitrary…

Materials discovery is decisive for tackling urgent challenges related to energy, the environment, health care and many others. In chemistry, conventional methodologies for innovation usually rely on expensive and incremental strategies to…

Artificial intelligence for scientific discovery has recently generated significant interest within the machine learning and scientific communities, particularly in the domains of chemistry, biology, and material discovery. For these…

Autoregressive transformers have revolutionized high-fidelity image generation. One crucial ingredient lies in the tokenizer, which compresses high-resolution image patches into manageable discrete tokens with a scanning or hierarchical…

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…

Transformers have become methods of choice in many applications thanks to their ability to represent complex interactions between elements. However, extending the Transformer architecture to non-sequential data such as molecules and…

In machine learning and molecular design, there exist two approaches: discriminative and generative. In the discriminative approach dubbed forward design, the goal is to map a set of features/molecules to their respective electronics…

When solving inverse problems in geophysical imaging, deep generative models (DGMs) may be used to enforce the solution to display highly structured spatial patterns which are supported by independent information (e.g. the geological…

Generative models for molecules based on sequential line notation (e.g. SMILES) or graph representation have attracted an increasing interest in the field of structure-based drug design, but they struggle to capture important 3D spatial…

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…

In autoregressive (AR) image generation, visual tokenizers compress images into compact discrete latent tokens, enabling efficient training of downstream autoregressive models for visual generation via next-token prediction. While scaling…

Machine learning (ML) offers considerable promise for the design of new molecules and materials. In real-world applications, the design problem is often domain-specific, and suffers from insufficient data, particularly labeled data, for ML…

Autoregressive models have emerged as a powerful approach for visual generation but suffer from slow inference speed due to their sequential token-by-token prediction process. In this paper, we propose a simple yet effective approach for…

Autoregressive Transformer models have demonstrated impressive performance in video generation, but their sequential token-by-token decoding process poses a major bottleneck, particularly for long videos represented by tens of thousands of…

The integration of deep learning, particularly AI-Generated Content, with high-quality data derived from ab initio calculations has emerged as a promising avenue for transforming the landscape of scientific research. However, the challenge…

Deep generative models have recently achieved superior performance in 3D molecule generation. Most of them first generate atoms and then add chemical bonds based on the generated atoms in a post-processing manner. However, there might be no…

Retrosynthesis plays a crucial role in the fields of organic synthesis and drug development, where the goal is to identify suitable reactants that can yield a target product molecule. Although existing methods have achieved notable success,…

In this work, we first revisit the sampling issues in current autoregressive (AR) image generation models and identify that image tokens, unlike text tokens, exhibit lower information density and non-uniform spatial distribution.…

Recently, Vector Quantized AutoRegressive (VQ-AR) models have shown remarkable results in text-to-image synthesis by equally predicting discrete image tokens from the top left to bottom right in the latent space. Although the simple…

Visual Autoregressive(VAR) models enhance generation quality but face a critical efficiency bottleneck in later stages. In this paper, we present a novel optimization framework for VAR models that fundamentally differs from prior approaches…