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

Autoregressive (AR) modeling has achieved remarkable success in natural language processing by enabling models to generate text with coherence and contextual understanding through next token prediction. Recently, in image generation, VAR…

Molecular property prediction is an important problem in drug discovery and materials science. As geometric structures have been demonstrated necessary for molecular property prediction, 3D information has been combined with various graph…

Existing 1D visual tokenizers for autoregressive (AR) generation largely follow the design principles of language modeling, as they are built directly upon transformers whose priors originate in language, yielding single-hierarchy latent…

Data-driven generation of molecules with desired properties, also known as inverse molecular design (IMD), has attracted significant attention in recent years. Despite the significant progress in the accuracy and diversity of solutions,…

In many domains generating variable length sequences through insertions provides greater flexibility over autoregressive models. However, the action space of insertion models is much larger than that of autoregressive models (ARMs) making…

Autoregressive (AR) video generative models rely on video tokenizers that compress pixels into discrete token sequences. The length of these token sequences is crucial for balancing reconstruction quality against downstream generation…

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,…

Existing vector quantization (VQ) based autoregressive models follow a two-stage generation paradigm that first learns a codebook to encode images as discrete codes, and then completes generation based on the learned codebook. However, they…

Obtaining the desired effect of drugs is highly dependent on their molecular geometries. Thus, the current prevailing paradigm focuses on 3D point-cloud atom representations, utilizing graph neural network (GNN) parametrizations, with…

Reaction prediction is a fundamental problem in computational chemistry. Existing approaches typically generate a chemical reaction by sampling tokens or graph edits sequentially, conditioning on previously generated outputs. These…

This paper presents DetailFlow, a coarse-to-fine 1D autoregressive (AR) image generation method that models images through a novel next-detail prediction strategy. By learning a resolution-aware token sequence supervised with progressively…

We introduce a new framework for molecular graph generation with 3D molecular generative models. Our Synthetic Coordinate Embedding (SyCo) framework maps molecular graphs to Euclidean point clouds via synthetic conformer coordinates and…

General-purpose 3D modeling in chemistry encompasses molecules and materials, requiring both generative and predictive capabilities. However, most existing AI approaches are optimized for a single domain (molecules or materials) and a…

In most existing learning systems, images are typically viewed as 2D pixel arrays. However, in another paradigm gaining popularity, a 2D image is represented as an implicit neural representation (INR) - an MLP that predicts an RGB pixel…

We introduce Hybrid Autoregressive Transformer (HART), an autoregressive (AR) visual generation model capable of directly generating 1024x1024 images, rivaling diffusion models in image generation quality. Existing AR models face…

Modeling the time-dependent evolution of electron density is essential for understanding quantum mechanical behaviors of condensed matter and enabling predictive simulations in spectroscopy, photochemistry, and ultrafast science. Yet, while…

Molecular representation pretraining is critical in various applications for drug and material discovery due to the limited number of labeled molecules, and most existing work focuses on pretraining on 2D molecular graphs. However, the…

Synthetic polymeric materials underpin fundamental technologies in the energy, electronics, consumer goods, and medical sectors, yet their development still suffers from prolonged design timelines. Although polymer informatics tools have…

Real-world perception and interaction are inherently multimodal, encompassing not only language but also vision and speech, which motivates the development of "Omni" MLLMs that support both multimodal inputs and multimodal outputs. While a…

Tumor data synthesis offers a promising solution to the shortage of annotated medical datasets. However, current approaches either limit tumor diversity by using predefined masks or employ computationally expensive two-stage processes with…