NeurIPS 2024 Papers

Ensuring robust 3D object detection and localization is crucial for many applications in robotics and autonomous driving. Recent models, however, face difficulties in maintaining high performance when applied to domains with differing sensor setups or geographic locations, often resulting in poor localization accuracy due to domain shift. To overcome this challenge, we introduce a novel diffusion-based box refinement approach. This method employs a domain-agnostic diffusion model, conditioned on the LiDAR points surrounding a coarse bounding box, to simultaneously refine the box's location, size, and orientation. We evaluate this approach under various domain adaptation settings, and our results reveal significant improvements across different datasets, object classes and detectors. Our PyTorch implementation is available at https://github.com/cxy1997/DiffuBox.

Controllable text-to-image (T2I) diffusion models have shown impressive performance in generating high-quality visual content through the incorporation of various conditions. Current methods, however, exhibit limited performance when guided by skeleton human poses, especially in complex pose conditions such as side or rear perspectives of human figures. To address this issue, we present Stable-Pose, a novel adapter model that introduces a coarse-to-fine attention masking strategy into a vision Transformer (ViT) to gain accurate pose guidance for T2I models. Stable-Pose is designed to adeptly handle pose conditions within pre-trained Stable Diffusion, providing a refined and efficient way of aligning pose representation during image synthesis. We leverage the query-key self-attention mechanism of ViTs to explore the interconnections among different anatomical parts in human pose skeletons. Masked pose images are used to smoothly refine the attention maps based on target pose-related features in a hierarchical manner, transitioning from coarse to fine levels. Additionally, our loss function is formulated to allocate increased emphasis to the pose region, thereby augmenting the model's precision in capturing intricate pose details. We assessed the performance of Stable-Pose across five public datasets under a wide range of indoor and outdoor human pose scenarios. Stable-Pose achieved an AP score of 57.1 in the LAION-Human dataset, marking around 13\% improvement over the established technique ControlNet. The project link and code is available at https://github.com/ai-med/StablePose.

Beyond estimating parameters of interest from data, one of the key goals of statistical inference is to properly quantify uncertainty in these estimates. In Bayesian inference, this uncertainty is provided by the posterior distribution, the computation of which typically involves an intractable high-dimensional integral. Among available approximation methods, sampling-based approaches come with strong theoretical guarantees but scale poorly to large problems, while variational approaches scale well but offer few theoretical guarantees. In particular, variational methods are known to produce overconfident estimates of posterior uncertainty and are typically non-identifiable, with many latent variable configurations generating equivalent predictions. Here, we address these challenges by showing how diffusion-based models (DBMs), which have recently produced state-of-the-art performance in generative modeling tasks, can be repurposed for performing calibrated, identifiable Bayesian inference. By exploiting a previously established connection between the stochastic and probability flow ordinary differential equations (pfODEs) underlying DBMs, we derive a class of models, \emph{inflationary flows,} that uniquely and deterministically map high-dimensional data to a lower-dimensional Gaussian distribution via ODE integration. This map is both invertible and neighborhood-preserving, with controllable numerical error, with the result that uncertainties in the data are correctly propagated to the latent space. We demonstrate how such maps can be learned via standard DBM training using a novel noise schedule and are effective at both preserving and reducing intrinsic data dimensionality. The result is a class of highly expressive generative models, uniquely defined on a low-dimensional latent space, that afford principled Bayesian inference.

Recent open-world 3D representation learning methods using Vision-Language Models (VLMs) to align 3D point clouds with image-text information have shown superior 3D zero-shot performance. However, CAD-rendered images for this alignment often lack realism and texture variation, compromising alignment robustness. Moreover, the volume discrepancy between 3D and 2D pretraining datasets highlights the need for effective strategies to transfer the representational abilities of VLMs to 3D learning. In this paper, we present OpenDlign, a novel open-world 3D model using depth-aligned images generated from a diffusion model for robust multimodal alignment. These images exhibit greater texture diversity than CAD renderings due to the stochastic nature of the diffusion model. By refining the depth map projection pipeline and designing depth-specific prompts, OpenDlign leverages rich knowledge in pre-trained VLM for 3D representation learning with streamlined fine-tuning. Our experiments show that OpenDlign achieves high zero-shot and few-shot performance on diverse 3D tasks, despite only fine-tuning 6 million parameters on a limited ShapeNet dataset. In zero-shot classification, OpenDlign surpasses previous models by 8.0\% on ModelNet40 and 16.4\% on OmniObject3D. Additionally, using depth-aligned images for multimodal alignment consistently enhances the performance of other state-of-the-art models.

Peptide design plays a pivotal role in therapeutics, allowing brand new possibility to leverage target binding sites that are previously undruggable. Most existing methods are either inefficient or only concerned with the target-agnostic design of 1D sequences. In this paper, we propose a generative model for full-atom Peptide design with Geometric LAtent Diffusion (PepGLAD) given the binding site. We first establish a benchmark consisting of both 1D sequences and 3D structures from Protein Data Bank (PDB) and literature for systematic evaluation. We then identify two major challenges of leveraging current diffusion-based models for peptide design: the full-atom geometry and the variable binding geometry. To tackle the first challenge, PepGLAD derives a variational autoencoder that first encodes full-atom residues of variable size into fixed-dimensional latent representations, and then decodes back to the residue space after conducting the diffusion process in the latent space. For the second issue, PepGLAD explores a receptor-specific affine transformation to convert the 3D coordinates into a shared standard space, enabling better generalization ability across different binding shapes. Experimental Results show that our method not only improves diversity and binding affinity significantly in the task of sequence-structure co-design, but also excels at recovering reference structures for binding conformation generation.

Score distillation sampling (SDS) has proven to be an important tool, enabling the use of large-scale diffusion priors for tasks operating in data-poor domains. Unfortunately, SDS has a number of characteristic artifacts that limit its utility in general-purpose applications. In this paper, we make progress toward understanding the behavior of SDS and its variants by viewing them as solving an optimal-cost transport path from some current source distribution to a target distribution. Under this new interpretation, we argue that these methods' characteristic artifacts are caused by (1) linear approximation of the optimal path and (2) poor estimates of the source distribution. We show that by calibrating the text conditioning of the source distribution, we can produce high-quality generation and translation results with little extra overhead. Our method can be easily applied across many domains, matching or beating the performance of specialized methods. We demonstrate its utility in text-to-2D, text-to-3D, translating paintings to real images, optical illusion generation, and 3D sketch-to-real. We compare our method to existing approaches for score distillation sampling and show that it can produce high-frequency details with realistic colors.

Image Restoration (IR) methods based on a pre-trained diffusion model have demonstrated state-of-the-art performance. However, they have two fundamental limitations: 1) they often assume that the degradation operator is completely known and 2) they alter the diffusion sampling process, which may result in restored images that do not lie onto the data manifold. To address these issues, we propose Blind Image Restoration via fast Diffusion inversion (BIRD) a blind IR method that jointly optimizes for the degradation model parameters and the restored image. To ensure that the restored images lie onto the data manifold, we propose a novel sampling technique on a pre-trained diffusion model. A key idea in our method is not to modify the reverse sampling, i.e., not to alter all the intermediate latents, once an initial noise is sampled. This is ultimately equivalent to casting the IR task as an optimization problem in the space of the input noise. Moreover, to mitigate the computational cost associated with inverting a fully unrolled diffusion model, we leverage the inherent capability of these models to skip ahead in the forward diffusion process using large time steps. We experimentally validate BIRD on several image restoration tasks and show that it achieves state of the art performance.

Effectively designing molecular geometries is essential to advancing pharmaceutical innovations, a domain, which has experienced great attention through the success of generative models and, in particular, diffusion models. However, current molecular diffusion models are tailored towards a specific downstream task and lack adaptability. We introduce UniGuide, a framework for controlled geometric guidance of unconditional diffusion models that allows flexible conditioning during inference without the requirement of extra training or networks. We show how applications such as structure-based, fragment-based, and ligand-based drug design are formulated in the UniGuide framework and demonstrate on-par or superior performance compared to specialised models. Offering a more versatile approach, UniGuide has the potential to streamline the development of molecular generative models, allowing them to be readily used in diverse application scenarios.

Diffusion models can learn strong image priors from underlying data distribution and use them to solve inverse problems, but the training process is computationally expensive and requires lots of data. Such bottlenecks prevent most existing works from being feasible for high-dimensional and high-resolution data such as 3D images. This paper proposes a method to learn an efficient data prior for the entire image by training diffusion models only on patches of images. Specifically, we propose a patch-based position-aware diffusion inverse solver, called PaDIS, where we obtain the score function of the whole image through scores of patches and their positional encoding and utilize this as the prior for solving inverse problems. First of all, we show that this diffusion model achieves an improved memory efficiency and data efficiency while still maintaining the capability to generate entire images via positional encoding. Additionally, the proposed PaDIS model is highly flexible and can be plugged in with different diffusion inverse solvers (DIS). We demonstrate that the proposed PaDIS approach enables solving various inverse problems in both natural and medical image domains, including CT reconstruction, deblurring, and superresolution, given only patch-based priors. Notably, PaDIS outperforms previous DIS methods trained on entire image priors in the case of limited training data, demonstrating the data efficiency of our proposed approach by learning patch-based prior.

Recent advances in 4D generation mainly focus on generating 4D content by distilling pre-trained text or single-view image conditioned models. It is inconvenient for them to take advantage of various off-the-shelf 3D assets with multi-view attributes, and their results suffer from spatiotemporal inconsistency owing to the inherent ambiguity in the supervision signals. In this work, we present Animate3D, a novel framework for animating any static 3D model. The core idea is two-fold: 1) We propose a novel multi-view video diffusion model (MV-VDM) conditioned on multi-view renderings of the static 3D object, which is trained on our presented large-scale multi-view video dataset (MV-Video). 2) Based on MV-VDM, we introduce a framework combining reconstruction and 4D Score Distillation Sampling (4D-SDS) to leverage the multi-view video diffusion priors for animating 3D objects. Specifically, for MV-VDM, we design a new spatiotemporal attention module to enhance spatial and temporal consistency by integrating 3D and video diffusion models. Additionally, we leverage the static 3D model’s multi-view renderings as conditions to preserve its identity. For animating 3D models, an effective two-stage pipeline is proposed: we first reconstruct coarse motions directly from generated multi-view videos, followed by the introduced 4D-SDS to model fine-level motions. Benefiting from accurate motion learning, we could achieve straightforward mesh animation. Qualitative and quantitative experiments demonstrate that Animate3D significantly outperforms previous approaches. Data, code, and models are open-released.

We address data-driven learning of the infinitesimal generator of stochastic diffusion processes, essential for understanding numerical simulations of natural and physical systems. The unbounded nature of the generator poses significant challenges, rendering conventional analysis techniques for Hilbert-Schmidt operators ineffective. To overcome this, we introduce a novel framework based on the energy functional for these stochastic processes. Our approach integrates physical priors through an energy-based risk metric in both full and partial knowledge settings. We evaluate the statistical performance of a reduced-rank estimator in reproducing kernel Hilbert spaces (RKHS) in the partial knowledge setting. Notably, our approach provides learning bounds independent of the state space dimension and ensures non-spurious spectral estimation. Additionally, we elucidate how the distortion between the intrinsic energy-induced metric of the stochastic diffusion and the RKHS metric used for generator estimation impacts the spectral learning bounds.

Tokenizer, serving as a translator to map the intricate visual data into a compact latent space, lies at the core of visual generative models. Based on the finding that existing tokenizers are tailored to either image or video inputs, this paper presents OmniTokenizer, a transformer-based tokenizer for joint image and video tokenization. OmniTokenizer is designed with a spatial-temporal decoupled architecture, which integrates window attention and causal attention for spatial and temporal modeling, respectively. To exploit the complementary nature of image and video data, we further propose a progressive training strategy, where OmniTokenizer is first trained on image data on a fixed resolution to develop the spatial encoding capacity and then jointly trained on image and video data on multiple resolutions to learn the temporal dynamics. OmniTokenizer, for the first time, handles both image and video inputs within a unified framework and proves the possibility of realizing their synergy. Extensive experiments demonstrate that OmniTokenizer achieves state-of-the-art (SOTA) reconstruction performance on various image and video datasets, e.g., 1.11 reconstruction FID on ImageNet and 42 reconstruction FVD on UCF-101, beating the previous SOTA methods by 13% and 26%, respectively. Additionally, we also show that when integrated with OmniTokenizer, both language model-based approaches and diffusion models can realize advanced visual synthesis performance, underscoring the superiority and versatility of our method.

In recent years, machine learning has demonstrated impressive capability in handling molecular science tasks. To support various molecular properties at scale, machine learning models are trained in the multi-task learning paradigm. Nevertheless, data of different molecular properties are often not aligned: some quantities, e.g. equilibrium structure, demand more cost to compute than others, e.g. energy, so their data are often generated by cheaper computational methods at the cost of lower accuracy, which cannot be directly overcome through multi-task learning. Moreover, it is not straightforward to leverage abundant data of other tasks to benefit a particular task. To handle such data heterogeneity challenges, we exploit the specialty of molecular tasks that there are physical laws connecting them, and design consistency training approaches that allow different tasks to exchange information directly so as to improve one another. Particularly, we demonstrate that the more accurate energy data can improve the accuracy of structure prediction. We also find that consistency training can directly leverage force and off-equilibrium structure data to improve structure prediction, demonstrating a broad capability for integrating heterogeneous data.

Music is an integral part of human culture, embodying human intelligence and creativity, of which songs compose an essential part. While various aspects of song generation have been explored by previous works, such as singing voice, vocal composition and instrumental arrangement, etc., generating songs with both vocals and accompaniment given lyrics remains a significant challenge, hindering the application of music generation models in the real world. In this light, we propose SongCreator, a song-generation system designed to tackle this challenge. The model features two novel designs: a meticulously designed dual-sequence language model (DSLM) to capture the information of vocals and accompaniment for song generation, and a series of attention mask strategies for DSLM, which allows our model to understand, generate and edit songs, making it suitable for various songrelated generation tasks by utilizing specific attention masks. Extensive experiments demonstrate the effectiveness of SongCreator by achieving state-of-the-art or competitive performances on all eight tasks. Notably, it surpasses previous works by a large margin in lyrics-to-song and lyrics-to-vocals. Additionally, it is able to independently control the acoustic conditions of the vocals and accompaniment in the generated song through different audio prompts, exhibiting its potential applicability. Our samples are available at https://thuhcsi.github.io/SongCreator/.

We study the problem of precisely swapping objects in videos, with a focus on those interacted with by hands, given one user-provided reference object image. Despite the great advancements that diffusion models have made in video editing recently, these models often fall short in handling the intricacies of hand-object interactions (HOI), failing to produce realistic edits---especially when object swapping results in object shape or functionality changes. To bridge this gap, we present HOI-Swap, a novel diffusion-based video editing framework trained in a self-supervised manner. Designed in two stages, the first stage focuses on object swapping in a single frame with HOI awareness; the model learns to adjust the interaction patterns, such as the hand grasp, based on changes in the object's properties. The second stage extends the single-frame edit across the entire sequence; we achieve controllable motion alignment with the original video by: (1) warping a new sequence from the stage-I edited frame based on sampled motion points and (2) conditioning video generation on the warped sequence. Comprehensive qualitative and quantitative evaluations demonstrate that HOI-Swap significantly outperforms existing methods, delivering high-quality video edits with realistic HOIs.

Despite Flow Matching and diffusion models having emerged as powerful generative paradigms for continuous variables such as images and videos, their application to high-dimensional discrete data, such as language, is still limited. In this work, we present Discrete Flow Matching, a novel discrete flow paradigm designed specifically for generating discrete data. Discrete Flow Matching offers several key contributions: (i) it works with a general family of probability paths interpolating between source and target distributions; (ii) it allows for a generic formula for sampling from these probability paths using learned posteriors such as the probability denoiser ($x$-prediction) and noise-prediction ($\epsilon$-prediction); (iii) practically, focusing on specific probability paths defined with different schedulers improves generative perplexity compared to previous discrete diffusion and flow models; and (iv) by scaling Discrete Flow Matching models up to 1.7B parameters, we reach 6.7% Pass@1 and 13.4% Pass@10 on HumanEval and 6.7% Pass@1 and 20.6% Pass@10 on 1-shot MBPP coding benchmarks. Our approach is capable of generating high-quality discrete data in a non-autoregressive fashion, significantly closing the gap between autoregressive models and discrete flow models.

In this work, we investigate a method for simulation-free training of Neural Ordinary Differential Equations (NODEs) for learning deterministic mappings between paired data. Despite the analogy of NODEs as continuous-depth residual networks, their application in typical supervised learning tasks has not been popular, mainly due to the large number of function evaluations required by ODE solvers and numerical instability in gradient estimation. To alleviate this problem, we employ the flow matching framework for simulation-free training of NODEs, which directly regresses the parameterized dynamics function to a predefined target velocity field. Contrary to generative tasks, however, we show that applying flow matching directly between paired data can often lead to an ill-defined flow that breaks the coupling of the data pairs (e.g., due to crossing trajectories). We propose a simple extension that applies flow matching in the embedding space of data pairs, where the embeddings are learned jointly with the dynamic function to ensure the validity of the flow which is also easier to learn. We demonstrate the effectiveness of our method on both regression and classification tasks, where our method outperforms existing NODEs with a significantly lower number of function evaluations. The code is available at https://github.com/seminkim/simulation-free-node.

Antibody design, a crucial task with significant implications across various disciplines such as therapeutics and biology, presents considerable challenges due to its intricate nature. In this paper, we tackle antigen-specific antibody sequence-structure co-design as an optimization problem towards specific preferences, considering both rationality and functionality. Leveraging a pre-trained conditional diffusion model that jointly models sequences and structures of antibodies with equivariant neural networks, we propose direct energy-based preference optimization to guide the generation of antibodies with both rational structures and considerable binding affinities to given antigens. Our method involves fine-tuning the pre-trained diffusion model using a residue-level decomposed energy preference. Additionally, we employ gradient surgery to address conflicts between various types of energy, such as attraction and repulsion. Experiments on RAbD benchmark show that our approach effectively optimizes the energy of generated antibodies and achieves state-of-the-art performance in designing high-quality antibodies with low total energy and high binding affinity simultaneously, demonstrating the superiority of our approach.

Diffusion models excel at generating visually striking content from text but can inadvertently produce undesirable or harmful content when trained on unfiltered internet data. A practical solution is to selectively removing target concepts from the model, but this may impact the remaining concepts. Prior approaches have tried to balance this by introducing a loss term to preserve neutral content or a regularization term to minimize changes in the model parameters, yet resolving this trade-off remains challenging. In this work, we propose to identify and preserving concepts most affected by parameter changes, termed as *adversarial concepts*. This approach ensures stable erasure with minimal impact on the other concepts. We demonstrate the effectiveness of our method using the Stable Diffusion model, showing that it outperforms state-of-the-art erasure methods in eliminating unwanted content while maintaining the integrity of other unrelated elements. Our code is available at \url{https://github.com/tuananhbui89/Erasing-Adversarial-Preservation}.