Renjie Liao

Qi Yan, Zhengyang Liang, Yang Song et al. · stanford

Diffusion models based on permutation-equivariant networks can learn permutation-invariant distributions for graph data. However, in comparison to their non-invariant counterparts, we have found that these invariant models encounter greater learning challenges since 1) their effective target distributions exhibit more modes; 2) their optimal one-step denoising scores are the score functions of Gaussian mixtures with more components. Motivated by this analysis, we propose a non-invariant diffusion model, called $\textit{SwinGNN}$, which employs an efficient edge-to-edge 2-WL message passing network and utilizes shifted window based self-attention inspired by SwinTransformers. Further, through systematic ablations, we identify several critical training and sampling techniques that significantly improve the sample quality of graph generation. At last, we introduce a simple post-processing trick, $\textit{i.e.}$, randomly permuting the generated graphs, which provably converts any graph generative model to a permutation-invariant one. Extensive experiments on synthetic and real-world protein and molecule datasets show that our SwinGNN achieves state-of-the-art performances. Our code is released at https://github.com/qiyan98/SwinGNN.

Renjie Liao, Simon Kornblith, Mengye Ren et al.

We revisit the challenging problem of training Gaussian-Bernoulli restricted Boltzmann machines (GRBMs), introducing two innovations. We propose a novel Gibbs-Langevin sampling algorithm that outperforms existing methods like Gibbs sampling. We propose a modified contrastive divergence (CD) algorithm so that one can generate images with GRBMs starting from noise. This enables direct comparison of GRBMs with deep generative models, improving evaluation protocols in the RBM literature. Moreover, we show that modified CD and gradient clipping are enough to robustly train GRBMs with large learning rates, thus removing the necessity of various tricks in the literature. Experiments on Gaussian Mixtures, MNIST, FashionMNIST, and CelebA show GRBMs can generate good samples, despite their single-hidden-layer architecture. Our code is released at: \url{https://github.com/lrjconan/GRBM}.

Deyu Bo, Chuan Shi, Lele Wang et al.

Spectral graph neural networks (GNNs) learn graph representations via spectral-domain graph convolutions. However, most existing spectral graph filters are scalar-to-scalar functions, i.e., mapping a single eigenvalue to a single filtered value, thus ignoring the global pattern of the spectrum. Furthermore, these filters are often constructed based on some fixed-order polynomials, which have limited expressiveness and flexibility. To tackle these issues, we introduce Specformer, which effectively encodes the set of all eigenvalues and performs self-attention in the spectral domain, leading to a learnable set-to-set spectral filter. We also design a decoder with learnable bases to enable non-local graph convolution. Importantly, Specformer is equivariant to permutation. By stacking multiple Specformer layers, one can build a powerful spectral GNN. On synthetic datasets, we show that our Specformer can better recover ground-truth spectral filters than other spectral GNNs. Extensive experiments of both node-level and graph-level tasks on real-world graph datasets show that our Specformer outperforms state-of-the-art GNNs and learns meaningful spectrum patterns. Code and data are available at https://github.com/bdy9527/Specformer.

Sadegh Mahdavi, Kevin Swersky, Thomas Kipf et al.

In this paper, we study the OOD generalization of neural algorithmic reasoning tasks, where the goal is to learn an algorithm (e.g., sorting, breadth-first search, and depth-first search) from input-output pairs using deep neural networks. First, we argue that OOD generalization in this setting is significantly different than common OOD settings. For example, some phenomena in OOD generalization of image classifications such as \emph{accuracy on the line} are not observed here, and techniques such as data augmentation methods do not help as assumptions underlying many augmentation techniques are often violated. Second, we analyze the main challenges (e.g., input distribution shift, non-representative data generation, and uninformative validation metrics) of the current leading benchmark, i.e., CLRS \citep{deepmind2021clrs}, which contains 30 algorithmic reasoning tasks. We propose several solutions, including a simple-yet-effective fix to the input distribution shift and improved data generation. Finally, we propose an attention-based 2WL-graph neural network (GNN) processor which complements message-passing GNNs so their combination outperforms the state-of-the-art model by a 3% margin averaged over all algorithms. Our code is available at: \url{https://github.com/smahdavi4/clrs}.

Mengye Ren, Simon Kornblith, Renjie Liao et al.

Forward gradient learning computes a noisy directional gradient and is a biologically plausible alternative to backprop for learning deep neural networks. However, the standard forward gradient algorithm, when applied naively, suffers from high variance when the number of parameters to be learned is large. In this paper, we propose a series of architectural and algorithmic modifications that together make forward gradient learning practical for standard deep learning benchmark tasks. We show that it is possible to substantially reduce the variance of the forward gradient estimator by applying perturbations to activations rather than weights. We further improve the scalability of forward gradient by introducing a large number of local greedy loss functions, each of which involves only a small number of learnable parameters, and a new MLPMixer-inspired architecture, LocalMixer, that is more suitable for local learning. Our approach matches backprop on MNIST and CIFAR-10 and significantly outperforms previously proposed backprop-free algorithms on ImageNet.

Sahithya Ravi, Aditya Chinchure, Leonid Sigal et al.

There has been a growing interest in solving Visual Question Answering (VQA) tasks that require the model to reason beyond the content present in the image. In this work, we focus on questions that require commonsense reasoning. In contrast to previous methods which inject knowledge from static knowledge bases, we investigate the incorporation of contextualized knowledge using Commonsense Transformer (COMET), an existing knowledge model trained on human-curated knowledge bases. We propose a method to generate, select, and encode external commonsense knowledge alongside visual and textual cues in a new pre-trained Vision-Language-Commonsense transformer model, VLC-BERT. Through our evaluation on the knowledge-intensive OK-VQA and A-OKVQA datasets, we show that VLC-BERT is capable of outperforming existing models that utilize static knowledge bases. Furthermore, through a detailed analysis, we explain which questions benefit, and which don't, from contextualized commonsense knowledge from COMET.

Masoud Mokhtari, Teresa Tsang, Purang Abolmaesumi et al.

Ejection fraction (EF) is a key indicator of cardiac function, allowing identification of patients prone to heart dysfunctions such as heart failure. EF is estimated from cardiac ultrasound videos known as echocardiograms (echo) by manually tracing the left ventricle and estimating its volume on certain frames. These estimations exhibit high inter-observer variability due to the manual process and varying video quality. Such sources of inaccuracy and the need for rapid assessment necessitate reliable and explainable machine learning techniques. In this work, we introduce EchoGNN, a model based on graph neural networks (GNNs) to estimate EF from echo videos. Our model first infers a latent echo-graph from the frames of one or multiple echo cine series. It then estimates weights over nodes and edges of this graph, indicating the importance of individual frames that aid EF estimation. A GNN regressor uses this weighted graph to predict EF. We show, qualitatively and quantitatively, that the learned graph weights provide explainability through identification of critical frames for EF estimation, which can be used to determine when human intervention is required. On EchoNet-Dynamic public EF dataset, EchoGNN achieves EF prediction performance that is on par with state of the art and provides explainability, which is crucial given the high inter-observer variability inherent in this task.

Masoud Mokhtari, Neda Ahmadi, Teresa S. M. Tsang et al.

Echocardiography (echo) is an ultrasound imaging modality that is widely used for various cardiovascular diagnosis tasks. Due to inter-observer variability in echo-based diagnosis, which arises from the variability in echo image acquisition and the interpretation of echo images based on clinical experience, vision-based machine learning (ML) methods have gained popularity to act as secondary layers of verification. For such safety-critical applications, it is essential for any proposed ML method to present a level of explainability along with good accuracy. In addition, such methods must be able to process several echo videos obtained from various heart views and the interactions among them to properly produce predictions for a variety of cardiovascular measurements or interpretation tasks. Prior work lacks explainability or is limited in scope by focusing on a single cardiovascular task. To remedy this, we propose a General, Echo-based, Multi-Level Transformer (GEMTrans) framework that provides explainability, while simultaneously enabling multi-video training where the inter-play among echo image patches in the same frame, all frames in the same video, and inter-video relationships are captured based on a downstream task. We show the flexibility of our framework by considering two critical tasks including ejection fraction (EF) and aortic stenosis (AS) severity detection. Our model achieves mean absolute errors of 4.15 and 4.84 for single and dual-video EF estimation and an accuracy of 96.5 % for AS detection, while providing informative task-specific attention maps and prototypical explainability.

Sadegh Mahdavi, Renjie Liao, Christos Thrampoulidis

Transformers have become the go-to architecture for language and vision tasks, yet their theoretical properties, especially memorization capacity, remain elusive. This paper investigates the memorization abilities of multi-head attention mechanisms, examining how many example sequences they can memorize, as a function of the number of heads and sequence length. Motivated by experimental findings on vision transformers, we introduce novel assumptions about the linear independence of input data, distinct from the commonly used general-position assumption. Under these assumptions, we demonstrate that an attention layer with $H$ heads, dimension $d$, and context size $n < d$, featuring $Θ(Hd^2)$ parameters, can memorize $Ω(Hn)$ examples. Our analysis sheds light on how different attention heads handle various example sequences, aided by the softmax operator's saturation property. We validate our findings through experiments on synthetic data.

Weiwei Sun, Daniel Rebain, Renjie Liao et al.

We introduce a method for instance proposal generation for 3D point clouds. Existing techniques typically directly regress proposals in a single feed-forward step, leading to inaccurate estimation. We show that this serves as a critical bottleneck, and propose a method based on iterative bilateral filtering with learned kernels. Following the spirit of bilateral filtering, we consider both the deep feature embeddings of each point, as well as their locations in the 3D space. We show via synthetic experiments that our method brings drastic improvements when generating instance proposals for a given point of interest. We further validate our method on the challenging ScanNet benchmark, achieving the best instance segmentation performance amongst the sub-category of top-down methods.

Muchen Li, Jeffrey Yunfan Liu, Leonid Sigal et al.

Neural architectures can be naturally viewed as computational graphs. Motivated by this perspective, we, in this paper, study neural architecture search (NAS) through the lens of learning random graph models. In contrast to existing NAS methods which largely focus on searching for a single best architecture, i.e, point estimation, we propose GraphPNAS a deep graph generative model that learns a distribution of well-performing architectures. Relying on graph neural networks (GNNs), our GraphPNAS can better capture topologies of good neural architectures and relations between operators therein. Moreover, our graph generator leads to a learnable probabilistic search method that is more flexible and efficient than the commonly used RNN generator and random search methods. Finally, we learn our generator via an efficient reinforcement learning formulation for NAS. To assess the effectiveness of our GraphPNAS, we conduct extensive experiments on three search spaces, including the challenging RandWire on TinyImageNet, ENAS on CIFAR10, and NAS-Bench-101/201. The complexity of RandWire is significantly larger than other search spaces in the literature. We show that our proposed graph generator consistently outperforms RNN-based one and achieves better or comparable performances than state-of-the-art NAS methods.

Masoud Mokhtari, Mobina Mahdavi, Hooman Vaseli et al.

The functional assessment of the left ventricle chamber of the heart requires detecting four landmark locations and measuring the internal dimension of the left ventricle and the approximate mass of the surrounding muscle. The key challenge of automating this task with machine learning is the sparsity of clinical labels, i.e., only a few landmark pixels in a high-dimensional image are annotated, leading many prior works to heavily rely on isotropic label smoothing. However, such a label smoothing strategy ignores the anatomical information of the image and induces some bias. To address this challenge, we introduce an echocardiogram-based, hierarchical graph neural network (GNN) for left ventricle landmark detection (EchoGLAD). Our main contributions are: 1) a hierarchical graph representation learning framework for multi-resolution landmark detection via GNNs; 2) induced hierarchical supervision at different levels of granularity using a multi-level loss. We evaluate our model on a public and a private dataset under the in-distribution (ID) and out-of-distribution (OOD) settings. For the ID setting, we achieve the state-of-the-art mean absolute errors (MAEs) of 1.46 mm and 1.86 mm on the two datasets. Our model also shows better OOD generalization than prior works with a testing MAE of 4.3 mm.

Donglin Yang, Yongxing Zhang, Xin Yu et al.

While flow matching is elegant, its reliance on single-sample conditional velocities leads to high-variance training targets that destabilize optimization and slow convergence. By explicitly characterizing this variance, we identify 1) a high-variance regime near the prior, where optimization is challenging, and 2) a low-variance regime near the data distribution, where conditional and marginal velocities nearly coincide. Leveraging this insight, we propose Stable Velocity, a unified framework that improves both training and sampling. For training, we introduce Stable Velocity Matching (StableVM), an unbiased variance-reduction objective, along with Variance-Aware Representation Alignment (VA-REPA), which adaptively strengthen auxiliary supervision in the low-variance regime. For inference, we show that dynamics in the low-variance regime admit closed-form simplifications, enabling Stable Velocity Sampling (StableVS), a finetuning-free acceleration. Extensive experiments on ImageNet $256\times256$ and large pretrained text-to-image and text-to-video models, including SD3.5, Flux, Qwen-Image, and Wan2.2, demonstrate consistent improvements in training efficiency and more than $2\times$ faster sampling within the low-variance regime without degrading sample quality. Our code is available at https://github.com/linYDTHU/StableVelocity.

Bicheng Xu, Renjie Liao, Leonid Sigal

The goal of scene graph generation is to predict a graph from an input image, where nodes correspond to identified and localized objects and edges to their corresponding interaction predicates. Existing methods are trained in a fully supervised manner and focus on message passing mechanisms, loss functions, and/or bias mitigation. In this work we introduce a simple-yet-effective self-supervised relational alignment regularization designed to improve the scene graph generation performance. The proposed alignment is general and can be combined with any existing scene graph generation framework, where it is trained alongside the original model's objective. The alignment is achieved through distillation, where an auxiliary relation prediction branch, that mirrors and shares parameters with the supervised counterpart, is designed. In the auxiliary branch, relational input features are partially masked prior to message passing and predicate prediction. The predictions for masked relations are then aligned with the supervised counterparts after the message passing. We illustrate the effectiveness of this self-supervised relational alignment in conjunction with two scene graph generation architectures, SGTR and Neural Motifs, and show that in both cases we achieve significantly improved performance.

Xiang Gao, Wei Hu, Renjie Liao

Strong evidence suggests that humans perceive the 3D world by parsing visual scenes and objects into part-whole hierarchies. Although deep neural networks have the capability of learning powerful multi-level representations, they can not explicitly model part-whole hierarchies, which limits their expressiveness and interpretability in processing 3D vision data such as point clouds. To this end, we propose an encoder-decoder style latent variable model that explicitly learns the part-whole hierarchies for the multi-level point cloud segmentation. Specifically, the encoder takes a point cloud as input and predicts the per-point latent subpart distribution at the middle level. The decoder takes the latent variable and the feature from the encoder as an input and predicts the per-point part distribution at the top level. During training, only annotated part labels at the top level are provided, thus making the whole framework weakly supervised. We explore two kinds of approximated inference algorithms, i.e., most-probable-latent and Monte Carlo methods, and three stochastic gradient estimations for learning discrete latent variables, i.e., straight-through, REINFORCE, and pathwise estimators. Experimental results on the PartNet dataset show that the proposed method achieves state-of-the-art performance in not only top-level part segmentation but also middle-level latent subpart segmentation.

Sadegh Mahdavi, Muchen Li, Kaiwen Liu et al.

Advances in Large Language Models (LLMs) have sparked interest in their ability to solve Olympiad-level math problems. However, the training and evaluation of these models are constrained by the limited size and quality of available datasets, as creating large-scale data for such advanced problems requires extensive effort from human experts. In addition, current benchmarks are prone to contamination, leading to unreliable evaluations. In this paper, we present an automated pipeline that leverages the rich resources of the Art of Problem Solving (AoPS) forum, which predominantly features Olympiad-level problems and community-driven solutions. Using open-source LLMs, we develop a method to extract question-answer pairs from the forum, resulting in AoPS-Instruct, a dataset of more than 600,000 high-quality QA pairs. Our experiments demonstrate that fine-tuning LLMs on AoPS-Instruct improves their reasoning abilities across various benchmarks. Moreover, we build an automatic pipeline that introduces LiveAoPSBench, an evolving evaluation set with timestamps, derived from the latest forum data, providing a contamination-resistant benchmark for assessing LLM performance. Notably, we observe a significant decline in LLM performance over time, suggesting their success on older examples may stem from pre-training exposure rather than true reasoning ability. Our work presents a scalable approach to creating and maintaining large-scale, high-quality datasets for advanced math reasoning, offering valuable insights into the capabilities and limitations of LLMs in this domain. Our benchmark and code is available at https://github.com/DSL-Lab/aops

Bi'an Du, Xiang Gao, Wei Hu et al.

Generative 3D part assembly involves understanding part relationships and predicting their 6-DoF poses for assembling a realistic 3D shape. Prior work often focus on the geometry of individual parts, neglecting part-whole hierarchies of objects. Leveraging two key observations: 1) super-part poses provide strong hints about part poses, and 2) predicting super-part poses is easier due to fewer superparts, we propose a part-whole-hierarchy message passing network for efficient 3D part assembly. We first introduce super-parts by grouping geometrically similar parts without any semantic labels. Then we employ a part-whole hierarchical encoder, wherein a super-part encoder predicts latent super-part poses based on input parts. Subsequently, we transform the point cloud using the latent poses, feeding it to the part encoder for aggregating super-part information and reasoning about part relationships to predict all part poses. In training, only ground-truth part poses are required. During inference, the predicted latent poses of super-parts enhance interpretability. Experimental results on the PartNet dataset show that our method achieves state-of-the-art performance in part and connectivity accuracy and enables an interpretable hierarchical part assembly. Code is available at https://github.com/pkudba/3DHPA.

Xiaohui Zeng, Raquel Urtasun, Richard Zemel et al.

In this paper, we present a non-parametric structured latent variable model for image generation, called NP-DRAW, which sequentially draws on a latent canvas in a part-by-part fashion and then decodes the image from the canvas. Our key contributions are as follows. 1) We propose a non-parametric prior distribution over the appearance of image parts so that the latent variable ``what-to-draw'' per step becomes a categorical random variable. This improves the expressiveness and greatly eases the learning compared to Gaussians used in the literature. 2) We model the sequential dependency structure of parts via a Transformer, which is more powerful and easier to train compared to RNNs used in the literature. 3) We propose an effective heuristic parsing algorithm to pre-train the prior. Experiments on MNIST, Omniglot, CIFAR-10, and CelebA show that our method significantly outperforms previous structured image models like DRAW and AIR and is competitive to other generic generative models. Moreover, we show that our model's inherent compositionality and interpretability bring significant benefits in the low-data learning regime and latent space editing. Code is available at https://github.com/ZENGXH/NPDRAW.

Renjie Liao, Yujia Li, Yang Song et al.

We propose a new family of efficient and expressive deep generative models of graphs, called Graph Recurrent Attention Networks (GRANs). Our model generates graphs one block of nodes and associated edges at a time. The block size and sampling stride allow us to trade off sample quality for efficiency. Compared to previous RNN-based graph generative models, our framework better captures the auto-regressive conditioning between the already-generated and to-be-generated parts of the graph using Graph Neural Networks (GNNs) with attention. This not only reduces the dependency on node ordering but also bypasses the long-term bottleneck caused by the sequential nature of RNNs. Moreover, we parameterize the output distribution per block using a mixture of Bernoulli, which captures the correlations among generated edges within the block. Finally, we propose to handle node orderings in generation by marginalizing over a family of canonical orderings. On standard benchmarks, we achieve state-of-the-art time efficiency and sample quality compared to previous models. Additionally, we show our model is capable of generating large graphs of up to 5K nodes with good quality. To the best of our knowledge, GRAN is the first deep graph generative model that can scale to this size. Our code is released at: https://github.com/lrjconan/GRAN.

Xiaohui Zeng, Renjie Liao, Li Gu et al.

In this paper, we propose the differentiable mask-matching network (DMM-Net) for solving the video object segmentation problem where the initial object masks are provided. Relying on the Mask R-CNN backbone, we extract mask proposals per frame and formulate the matching between object templates and proposals at one time step as a linear assignment problem where the cost matrix is predicted by a CNN. We propose a differentiable matching layer by unrolling a projected gradient descent algorithm in which the projection exploits the Dykstra's algorithm. We prove that under mild conditions, the matching is guaranteed to converge to the optimum. In practice, it performs similarly to the Hungarian algorithm during inference. Meanwhile, we can back-propagate through it to learn the cost matrix. After matching, a refinement head is leveraged to improve the quality of the matched mask. Our DMM-Net achieves competitive results on the largest video object segmentation dataset YouTube-VOS. On DAVIS 2017, DMM-Net achieves the best performance without online learning on the first frames. Without any fine-tuning, DMM-Net performs comparably to state-of-the-art methods on SegTrack v2 dataset. At last, our matching layer is very simple to implement; we attach the PyTorch code ($<50$ lines) in the supplementary material. Our code is released at https://github.com/ZENGXH/DMM_Net.

Yuwen Xiong, Renjie Liao, Hengshuang Zhao et al.

In this paper, we propose a unified panoptic segmentation network (UPSNet) for tackling the newly proposed panoptic segmentation task. On top of a single backbone residual network, we first design a deformable convolution based semantic segmentation head and a Mask R-CNN style instance segmentation head which solve these two subtasks simultaneously. More importantly, we introduce a parameter-free panoptic head which solves the panoptic segmentation via pixel-wise classification. It first leverages the logits from the previous two heads and then innovatively expands the representation for enabling prediction of an extra unknown class which helps better resolve the conflicts between semantic and instance segmentation. Additionally, it handles the challenge caused by the varying number of instances and permits back propagation to the bottom modules in an end-to-end manner. Extensive experimental results on Cityscapes, COCO and our internal dataset demonstrate that our UPSNet achieves state-of-the-art performance with much faster inference. Code has been made available at: https://github.com/uber-research/UPSNet

Renjie Liao, Zhizhen Zhao, Raquel Urtasun et al.

We propose the Lanczos network (LanczosNet), which uses the Lanczos algorithm to construct low rank approximations of the graph Laplacian for graph convolution. Relying on the tridiagonal decomposition of the Lanczos algorithm, we not only efficiently exploit multi-scale information via fast approximated computation of matrix power but also design learnable spectral filters. Being fully differentiable, LanczosNet facilitates both graph kernel learning as well as learning node embeddings. We show the connection between our LanczosNet and graph based manifold learning methods, especially the diffusion maps. We benchmark our model against several recent deep graph networks on citation networks and QM8 quantum chemistry dataset. Experimental results show that our model achieves the state-of-the-art performance in most tasks. Code is released at: \url{https://github.com/lrjconan/LanczosNetwork}.

Lisa Zhang, Gregory Rosenblatt, Ethan Fetaya et al.

Synthesizing programs using example input/outputs is a classic problem in artificial intelligence. We present a method for solving Programming By Example (PBE) problems by using a neural model to guide the search of a constraint logic programming system called miniKanren. Crucially, the neural model uses miniKanren's internal representation as input; miniKanren represents a PBE problem as recursive constraints imposed by the provided examples. We explore Recurrent Neural Network and Graph Neural Network models. We contribute a modified miniKanren, drivable by an external agent, available at https://github.com/xuexue/neuralkanren. We show that our neural-guided approach using constraints can synthesize programs faster in many cases, and importantly, can generalize to larger problems.

Renjie Liao, Yuwen Xiong, Ethan Fetaya et al.

In this paper, we revisit the recurrent back-propagation (RBP) algorithm, discuss the conditions under which it applies as well as how to satisfy them in deep neural networks. We show that RBP can be unstable and propose two variants based on conjugate gradient on the normal equations (CG-RBP) and Neumann series (Neumann-RBP). We further investigate the relationship between Neumann-RBP and back propagation through time (BPTT) and its truncated version (TBPTT). Our Neumann-RBP has the same time complexity as TBPTT but only requires constant memory, whereas TBPTT's memory cost scales linearly with the number of truncation steps. We examine all RBP variants along with BPTT and TBPTT in three different application domains: associative memory with continuous Hopfield networks, document classification in citation networks using graph neural networks and hyperparameter optimization for fully connected networks. All experiments demonstrate that RBPs, especially the Neumann-RBP variant, are efficient and effective for optimizing convergent recurrent neural networks. Code is released at: \url{https://github.com/lrjconan/RBP}.

Yuxiang Fu, Qi Yan, Lele Wang et al.

In this paper, we address the problem of human trajectory forecasting, which aims to predict the inherently multi-modal future movements of humans based on their past trajectories and other contextual cues. We propose a novel motion prediction conditional flow matching model, termed MoFlow, to predict K-shot future trajectories for all agents in a given scene. We design a novel flow matching loss function that not only ensures at least one of the $K$ sets of future trajectories is accurate but also encourages all $K$ sets of future trajectories to be diverse and plausible. Furthermore, by leveraging the implicit maximum likelihood estimation (IMLE), we propose a novel distillation method for flow models that only requires samples from the teacher model. Extensive experiments on the real-world datasets, including SportVU NBA games, ETH-UCY, and SDD, demonstrate that both our teacher flow model and the IMLE-distilled student model achieve state-of-the-art performance. These models can generate diverse trajectories that are physically and socially plausible. Moreover, our one-step student model is $\textbf{100}$ times faster than the teacher flow model during sampling. The code, model, and data are available at our project page: https://moflow-imle.github.io

Guanlong Jiao, Biqing Huang, Kuan-Chieh Wang et al.

Flow matching models have emerged as a strong alternative to diffusion models, but existing inversion and editing methods designed for diffusion are often ineffective or inapplicable to them. The straight-line, non-crossing trajectories of flow models pose challenges for diffusion-based approaches but also open avenues for novel solutions. In this paper, we introduce a predictor-corrector-based framework for inversion and editing in flow models. First, we propose Uni-Inv, an effective inversion method designed for accurate reconstruction. Building on this, we extend the concept of delayed injection to flow models and introduce Uni-Edit, a region-aware, robust image editing approach. Our methodology is tuning-free, model-agnostic, efficient, and effective, enabling diverse edits while ensuring strong preservation of edit-irrelevant regions. Extensive experiments across various generative models demonstrate the superiority and generalizability of Uni-Inv and Uni-Edit, even under low-cost settings. Project page: https://uniedit-flow.github.io/

Wenliang Liu, Guanding Yu, Lele Wang et al.

We study the Out-of-Distribution (OOD) generalization in machine learning and propose a general framework that establishes information-theoretic generalization bounds. Our framework interpolates freely between Integral Probability Metric (IPM) and $f$-divergence, which naturally recovers some known results (including Wasserstein- and KL-bounds), as well as yields new generalization bounds. Additionally, we show that our framework admits an optimal transport interpretation. When evaluated in two concrete examples, the proposed bounds either strictly improve upon existing bounds in some cases or match the best existing OOD generalization bounds. Moreover, by focusing on $f$-divergence and combining it with the Conditional Mutual Information (CMI) methods, we derive a family of CMI-based generalization bounds, which include the state-of-the-art ICIMI bound as a special instance. Finally, leveraging these findings, we analyze the generalization of the Stochastic Gradient Langevin Dynamics (SGLD) algorithm, showing that our derived generalization bounds outperform existing information-theoretic generalization bounds in certain scenarios.

Bi'an Du, Wei Hu, Renjie Liao

Consistency Models (CMs) have significantly accelerated the sampling process in diffusion models, yielding impressive results in synthesizing high-resolution images. To explore and extend these advancements to point-cloud-based 3D shape generation, we propose a novel Multi-scale Latent Point Consistency Model (MLPCM). Our MLPCM follows a latent diffusion framework and introduces hierarchical levels of latent representations, ranging from point-level to super-point levels, each corresponding to a different spatial resolution. We design a multi-scale latent integration module along with 3D spatial attention to effectively denoise the point-level latent representations conditioned on those from multiple super-point levels. Additionally, we propose a latent consistency model, learned through consistency distillation, that compresses the prior into a one-step generator. This significantly improves sampling efficiency while preserving the performance of the original teacher model. Extensive experiments on standard benchmarks ShapeNet and ShapeNet-Vol demonstrate that MLPCM achieves a 100x speedup in the generation process, while surpassing state-of-the-art diffusion models in terms of both shape quality and diversity.

Bicheng Xu, Qi Yan, Renjie Liao et al.

We introduce a framework for joint grounded scene graph - image generation, a challenging task involving high-dimensional, multi-modal structured data. To effectively model this complex joint distribution, we adopt a factorized approach: first generating a grounded scene graph, followed by image generation conditioned on the generated grounded scene graph. While conditional image generation has been widely explored in the literature, our primary focus is on the generation of grounded scene graphs from noise, which provides efficient and interpretable control over the image generation process. This task requires generating plausible grounded scene graphs with heterogeneous attributes for both nodes (objects) and edges (relations among objects), encompassing continuous attributes (e.g., object bounding boxes) and discrete attributes (e.g., object and relation categories). To address this challenge, we introduce DiffuseSG, a novel diffusion model that jointly models the heterogeneous node and edge attributes. We explore different encoding strategies to effectively handle the categorical data. Leveraging a graph transformer as the denoiser, DiffuseSG progressively refines grounded scene graph representations in a continuous space before discretizing them to generate structured outputs. Additionally, we introduce an IoU-based regularization term to enhance empirical performance. Our model outperforms existing methods in grounded scene graph generation on the VG and COCO-Stuff datasets, excelling in both standard and newly introduced metrics that more accurately capture the task's complexity. Furthermore, we demonstrate the broader applicability of DiffuseSG in two important downstream tasks: 1) achieving superior results in a range of grounded scene graph completion tasks, and 2) enhancing grounded scene graph detection models by leveraging additional training samples generated by DiffuseSG.

Qi Yan, Brian Zhang, Yutong Zhang et al.

Efficient and accurate motion prediction is crucial for ensuring safety and informed decision-making in autonomous driving, particularly under dynamic real-world conditions that necessitate multi-modal forecasts. We introduce TrajFlow, a novel flow matching-based motion prediction framework that addresses the scalability and efficiency challenges of existing generative trajectory prediction methods. Unlike conventional generative approaches that employ i.i.d. sampling and require multiple inference passes to capture diverse outcomes, TrajFlow predicts multiple plausible future trajectories in a single pass, significantly reducing computational overhead while maintaining coherence across predictions. Moreover, we propose a ranking loss based on the Plackett-Luce distribution to improve uncertainty estimation of predicted trajectories. Additionally, we design a self-conditioning training technique that reuses the model's own predictions to construct noisy inputs during a second forward pass, thereby improving generalization and accelerating inference. Extensive experiments on the large-scale Waymo Open Motion Dataset (WOMD) demonstrate that TrajFlow achieves state-of-the-art performance across various key metrics, underscoring its effectiveness for safety-critical autonomous driving applications. The code and other details are available on the project website https://traj-flow.github.io/.

Robin Yadav, Qi Yan, Guy Wolf et al.

A fundamental problem in organic chemistry is identifying and predicting the series of reactions that synthesize a desired target product molecule. Due to the combinatorial nature of the chemical search space, single-step reactant prediction -- i.e. single-step retrosynthesis -- remains challenging even for existing state-of-the-art template-free generative approaches to produce an accurate yet diverse set of feasible reactions. In this paper, we model single-step retrosynthesis planning and introduce RETRO SYNFLOW (RSF) a discrete flow-matching framework that builds a Markov bridge between the prescribed target product molecule and the reactant molecule. In contrast to past approaches, RSF employs a reaction center identification step to produce intermediate structures known as synthons as a more informative source distribution for the discrete flow. To further enhance diversity and feasibility of generated samples, we employ Feynman-Kac steering with Sequential Monte Carlo based resampling to steer promising generations at inference using a new reward oracle that relies on a forward-synthesis model. Empirically, we demonstrate \nameshort achieves $60.0 \%$ top-1 accuracy, which outperforms the previous SOTA by $20 \%$. We also substantiate the benefits of steering at inference and demonstrate that FK-steering improves top-$5$ round-trip accuracy by $19 \%$ over prior template-free SOTA methods, all while preserving competitive top-$k$ accuracy results.

Sadegh Mahdavi, Branislav Kisacanin, Shubham Toshniwal et al.

Large language models have achieved remarkable success on final-answer mathematical problems, largely due to the ease of applying reinforcement learning with verifiable rewards. However, the reasoning underlying these solutions is often flawed. Advancing to rigorous proof-based mathematics requires reliable proof verification capabilities. We begin by analyzing multiple evaluation setups and show that focusing on a single benchmark can lead to brittle or misleading conclusions. To address this, we evaluate both proof-based and final-answer reasoning to obtain a more reliable measure of model performance. We then scale two major generative verification methods (GenSelect and LLM-as-a-Judge) to millions of tokens and identify their combination as the most effective framework for solution verification and selection. We further show that the choice of prompt for LLM-as-a-Judge significantly affects the model's performance, but reinforcement learning can reduce this sensitivity. However, despite improving proof-level metrics, reinforcement learning does not enhance final-answer precision, indicating that current models often reward stylistic or procedural correctness rather than mathematical validity. Our results establish practical guidelines for designing and evaluating scalable proof-verification and selection systems.

Liang Hou, Yuan Gao, Boyuan Jiang et al.

Diffusion models have achieved remarkable success in generative modeling. However, this study confirms the existence of overfitting in diffusion model training, particularly in data-limited regimes. To address this challenge, we propose Score Augmentation (ScoreAug), a novel data augmentation framework specifically designed for diffusion models. Unlike conventional augmentation approaches that operate on clean data, ScoreAug applies transformations to noisy data, aligning with the inherent denoising mechanism of diffusion. Crucially, ScoreAug further requires the denoiser to predict the augmentation of the original target. This design establishes an equivariant learning objective, enabling the denoiser to learn scores across varied denoising spaces, thereby realizing what we term score augmentation. We also theoretically analyze the relationship between scores in different spaces under general transformations. In experiments, we extensively validate ScoreAug on multiple benchmarks including CIFAR-10, FFHQ, AFHQv2, and ImageNet, with results demonstrating significant performance improvements over baselines. Notably, ScoreAug effectively mitigates overfitting across diverse scenarios, such as varying data scales and model capacities, while exhibiting stable convergence properties. Another advantage of ScoreAug over standard data augmentation lies in its ability to circumvent data leakage issues under certain conditions. Furthermore, we show that ScoreAug can be synergistically combined with traditional data augmentation techniques to achieve additional performance gains.

Yuanpei Gao, Qi Yan, Yan Leng et al.

While deep learning methods have achieved strong performance in time series prediction, their black-box nature and inability to explicitly model underlying stochastic processes often limit their generalization to non-stationary data, especially in the presence of abrupt changes. In this work, we introduce Neural MJD, a neural network based non-stationary Merton jump diffusion (MJD) model. Our model explicitly formulates forecasting as a stochastic differential equation (SDE) simulation problem, combining a time-inhomogeneous Itô diffusion to capture non-stationary stochastic dynamics with a time-inhomogeneous compound Poisson process to model abrupt jumps. To enable tractable learning, we introduce a likelihood truncation mechanism that caps the number of jumps within small time intervals and provide a theoretical error bound for this approximation. Additionally, we propose an Euler-Maruyama with restart solver, which achieves a provably lower error bound in estimating expected states and reduced variance compared to the standard solver. Experiments on both synthetic and real-world datasets demonstrate that Neural MJD consistently outperforms state-of-the-art deep learning and statistical learning methods.

Jia Jun Cheng Xian, Sadegh Mahdavi, Renjie Liao et al.

Generative models such as diffusion models have achieved remarkable success in state-of-the-art image and text tasks. Recently, score-based diffusion models have extended their success beyond image generation, showing competitive performance with discriminative methods in image {\em classification} tasks~\cite{zimmermann2021score}. However, their application to classification in the {\em graph} domain, which presents unique challenges such as complex topologies, remains underexplored. We show how graph diffusion models can be applied for graph classification. We find that to achieve competitive classification accuracy, score-based graph diffusion models should be trained with a novel training objective that is tailored to graph classification. In experiments with a sampling-based inference method, our discriminative training objective achieves state-of-the-art graph classification accuracy.

Wenyuan Zeng, Ming Liang, Renjie Liao et al.

Forecasting the future behaviors of dynamic actors is an important task in many robotics applications such as self-driving. It is extremely challenging as actors have latent intentions and their trajectories are governed by complex interactions between the other actors, themselves, and the maps. In this paper, we propose LaneRCNN, a graph-centric motion forecasting model. Importantly, relying on a specially designed graph encoder, we learn a local lane graph representation per actor (LaneRoI) to encode its past motions and the local map topology. We further develop an interaction module which permits efficient message passing among local graph representations within a shared global lane graph. Moreover, we parameterize the output trajectories based on lane graphs, a more amenable prediction parameterization. Our LaneRCNN captures the actor-to-actor and the actor-to-map relations in a distributed and map-aware manner. We demonstrate the effectiveness of our approach on the large-scale Argoverse Motion Forecasting Benchmark. We achieve the 1st place on the leaderboard and significantly outperform previous best results.

Alexander Cui, Sergio Casas, Abbas Sadat et al.

In this paper, we present LookOut, a novel autonomy system that perceives the environment, predicts a diverse set of futures of how the scene might unroll and estimates the trajectory of the SDV by optimizing a set of contingency plans over these future realizations. In particular, we learn a diverse joint distribution over multi-agent future trajectories in a traffic scene that covers a wide range of future modes with high sample efficiency while leveraging the expressive power of generative models. Unlike previous work in diverse motion forecasting, our diversity objective explicitly rewards sampling future scenarios that require distinct reactions from the self-driving vehicle for improved safety. Our contingency planner then finds comfortable and non-conservative trajectories that ensure safe reactions to a wide range of future scenarios. Through extensive evaluations, we show that our model demonstrates significantly more diverse and sample-efficient motion forecasting in a large-scale self-driving dataset as well as safer and less-conservative motion plans in long-term closed-loop simulations when compared to current state-of-the-art models.

Katie Luo, Sergio Casas, Renjie Liao et al.

In this paper, we address the important problem in self-driving of forecasting multi-pedestrian motion and their shared scene occupancy map, critical for safe navigation. Our contributions are two-fold. First, we advocate for predicting both the individual motions as well as the scene occupancy map in order to effectively deal with missing detections caused by postprocessing, e.g., confidence thresholding and non-maximum suppression. Second, we propose a Scene-Actor Graph Neural Network (SA-GNN) which preserves the relative spatial information of pedestrians via 2D convolution, and captures the interactions among pedestrians within the same scene, including those that have not been detected, via message passing. On two large-scale real-world datasets, nuScenes and ATG4D, we showcase that our scene-occupancy predictions are more accurate and better calibrated than those from state-of-the-art motion forecasting methods, while also matching their performance in pedestrian motion forecasting metrics.

Renjie Liao, Raquel Urtasun, Richard Zemel

In this paper, we derive generalization bounds for the two primary classes of graph neural networks (GNNs), namely graph convolutional networks (GCNs) and message passing GNNs (MPGNNs), via a PAC-Bayesian approach. Our result reveals that the maximum node degree and spectral norm of the weights govern the generalization bounds of both models. We also show that our bound for GCNs is a natural generalization of the results developed in arXiv:1707.09564v2 [cs.LG] for fully-connected and convolutional neural networks. For message passing GNNs, our PAC-Bayes bound improves over the Rademacher complexity based bound in arXiv:2002.06157v1 [cs.LG], showing a tighter dependency on the maximum node degree and the maximum hidden dimension. The key ingredients of our proofs are a perturbation analysis of GNNs and the generalization of PAC-Bayes analysis to non-homogeneous GNNs. We perform an empirical study on several real-world graph datasets and verify that our PAC-Bayes bound is tighter than others.

Xiaojuan Qi, Zhengzhe Liu, Renjie Liao et al.

In this paper, we propose a geometric neural network with edge-aware refinement (GeoNet++) to jointly predict both depth and surface normal maps from a single image. Building on top of two-stream CNNs, GeoNet++ captures the geometric relationships between depth and surface normals with the proposed depth-to-normal and normal-to-depth modules. In particular, the "depth-to-normal" module exploits the least square solution of estimating surface normals from depth to improve their quality, while the "normal-to-depth" module refines the depth map based on the constraints on surface normals through kernel regression. Boundary information is exploited via an edge-aware refinement module. GeoNet++ effectively predicts depth and surface normals with strong 3D consistency and sharp boundaries resulting in better reconstructed 3D scenes. Note that GeoNet++ is generic and can be used in other depth/normal prediction frameworks to improve the quality of 3D reconstruction and pixel-wise accuracy of depth and surface normals. Furthermore, we propose a new 3D geometric metric (3DGM) for evaluating depth prediction in 3D. In contrast to current metrics that focus on evaluating pixel-wise error/accuracy, 3DGM measures whether the predicted depth can reconstruct high-quality 3D surface normals. This is a more natural metric for many 3D application domains. Our experiments on NYUD-V2 and KITTI datasets verify that GeoNet++ produces fine boundary details, and the predicted depth can be used to reconstruct high-quality 3D surfaces. Code has been made publicly available.

Wenyuan Zeng, Shenlong Wang, Renjie Liao et al.

In this paper, we propose the Deep Structured self-Driving Network (DSDNet), which performs object detection, motion prediction, and motion planning with a single neural network. Towards this goal, we develop a deep structured energy based model which considers the interactions between actors and produces socially consistent multimodal future predictions. Furthermore, DSDNet explicitly exploits the predicted future distributions of actors to plan a safe maneuver by using a structured planning cost. Our sample-based formulation allows us to overcome the difficulty in probabilistic inference of continuous random variables. Experiments on a number of large-scale self driving datasets demonstrate that our model significantly outperforms the state-of-the-art.

Kelvin Wong, Qiang Zhang, Ming Liang et al.

We present a novel method for testing the safety of self-driving vehicles in simulation. We propose an alternative to sensor simulation, as sensor simulation is expensive and has large domain gaps. Instead, we directly simulate the outputs of the self-driving vehicle's perception and prediction system, enabling realistic motion planning testing. Specifically, we use paired data in the form of ground truth labels and real perception and prediction outputs to train a model that predicts what the online system will produce. Importantly, the inputs to our system consists of high definition maps, bounding boxes, and trajectories, which can be easily sketched by a test engineer in a matter of minutes. This makes our approach a much more scalable solution. Quantitative results on two large-scale datasets demonstrate that we can realistically test motion planning using our simulations.

Ming Liang, Bin Yang, Rui Hu et al.

We propose a motion forecasting model that exploits a novel structured map representation as well as actor-map interactions. Instead of encoding vectorized maps as raster images, we construct a lane graph from raw map data to explicitly preserve the map structure. To capture the complex topology and long range dependencies of the lane graph, we propose LaneGCN which extends graph convolutions with multiple adjacency matrices and along-lane dilation. To capture the complex interactions between actors and maps, we exploit a fusion network consisting of four types of interactions, actor-to-lane, lane-to-lane, lane-to-actor and actor-to-actor. Powered by LaneGCN and actor-map interactions, our model is able to predict accurate and realistic multi-modal trajectories. Our approach significantly outperforms the state-of-the-art on the large scale Argoverse motion forecasting benchmark.

Sergio Casas, Cole Gulino, Simon Suo et al.

In order to plan a safe maneuver an autonomous vehicle must accurately perceive its environment, and understand the interactions among traffic participants. In this paper, we aim to learn scene-consistent motion forecasts of complex urban traffic directly from sensor data. In particular, we propose to characterize the joint distribution over future trajectories via an implicit latent variable model. We model the scene as an interaction graph and employ powerful graph neural networks to learn a distributed latent representation of the scene. Coupled with a deterministic decoder, we obtain trajectory samples that are consistent across traffic participants, achieving state-of-the-art results in motion forecasting and interaction understanding. Last but not least, we demonstrate that our motion forecasts result in safer and more comfortable motion planning.

Beier Zhu, Chunze Lin, Quan Wang et al.

In this paper, we propose a fast and accurate coordinate regression method for face alignment. Unlike most existing facial landmark regression methods which usually employ fully connected layers to convert feature maps into landmark coordinate, we present a structure coherence component to explicitly take the relation among facial landmarks into account. Due to the geometric structure of human face, structure coherence between different facial parts provides important cues for effectively localizing facial landmarks. However, the dense connection in the fully connected layers overuses such coherence, making the important cues unable to be distinguished from all connections. Instead, our structure coherence component leverages a dynamic sparse graph structure to passing features among the most related landmarks. Furthermore, we propose a novel objective function, named Soft Wing loss, to improve the accuracy. Extensive experiments on three popular benchmarks, including WFLW, COFW and 300W, demonstrate the effectiveness of the proposed method, achieving state-of-the-art performance with fast speed. Our approach is especially robust to challenging cases resulting in impressively low failure rate (0% and 2.88%) in COFW and WFLW datasets.

Avishek Joey Bose, Ariella Smofsky, Renjie Liao et al.

The choice of approximate posterior distributions plays a central role in stochastic variational inference (SVI). One effective solution is the use of normalizing flows \cut{defined on Euclidean spaces} to construct flexible posterior distributions. However, one key limitation of existing normalizing flows is that they are restricted to the Euclidean space and are ill-equipped to model data with an underlying hierarchical structure. To address this fundamental limitation, we present the first extension of normalizing flows to hyperbolic spaces. We first elevate normalizing flows to hyperbolic spaces using coupling transforms defined on the tangent bundle, termed Tangent Coupling ($\mathcal{TC}$). We further introduce Wrapped Hyperboloid Coupling ($\mathcal{W}\mathbb{H}C$), a fully invertible and learnable transformation that explicitly utilizes the geometric structure of hyperbolic spaces, allowing for expressive posteriors while being efficient to sample from. We demonstrate the efficacy of our novel normalizing flow over hyperbolic VAEs and Euclidean normalizing flows. Our approach achieves improved performance on density estimation, as well as reconstruction of real-world graph data, which exhibit a hierarchical structure. Finally, we show that our approach can be used to power a generative model over hierarchical data using hyperbolic latent variables.

Yang Song, Chenlin Meng, Renjie Liao et al.

Feedforward computation, such as evaluating a neural network or sampling from an autoregressive model, is ubiquitous in machine learning. The sequential nature of feedforward computation, however, requires a strict order of execution and cannot be easily accelerated with parallel computing. To enable parallelization, we frame the task of feedforward computation as solving a system of nonlinear equations. We then propose to find the solution using a Jacobi or Gauss-Seidel fixed-point iteration method, as well as hybrid methods of both. Crucially, Jacobi updates operate independently on each equation and can be executed in parallel. Our method is guaranteed to give exactly the same values as the original feedforward computation with a reduced (or equal) number of parallelizable iterations, and hence reduced time given sufficient parallel computing power. Experimentally, we demonstrate the effectiveness of our approach in accelerating (i) backpropagation of RNNs, (ii) evaluation of DenseNets, and (iii) autoregressive sampling of MADE and PixelCNN++, with speedup factors between 2.1 and 26 under various settings.

Sergio Casas, Cole Gulino, Renjie Liao et al.

In this paper, we tackle the problem of relational behavior forecasting from sensor data. Towards this goal, we propose a novel spatially-aware graph neural network (SpAGNN) that models the interactions between agents in the scene. Specifically, we exploit a convolutional neural network to detect the actors and compute their initial states. A graph neural network then iteratively updates the actor states via a message passing process. Inspired by Gaussian belief propagation, we design the messages to be spatially-transformed parameters of the output distributions from neighboring agents. Our model is fully differentiable, thus enabling end-to-end training. Importantly, our probabilistic predictions can model uncertainty at the trajectory level. We demonstrate the effectiveness of our approach by achieving significant improvements over the state-of-the-art on two real-world self-driving datasets: ATG4D and nuScenes.

Ajay Jain, Sergio Casas, Renjie Liao et al.

Self-driving vehicles plan around both static and dynamic objects, applying predictive models of behavior to estimate future locations of the objects in the environment. However, future behavior is inherently uncertain, and models of motion that produce deterministic outputs are limited to short timescales. Particularly difficult is the prediction of human behavior. In this work, we propose the discrete residual flow network (DRF-Net), a convolutional neural network for human motion prediction that captures the uncertainty inherent in long-range motion forecasting. In particular, our learned network effectively captures multimodal posteriors over future human motion by predicting and updating a discretized distribution over spatial locations. We compare our model against several strong competitors and show that our model outperforms all baselines.

Yuwen Xiong, Mengye Ren, Renjie Liao et al.

Point clouds are the native output of many real-world 3D sensors. To borrow the success of 2D convolutional network architectures, a majority of popular 3D perception models voxelize the points, which can result in a loss of local geometric details that cannot be recovered. In this paper, we propose a novel learnable convolution layer for processing 3D point cloud data directly. Instead of discretizing points into fixed voxels, we deform our learnable 3D filters to match with the point cloud shape. We propose to combine voxelized backbone networks with our deformable filter layer at 1) the network input stream and 2) the output prediction layers to enhance point level reasoning. We obtain state-of-the-art results on LiDAR semantic segmentation and producing a significant gain in performance on LiDAR object detection.