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

Rapid advancements in machine learning (ML) are transforming materials science by significantly speeding up material property calculations. However, the proliferation of ML approaches has made it challenging for scientists to keep up with…

Diffusion-based generative models have reformed generative AI, and also enabled new capabilities in the science domain, e.g., fast generation of 3D structures of molecules. In such tasks, there is often a symmetry in the system, identifying…

We develop a new, efficient, and accurate method to simulate frequency-domain borehole electromagnetic (EM) measurements acquired in the presence of three-dimensional (3D) variations of the anisotropic subsurface conductivity. The method is…

Autoregressive (AR) models have garnered significant attention in image generation for their ability to effectively capture both local and global structures within visual data. However, prevalent AR models predominantly rely on the…

Feed-forward 3D reconstruction models based on Vision Transformers can directly estimate scene geometry and camera poses from a small set of input images, but scaling them to video inputs with hundreds or thousands of frames remains…

It is well known that Drug Design is often a costly process both in terms of time and economic effort. While good Quantitative Structure-Activity Relationship models (QSAR) can help predicting molecular properties without the need to…

As Vision-Language Models (VLMs) become increasingly sophisticated and widely used, it becomes more and more crucial to understand their decision-making process. Traditional explainability methods, designed for classification tasks,…

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 property prediction is a fundamental problem for computer-aided drug discovery and materials science. Quantum-chemical simulations such as density functional theory (DFT) have been widely used for calculating the molecule…

Image Super-Resolution (ISR) has seen significant progress with the introduction of remarkable generative models. However, challenges such as the trade-off issues between fidelity and realism, as well as computational complexity, have also…

Molecular conformation generation, a critical aspect of computational chemistry, involves producing the three-dimensional conformer geometry for a given molecule. Generating molecular conformation via diffusion requires learning to reverse…

Auto-regressive (AR) models have recently made notable progress in image generation, achieving performance comparable to diffusion-based approaches. However, their computational intensity and sequential nature impede on-device deployment,…

n this work, we propose a latent molecular diffusion model that can make the generated 3D molecules rich in diversity and maintain rich geometric features. The model captures the information of the forces and local constraints between atoms…

Recent 3D molecular generation methods primarily use asynchronous auto-regressive or synchronous diffusion models. While auto-regressive models build molecules sequentially, they're limited by a short horizon and a discrepancy between…

Autoregressive (AR) models have been the dominating approach to conditional sequence generation, but are suffering from the issue of high inference latency. Non-autoregressive (NAR) models have been recently proposed to reduce the latency…

We study a fundamental problem in computational chemistry known as molecular conformation generation, trying to predict stable 3D structures from 2D molecular graphs. Existing machine learning approaches usually first predict distances…

Designing molecules with specific properties is a long-lasting research problem and is central to advancing crucial domains such as drug discovery and material science. Recent advances in deep graph generative models treat molecule design…

Autoregressive (AR) models, common in sequence generation, are limited in many biological tasks such as de novo peptide sequencing and protein modeling by their unidirectional nature, failing to capture crucial global bidirectional token…

Implicit neural representations have shown compelling results in offline 3D reconstruction and also recently demonstrated the potential for online SLAM systems. However, applying them to autonomous 3D reconstruction, where a robot is…

In this paper, we propose ZipAR, a training-free, plug-and-play parallel decoding framework for accelerating auto-regressive (AR) visual generation. The motivation stems from the observation that images exhibit local structures, and…