Related papers: FlashMol: High-Quality Molecule Generation in as F…

Flow-based 3D generation models typically require dozens of sampling steps during inference. Though few-step distillation methods, particularly Consistency Models (CMs), have achieved substantial advancements in accelerating 2D diffusion…

Distribution Matching Distillation (DMD) facilitates efficient inference by distilling multi-step diffusion models into few-step variants. Concurrently, Reinforcement Learning (RL) has emerged as a vital tool for aligning generative models…

Generative AI presents chemists with novel ideas for drug design and facilitates the exploration of vast chemical spaces. Diffusion models (DMs), an emerging tool, have recently attracted great attention in drug R\&D. This paper…

Autoregressive models can generate high-quality 3D meshes by sequentially producing vertices and faces, but their token-by-token decoding results in slow inference, limiting practical use in interactive and large-scale applications. We…

We introduce relative and absolute position matching (RAPM), a diffusion distillation method resulting in high quality generation that can be trained efficiently on a single GPU. Recent diffusion distillation research has achieved excellent…

Recent diffusion distillation methods have achieved remarkable progress, enabling high-quality ${\sim}4$-step sampling for large-scale text-conditional image and video diffusion models. However, further reducing the number of sampling steps…

The intensive computational burden of Stable Diffusion (SD) for text-to-image generation poses a significant hurdle for its practical application. To tackle this challenge, recent research focuses on methods to reduce sampling steps, such…

A diffusion model, which is formulated to produce an image using thousands of denoising steps, usually suffers from a slow inference speed. Existing acceleration algorithms simplify the sampling by skipping most steps yet exhibit…

Diffusion and flow models achieve high generative quality but remain computationally expensive due to slow multi-step sampling. Distillation methods accelerate them by training fast student generators, yet most existing objectives lack a…

Diffusion models, as a type of generative model, have achieved impressive results in generating images and videos conditioned on textual conditions. However, the generation process of diffusion models involves denoising dozens of steps to…

The new wave of successful generative models in machine learning has increased the interest in deep learning driven de novo drug design. However, assessing the performance of such generative models is notoriously difficult. Metrics that are…

Sampling from a categorical distribution is mathematically simple, but in large-vocabulary decoding, it often triggers extra memory traffic and extra kernels after the LM head. We present FlashSampling, an exact sampling primitive that…

Generative models of 3D molecular structure play a rapidly growing role in the design and simulation of molecules. Diffusion models currently dominate the space of 3D molecule generation, while autoregressive models have trailed behind. In…

This work introduces a diffusion model for molecule generation in 3D that is equivariant to Euclidean transformations. Our E(3) Equivariant Diffusion Model (EDM) learns to denoise a diffusion process with an equivariant network that jointly…

The task of deducing three-dimensional molecular configurations from their two-dimensional graph representations holds paramount importance in the fields of computational chemistry and pharmaceutical development. The rapid advancement of…

Accurate molecular property prediction (MPP) is a critical step in modern drug development. However, the scarcity of experimental validation data poses a significant challenge to AI-driven research paradigms. Under few-shot learning…

Recent advances in continuous generative models, including multi-step approaches like diffusion and flow-matching (typically requiring 8-1000 sampling steps) and few-step methods such as consistency models (typically 1-8 steps), have…

Fast and accurate generation of molecular conformers is desired for downstream computational chemistry and drug discovery tasks. Currently, training and sampling state-of-the-art diffusion or flow-based models for conformer generation…

Deep generative models have achieved tremendous success in designing novel drug molecules in recent years. A new thread of works have shown the great potential in advancing the specificity and success rate of in silico drug design by…

Recent years have seen significant advancements in 3D generation. While methods like score distillation achieve impressive results, they often require extensive per-scene optimization, which limits their time efficiency. On the other hand,…