NeurIPS 2023 论文列表

Conference on Neural Information Processing Systems

录用类型

3,584篇论文

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  • Oral
    772.1%
  • Spotlight
    40011.2%
  • Poster
    3,10786.7%

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ARTIC3D: Learning Robust Articulated 3D Shapes from Noisy Web Image Collections

Chun-Han Yao, Amit Raj, Wei-Chih Hung, Michael Rubinstein, Yuanzhen Li, Ming-Hsuan Yang, Varun Jampani

展开摘要

Estimating 3D articulated shapes like animal bodies from monocular images is inherently challenging due to the ambiguities of camera viewpoint, pose, texture, lighting, etc. We propose ARTIC3D, a self-supervised framework to reconstruct per-instance 3D shapes from a sparse image collection in-the-wild. Specifically, ARTIC3D is built upon a skeleton-based surface representation and is further guided by 2D diffusion priors from Stable Diffusion. First, we enhance the input images with occlusions/truncation via 2D diffusion to obtain cleaner mask estimates and semantic features. Second, we perform diffusion-guided 3D optimization to estimate shape and texture that are of high-fidelity and faithful to input images. We also propose a novel technique to calculate more stable image-level gradients via diffusion models compared to existing alternatives. Finally, we produce realistic animations by fine-tuning the rendered shape and texture under rigid part transformations. Extensive evaluations on multiple existing datasets as well as newly introduced noisy web image collections with occlusions and truncation demonstrate that ARTIC3D outputs are more robust to noisy images, higher quality in terms of shape and texture details, and more realistic when animated.

Poster
PHOTOSWAP: Personalized Subject Swapping in Images

Jing Gu, Yilin Wang, Nanxuan Zhao, Tsu-Jui Fu, Wei Xiong, Qing Liu, Zhifei Zhang, He Zhang, Jianming Zhang, HyunJoon Jung, Xin Eric Wang

展开摘要

In an era where images and visual content dominate our digital landscape, the ability to manipulate and personalize these images has become a necessity. Envision seamlessly substituting a tabby cat lounging on a sunlit window sill in a photograph with your own playful puppy, all while preserving the original charm and composition of the image. We present \emph{Photoswap}, a novel approach that enables this immersive image editing experience through personalized subject swapping in existing images. \emph{Photoswap} first learns the visual concept of the subject from reference images and then swaps it into the target image using pre-trained diffusion models in a training-free manner. We establish that a well-conceptualized visual subject can be seamlessly transferred to any image with appropriate self-attention and cross-attention manipulation, maintaining the pose of the swapped subject and the overall coherence of the image. Comprehensive experiments underscore the efficacy and controllability of \emph{Photoswap} in personalized subject swapping. Furthermore, \emph{Photoswap} significantly outperforms baseline methods in human ratings across subject swapping, background preservation, and overall quality, revealing its vast application potential, from entertainment to professional editing.

Poster
Diffusion Self-Guidance for Controllable Image Generation

Dave Epstein, Allan Jabri, Ben Poole, Alexei A. Efros, Aleksander Holynski

展开摘要

Large-scale generative models are capable of producing high-quality images from detailed prompts. However, many aspects of an image are difficult or impossible to convey through text. We introduce self-guidance, a method that provides precise control over properties of the generated image by guiding the internal representations of diffusion models. We demonstrate that the size, location, and appearance of objects can be extracted from these representations, and show how to use them to steer the sampling process. Self-guidance operates similarly to standard classifier guidance, but uses signals present in the pretrained model itself, requiring no additional models or training. We demonstrate the flexibility and effectiveness of self-guided generation through a wide range of challenging image manipulations, such as modifying the position or size of a single object (keeping the rest of the image unchanged), merging the appearance of objects in one image with the layout of another, composing objects from multiple images into one, and more. We also propose a new method for reconstruction using self-guidance, which allows extending our approach to editing real images.

Poster
Holistic Evaluation of Text-to-Image Models

Tony Lee, Michihiro Yasunaga, Chenlin Meng, Yifan Mai, Joon Sung Park, Agrim Gupta, Yunzhi Zhang, Deepak Narayanan, Hannah Benita Teufel, Marco Bellagente, Minguk Kang, Taesung Park, Jure Leskovec, Jun-Yan Zhu, Li Fei-Fei, Jiajun Wu, Stefano Ermon, Percy Liang

展开摘要

The stunning qualitative improvement of text-to-image models has led to their widespread attention and adoption. However, we lack a comprehensive quantitative understanding of their capabilities and risks. To fill this gap, we introduce a new benchmark, Holistic Evaluation of Text-to-Image Models (HEIM). Whereas previous evaluations focus mostly on image-text alignment and image quality, we identify 12 aspects, including text-image alignment, image quality, aesthetics, originality, reasoning, knowledge, bias, toxicity, fairness, robustness, multilinguality, and efficiency. We curate 62 scenarios encompassing these aspects and evaluate 26 state-of-the-art text-to-image models on this benchmark. Our results reveal that no single model excels in all aspects, with different models demonstrating different strengths. We release the generated images and human evaluation results for full transparency at https://crfm.stanford.edu/heim/latest and the code at https://github.com/stanford-crfm/helm, which is integrated with the HELM codebase

Spotlight
Stable Bias: Evaluating Societal Representations in Diffusion Models

展开摘要

As machine learning-enabled Text-to-Image (TTI) systems are becoming increasingly prevalent and seeing growing adoption as commercial services, characterizing the social biases they exhibit is a necessary first step to lowering their risk of discriminatory outcomes. This evaluation, however, is made more difficult by the synthetic nature of these systems’ outputs: common definitions of diversity are grounded in social categories of people living in the world, whereas the artificial depictions of fictive humans created by these systems have no inherent gender or ethnicity. To address this need, we propose a new method for exploring the social biases in TTI systems. Our approach relies on characterizing the variation in generated images triggered by enumerating gender and ethnicity markers in the prompts, and comparing it to the variation engendered by spanning different professions. This allows us to (1) identify specific bias trends, (2) provide targeted scores to directly compare models in terms of diversity and representation, and (3) jointly model interdependent social variables to support a multidimensional analysis. We leverage this method to analyze images generated by 3 popular TTI systems (Dall·E 2 , Stable Diffusion v 1.4 and 2) and find that while all of their outputs show correlations with US labor demographics, they also consistently under-represent marginalized identities to different extents. We also release the datasets and low-code interactive bias exploration platforms developed for this work, as well as the necessary tools to similarly evaluate additional TTI systems.

Spotlight
Multi-resolution Spectral Coherence for Graph Generation with Score-based Diffusion

Hyuna Cho, Minjae Jeong, Sooyeon Jeon, Sungsoo Ahn, Won Hwa Kim

展开摘要

Successful graph generation depends on the accurate estimation of the joint distribution of graph components such as nodes and edges from training data. While recent deep neural networks have demonstrated sampling of realistic graphs together with diffusion models, however, they still suffer from oversmoothing problems which are inherited from conventional graph convolution and thus high-frequency characteristics of nodes and edges become intractable. To overcome such issues and generate graphs with high fidelity, this paper introduces a novel approach that captures the dependency between nodes and edges at multiple resolutions in the spectral space. By modeling the joint distribution of node and edge signals in a shared graph wavelet space, together with a score-based diffusion model, we propose a Wavelet Graph Diffusion Model (Wave-GD) which lets us sample synthetic graphs with real-like frequency characteristics of nodes and edges. Experimental results on four representative benchmark datasets validate the superiority of the Wave-GD over existing approaches, highlighting its potential for a wide range of applications that involve graph data.

Poster
Alleviating the Semantic Gap for Generalized fMRI-to-Image Reconstruction

Tao Fang, Qian Zheng, Gang Pan

展开摘要

Although existing fMRI-to-image reconstruction methods could predict high-quality images, they do not explicitly consider the semantic gap between training and testing data, resulting in reconstruction with unstable and uncertain semantics. This paper addresses the problem of generalized fMRI-to-image reconstruction by explicitly alleviates the semantic gap. Specifically, we leverage the pre-trained CLIP model to map the training data to a compact feature representation, which essentially extends the sparse semantics of training data to dense ones, thus alleviating the semantic gap of the instances nearby known concepts (i.e., inside the training super-classes). Inspired by the robust low-level representation in fMRI data, which could help alleviate the semantic gap for instances that far from the known concepts (i.e., outside the training super-classes), we leverage structural information as a general cue to guide image reconstruction. Further, we quantify the semantic uncertainty based on probability density estimation and achieve Generalized fMRI-to-image reconstruction by adaptively integrating Expanded Semantics and Structural information (GESS) within a diffusion process. Experimental results demonstrate that the proposed GESS model outperforms state-of-the-art methods, and we propose a generalized scenario split strategy to evaluate the advantage of GESS in closing the semantic gap.

Spotlight
Monitor-Guided Decoding of Code LMs with Static Analysis of Repository Context

Lakshya Agrawal, Aditya Kanade, Navin Goyal, Shuvendu K Lahiri, Sriram Rajamani

展开摘要

Language models of code (LMs) work well when the surrounding code provides sufficient context. This is not true when it becomes necessary to use types, functionality or APIs defined elsewhere in the repository or a linked library, especially those not seen during training. LMs suffer from limited awareness of such global context and end up hallucinating. Integrated development environments (IDEs) assist developers in understanding repository context using static analysis. We extend this assistance, enjoyed by developers, to LMs. We propose monitor-guided decoding (MGD) where a monitor uses static analysis to guide the decoding. We construct a repository-level dataset PragmaticCode for method-completion in Java and evaluate MGD on it. On models of varying parameter scale, by monitoring for type-consistent object dereferences, MGD consistently improves compilation rates and agreement with ground truth. Further, LMs with fewer parameters, when augmented with MGD, can outperform larger LMs. With MGD, SantaCoder-1.1B achieves better compilation rate and next-identifier match than the much larger text-davinci-003 model. We also conduct a generalizability study to evaluate the ability of MGD to generalize to multiple programming languages (Java, C# and Rust), coding scenarios (e.g., correct number of arguments to method calls), and to enforce richer semantic constraints (e.g., stateful API protocols). Our data and implementation are available at https://github.com/microsoft/monitors4codegen.

Poster
Are These the Same Apple? Comparing Images Based on Object Intrinsics

Klemen Kotar, Stephen Tian, Hong-Xing Yu, Daniel LK Yamins, Jiajun Wu

展开摘要

The human visual system can effortlessly recognize an object under different extrinsic factors such as lighting, object poses, and background, yet current computer vision systems often struggle with these variations. An important step to understanding and improving artificial vision systems is to measure image similarity purely based on intrinsic object properties that define object identity. This problem has been studied in the computer vision literature as re-identification, though mostly restricted to specific object categories such as people and cars. We propose to extend it to general object categories, exploring an image similarity metric based on object intrinsics. To benchmark such measurements, we collect the Common paired objects Under differenT Extrinsics (CUTE) dataset of 18, 000 images of 180 objects under different extrinsic factors such as lighting, poses, and imaging conditions. While existing methods such as LPIPS and CLIP scores do not measure object intrinsics well, we find that combining deep features learned from contrastive self-supervised learning with foreground filtering is a simple yet effective approach to approximating the similarity. We conduct an extensive survey of pre-trained features and foreground extraction methods to arrive at a strong baseline that best measures intrinsic object-centric image similarity among current methods. Finally, we demonstrate that our approach can aid in downstream applications such as acting as an analog for human subjects and improving generalizable re-identification. Please see our project website at https://s-tian.github.io/projects/cute/ for visualizations of the data and demos of our metric.

Poster
ProlificDreamer: High-Fidelity and Diverse Text-to-3D Generation with Variational Score Distillation

Zhengyi Wang, Cheng Lu, Yikai Wang, Fan Bao, Chongxuan Li, Hang Su, Jun Zhu

展开摘要

Score distillation sampling (SDS) has shown great promise in text-to-3D generation by distilling pretrained large-scale text-to-image diffusion models, but suffers from over-saturation, over-smoothing, and low-diversity problems. In this work, we propose to model the 3D parameter as a random variable instead of a constant as in SDS and present *variational score distillation* (VSD), a principled particle-based variational framework to explain and address the aforementioned issues in text-to-3D generation. We show that SDS is a special case of VSD and leads to poor samples with both small and large CFG weights. In comparison, VSD works well with various CFG weights as ancestral sampling from diffusion models and simultaneously improves the diversity and sample quality with a common CFG weight (i.e., 7.5). We further present various improvements in the design space for text-to-3D such as distillation time schedule and density initialization, which are orthogonal to the distillation algorithm yet not well explored. Our overall approach, dubbed *ProlificDreamer*, can generate high rendering resolution (i.e., 512$\times$512) and high-fidelity NeRF with rich structure and complex effects (e.g., smoke and drops). Further, initialized from NeRF, meshes fine-tuned by VSD are meticulously detailed and photo-realistic.

Spotlight
CorresNeRF: Image Correspondence Priors for Neural Radiance Fields

Yixing Lao, Xiaogang Xu, zhipeng cai, Xihui Liu, Hengshuang Zhao

展开摘要

Neural Radiance Fields (NeRFs) have achieved impressive results in novel view synthesis and surface reconstruction tasks. However, their performance suffers under challenging scenarios with sparse input views. We present CorresNeRF, a novel method that leverages image correspondence priors computed by off-the-shelf methods to supervise NeRF training. We design adaptive processes for augmentation and filtering to generate dense and high-quality correspondences. The correspondences are then used to regularize NeRF training via the correspondence pixel reprojection and depth loss terms. We evaluate our methods on novel view synthesis and surface reconstruction tasks with density-based and SDF-based NeRF models on different datasets. Our method outperforms previous methods in both photometric and geometric metrics. We show that this simple yet effective technique of using correspondence priors can be applied as a plug-and-play module across different NeRF variants. The project page is at https://yxlao.github.io/corres-nerf/.

Poster
FGPrompt: Fine-grained Goal Prompting for Image-goal Navigation

Xinyu Sun, Peihao Chen, Jugang Fan, Jian Chen, Thomas H. Li, Mingkui Tan

展开摘要

Learning to navigate to an image-specified goal is an important but challenging task for autonomous systems like household robots. The agent is required to well understand and reason the location of the navigation goal from a picture shot in the goal position. Existing methods try to solve this problem by learning a navigation policy, which captures semantic features of the goal image and observation image independently and lastly fuses them for predicting a sequence of navigation actions. However, these methods suffer from two major limitations. 1) They may miss detailed information in the goal image, and thus fail to reason the goal location. 2) More critically, it is hard to focus on the goal-relevant regions in the observation image, because they attempt to understand observation without goal conditioning. In this paper, we aim to overcome these limitations by designing a Fine-grained Goal Prompting (\sexyname) method for image-goal navigation. In particular, we leverage fine-grained and high-resolution feature maps in the goal image as prompts to perform conditioned embedding, which preserves detailed information in the goal image and guides the observation encoder to pay attention to goal-relevant regions. Compared with existing methods on the image-goal navigation benchmark, our method brings significant performance improvement on 3 benchmark datasets (\textit{i.e.,} Gibson, MP3D, and HM3D). Especially on Gibson, we surpass the state-of-the-art success rate by 8\% with only 1/50 model size.

Poster
Analyzing the Sample Complexity of Self-Supervised Image Reconstruction Methods

Tobit Klug, Dogukan Atik, Reinhard Heckel

展开摘要

Supervised training of deep neural networks on pairs of clean image and noisy measurement achieves state-of-the-art performance for many image reconstruction tasks, but such training pairs are difficult to collect. Self-supervised methods enable training based on noisy measurements only, without clean images. In this work, we investigate the cost of self-supervised training in terms of sample complexity for a class of self-supervised methods that enable the computation of unbiased estimates of gradients of the supervised loss, including noise2noise methods. We analytically show that a model trained with such self-supervised training is as good as the same model trained in a supervised fashion, but self-supervised training requires more examples than supervised training. We then study self-supervised denoising and accelerated MRI empirically and characterize the cost of self-supervised training in terms of the number of additional samples required, and find that the performance gap between self-supervised and supervised training vanishes as a function of the training examples, at a problem-dependent rate, as predicted by our theory.

Poster
Beyond Pretrained Features: Noisy Image Modeling Provides Adversarial Defense

Zunzhi You, Daochang Liu, Bohyung Han, Chang Xu

展开摘要

Recent advancements in masked image modeling (MIM) have made it a prevailing framework for self-supervised visual representation learning. The MIM pretrained models, like most deep neural network methods, remain vulnerable to adversarial attacks, limiting their practical application, and this issue has received little research attention. In this paper, we investigate how this powerful self-supervised learning paradigm can provide adversarial robustness to downstream classifiers. During the exploration, we find that noisy image modeling (NIM), a simple variant of MIM that adopts denoising as the pre-text task, reconstructs noisy images surprisingly well despite severe corruption. Motivated by this observation, we propose an adversarial defense method, referred to as De^3, by exploiting the pretrained decoder for denoising. Through De^3, NIM is able to enhance adversarial robustness beyond providing pretrained features. Furthermore, we incorporate a simple modification, sampling the noise scale hyperparameter from random distributions, and enable the defense to achieve a better and tunable trade-off between accuracy and robustness. Experimental results demonstrate that, in terms of adversarial robustness, NIM is superior to MIM thanks to its effective denoising capability. Moreover, the defense provided by NIM achieves performance on par with adversarial training while offering the extra tunability advantage. Source code and models are available at https://github.com/youzunzhi/NIM-AdvDef.

Poster
PromptRestorer: A Prompting Image Restoration Method with Degradation Perception

Cong Wang, Jinshan Pan, Wei Wang, Jiangxin Dong, Mengzhu Wang, Yakun Ju, Junyang Chen

展开摘要

We show that raw degradation features can effectively guide deep restoration models, providing accurate degradation priors to facilitate better restoration. While networks that do not consider them for restoration forget gradually degradation during the learning process, model capacity is severely hindered. To address this, we propose a Prompting image Restorer, termed as PromptRestorer. Specifically, PromptRestorer contains two branches: a restoration branch and a prompting branch. The former is used to restore images, while the latter perceives degradation priors to prompt the restoration branch with reliable perceived content to guide the restoration process for better recovery. To better perceive the degradation which is extracted by a pre-trained model from given degradation observations, we propose a prompting degradation perception modulator, which adequately considers the characters of the self-attention mechanism and pixel-wise modulation, to better perceive the degradation priors from global and local perspectives. To control the propagation of the perceived content for the restoration branch, we propose gated degradation perception propagation, enabling the restoration branch to adaptively learn more useful features for better recovery. Extensive experimental results show that our PromptRestorer achieves state-of-the-art results on 4 image restoration tasks, including image deraining, deblurring, dehazing, and desnowing.

Poster
FouriDown: Factoring Down-Sampling into Shuffling and Superposing

Qi Zhu, man zhou, Jie Huang, Naishan Zheng, Hongzhi Gao, Chongyi Li, Yuan Xu, Feng Zhao

展开摘要

Spatial down-sampling techniques, such as strided convolution, Gaussian, and Nearest down-sampling, are essential in deep neural networks. In this study, we revisit the working mechanism of the spatial down-sampling family and analyze the biased effects caused by the static weighting strategy employed in previous approaches. To overcome this limitation, we propose a novel down-sampling paradigm in the Fourier domain, abbreviated as FouriDown, which unifies existing down-sampling techniques. Drawing inspiration from the signal sampling theorem, we parameterize the non-parameter static weighting down-sampling operator as a learnable and context-adaptive operator within a unified Fourier function. Specifically, we organize the corresponding frequency positions of the 2D plane in a physically-closed manner within a single channel dimension. We then perform point-wise channel shuffling based on an indicator that determines whether a channel's signal frequency bin is susceptible to aliasing, ensuring the consistency of the weighting parameter learning. FouriDown, as a generic operator, comprises four key components: 2D discrete Fourier transform, context shuffling rules, Fourier weighting-adaptively superposing rules, and 2D inverse Fourier transform. These components can be easily integrated into existing image restoration networks. To demonstrate the efficacy of FouriDown, we conduct extensive experiments on image de-blurring and low-light image enhancement. The results consistently show that FouriDown can provide significant performance improvements. We will make the code publicly available to facilitate further exploration and application of FouriDown.

Poster
Transient Neural Radiance Fields for Lidar View Synthesis and 3D Reconstruction

Anagh Malik, Parsa Mirdehghan, Sotiris Nousias, Kyros Kutulakos, David B. Lindell

展开摘要

Neural radiance fields (NeRFs) have become a ubiquitous tool for modeling scene appearance and geometry from multiview imagery. Recent work has also begun to explore how to use additional supervision from lidar or depth sensor measurements in the NeRF framework. However, previous lidar-supervised NeRFs focus on rendering conventional camera imagery and use lidar-derived point cloud data as auxiliary supervision; thus, they fail to incorporate the underlying image formation model of the lidar. Here, we propose a novel method for rendering transient NeRFs that take as input the raw, time-resolved photon count histograms measured by a single-photon lidar system, and we seek to render such histograms from novel views. Different from conventional NeRFs, the approach relies on a time-resolved version of the volume rendering equation to render the lidar measurements and capture transient light transport phenomena at picosecond timescales. We evaluate our method on a first-of-its-kind dataset of simulated and captured transient multiview scans from a prototype single-photon lidar. Overall, our work brings NeRFs to a new dimension of imaging at transient timescales, newly enabling rendering of transient imagery from novel views. Additionally, we show that our approach recovers improved geometry and conventional appearance compared to point cloud-based supervision when training on few input viewpoints. Transient NeRFs may be especially useful for applications which seek to simulate raw lidar measurements for downstream tasks in autonomous driving, robotics, and remote sensing.

Spotlight
Language Quantized AutoEncoders: Towards Unsupervised Text-Image Alignment

Hao Liu, Wilson Yan, Pieter Abbeel

展开摘要

Recent progress in scaling up large language models has shown impressive capabilities in performing few-shot learning across a wide range of natural language tasks. However, a key limitation is that these language models fundamentally lack grounding to visual perception - a crucial attribute needed to extend to real world tasks such as in visual-question answering and robotics. While prior works have largely connected image to text through pretraining or fine-tuning, learning such alignments are generally costly due to a combination of curating massive datasets and large computational burdens. In order to resolve these limitations, we propose a simple yet effective approach called Language-Quantized AutoEncoder (LQAE), a modification of VQ-VAE that learns to align text-image data in an unsupervised manner by leveraging pretrained language model denoisers (e.g., BERT). Our main idea is to encode images as sequences of text tokens by directly quantizing image embeddings using a pretrained language codebook. We then feed a masked version of the quantized embeddings into a BERT to reconstruct the original input. By doing so, LQAE learns to represent similar images with similar clusters of text tokens, thereby aligning these two modalities without the use of aligned text-image pairs. We show LQAE learns text-aligned image tokens that enable few-shot multi-modal learning with large language models, outperforming baseline methods in tasks such as image classification and VQA while requiring as few as 1-10 image-text pairs.

Poster
Lift Yourself Up: Retrieval-augmented Text Generation with Self-Memory

Xin Cheng, Di Luo, Xiuying Chen, lemao liu, Dongyan Zhao, Rui Yan

展开摘要

With direct access to human-written reference as memory, retrieval-augmented generation has achieved much progress in a wide range of text generation tasks. Since better memory would typically prompt better generation (we define this as primal problem). The traditional approach for memory retrieval involves selecting memory that exhibits the highest similarity to the input. However, this method is constrained by the quality of the fixed corpus from which memory is retrieved. In this paper, by exploring the duality of the primal problem: better generation also prompts better memory, we propose a novel framework, selfmem, which addresses this limitation by iteratively employing a retrieval-augmented generator to create an unbounded memory pool and using a memory selector to choose one output as memory for the subsequent generation round. This enables the model to leverage its own output, referred to as self-memory, for improved generation. We evaluate the effectiveness of selfmem on three distinct text generation tasks: neural machine translation, abstractive text summarization, and dialogue generation, under two generation paradigms: fine-tuned small model and few-shot LLM. Our approach achieves state-of-the-art results in four directions in JRC-Acquis translation dataset, 50.3 ROUGE-1 in XSum, and 62.9 ROUGE-1 in BigPatent, demonstrating the potential of self-memory in enhancing retrieval-augmented generation models. Furthermore, we conduct thorough analyses of each component in the selfmem framework to identify current system bottlenecks and provide insights for future research.

Poster
Functional-Group-Based Diffusion for Pocket-Specific Molecule Generation and Elaboration

Haitao Lin, Yufei Huang, Odin Zhang, Yunfan Liu, Lirong Wu, Siyuan Li, Zhiyuan Chen, Stan Z. Li

展开摘要

In recent years, AI-assisted drug design methods have been proposed to generate molecules given the pockets' structures of target proteins. Most of them are {\em atom-level-based} methods, which consider atoms as basic components and generate atom positions and types. In this way, however, it is hard to generate realistic fragments with complicated structures. To solve this, we propose \textsc{D3FG}, a {\em functional-group-based} diffusion model for pocket-specific molecule generation and elaboration. \textsc{D3FG} decomposes molecules into two categories of components: functional groups defined as rigid bodies and linkers as mass points. And the two kinds of components can together form complicated fragments that enhance ligand-protein interactions. To be specific, in the diffusion process, \textsc{D3FG} diffuses the data distribution of the positions, orientations, and types of the components into a prior distribution; In the generative process, the noise is gradually removed from the three variables by denoisers parameterized with designed equivariant graph neural networks. In the experiments, our method can generate molecules with more realistic 3D structures, competitive affinities toward the protein targets, and better drug properties. Besides, \textsc{D3FG} as a solution to a new task of molecule elaboration, could generate molecules with high affinities based on existing ligands and the hotspots of target proteins.

Poster