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Graph Transformers are popular neural networks that extend the well-known Transformer architecture to the graph domain. These architectures operate by applying self-attention on graph nodes and incorporating graph structure through the use of positional encodings (e.g., Laplacian positional encoding) or structural encodings (e.g., random-walk structural encoding). The quality of such encodings is critical, since they provide the necessary $\textit{graph inductive biases}$ to condition the model on graph structure. In this work, we propose $\textit{motif structural encoding}$ (MoSE) as a flexible and powerful structural encoding framework based on counting graph homomorphisms. Theoretically, we compare the expressive power of MoSE to random-walk structural encoding and relate both encodings to the expressive power of standard message passing neural networks. Empirically, we observe that MoSE outperforms other well-known positional and structural encodings across a range of architectures, and it achieves state-of-the-art performance on widely studied molecular property prediction datasets.

Recent advancements in diffusion models have significantly enhanced the quality of video generation. However, fine-grained control over camera pose remains a challenge. While U-Net-based models have shown promising results for camera control, transformer-based diffusion models (DiT)-the preferred architecture for large-scale video generation - suffer from severe degradation in camera motion accuracy. In this paper, we investigate the underlying causes of this issue and propose solutions tailored to DiT architectures. Our study reveals that camera control performance depends heavily on the choice of conditioning methods rather than camera pose representations that is commonly believed. To address the persistent motion degradation in DiT, we introduce Camera Motion Guidance (CMG), based on classifier-free guidance, which boosts camera control by over 400%. Additionally, we present a sparse camera control pipeline, significantly simplifying the process of specifying camera poses for long videos. Our method universally applies to both U-Net and DiT models, offering improved camera control for video generation tasks.

Traditional query answering over knowledge graphs -- or broadly over relational data -- is one of the most fundamental problems in data management. Motivated by the incompleteness of modern knowledge graphs, a new setup for query answering has emerged, where the goal is to predict answers that do not necessarily appear in the knowledge graph, but are present in its completion. In this work, we propose AnyCQ, a graph neural network model that can classify answers to any conjunctive query on any knowledge graph, following training. At the core of our framework lies a graph neural network model trained using a reinforcement learning objective to answer Boolean queries. Our approach and problem setup differ from existing query answering studies in multiple dimensions. First, we focus on the problem of query answer classification: given a query and a set of possible answers, classify these proposals as true or false relative to the complete knowledge graph. Second, we study the problem of query answer retrieval: given a query, retrieve an answer to the query relative to the complete knowledge graph or decide that no correct solutions exist. Trained on simple, small instances, AnyCQ can generalize to large queries of arbitrary structure, reliably classifying and retrieving answers to samples where existing approaches fail, which is empirically validated on new and challenging benchmarks. Furthermore, we demonstrate that our AnyCQ models effectively transfer to out-of-distribution knowledge graphs, when equipped with a relevant link predictor, highlighting their potential to serve as a general engine for query answering.

In developing medical interventions using untethered milli- and microrobots, ensuring safety and effectiveness relies on robust methods for detection, real-time tracking, and precise localization within the body. However, the inherent non-transparency of the human body poses a significant obstacle, limiting robot detection primarily to specialized imaging systems such as X-ray fluoroscopy, which often lack crucial anatomical details. Consequently, the robot operator (human or machine) would encounter severe challenges in accurately determining the location of the robot and steering its motion. This study explores the feasibility of circumventing this challenge by creating a simulation environment that contains the precise digital replica (virtual twin) of a model microrobot operational workspace. Synchronizing coordinate systems between the virtual and real worlds and continuously integrating microrobot position data from the image stream into the virtual twin allows the microrobot operator to control navigation in the virtual world. We validate this concept by demonstrating the tracking and steering of a mobile magnetic robot in confined phantoms with high temporal resolution (< 100 ms, with an average of ~20 ms) visual feedback. Additionally, our object detection-based localization approach offers the potential to reduce overall patient exposure to X-ray doses during continuous microrobot tracking without compromising tracking accuracy. Ultimately, we address a critical gap in developing image-guided remote interventions with untethered medical microrobots, particularly for near-future applications in animal models and human patients.

Immersive displays are advancing rapidly in terms of delivering perceptually realistic images by utilizing emerging perceptual graphics methods such as foveated rendering. In practice, multiple such methods need to be performed sequentially for enhanced perceived quality. However, the limited power and computational resources of the devices that drive immersive displays make it challenging to deploy multiple perceptual models simultaneously. We address this challenge by proposing a computationally-lightweight, text-guided, learned multitasking perceptual graphics model. Given RGB input images, our model outputs perceptually enhanced images by performing one or more perceptual tasks described by the provided text prompts. Our model supports a variety of perceptual tasks, including foveated rendering, dynamic range enhancement, image denoising, and chromostereopsis, through multitask learning. Uniquely, a single inference step of our model supports different permutations of these perceptual tasks at different prompted rates (i.e., mildly, lightly), eliminating the need for daisy-chaining multiple models to get the desired perceptual effect. We train our model on our new dataset of source and perceptually enhanced images, and their corresponding text prompts. We evaluate our model's performance on embedded platforms and validate the perceptual quality of our model through a user study. Our method achieves on-par quality with the state-of-the-art task-specific methods using a single inference step, while offering faster inference speeds and flexibility to blend effects at various intensities.

Gram staining has been one of the most frequently used staining protocols in microbiology for over a century, utilized across various fields, including diagnostics, food safety, and environmental monitoring. Its manual procedures make it vulnerable to staining errors and artifacts due to, e.g., operator inexperience and chemical variations. Here, we introduce virtual Gram staining of label-free bacteria using a trained deep neural network that digitally transforms darkfield images of unstained bacteria into their Gram-stained equivalents matching brightfield image contrast. After a one-time training effort, the virtual Gram staining model processes an axial stack of darkfield microscopy images of label-free bacteria (never seen before) to rapidly generate Gram staining, bypassing several chemical steps involved in the conventional staining process. We demonstrated the success of the virtual Gram staining workflow on label-free bacteria samples containing Escherichia coli and Listeria innocua by quantifying the staining accuracy of the virtual Gram staining model and comparing the chromatic and morphological features of the virtually stained bacteria against their chemically stained counterparts. This virtual bacteria staining framework effectively bypasses the traditional Gram staining protocol and its challenges, including stain standardization, operator errors, and sensitivity to chemical variations., Comment: 25 Pages, 5 Figures

Participatory design initiatives, especially within the realm of digital civics, are often integrated and co-developed with the very citizens and communities they intend to assist. Digital civics research aims to create positive social change using a variety of digital technologies. These research projects commonly adopt various embedded processes, such as commissioning models \cite{dcitizensproj22}. Despite the adoption of this process within a range of domains, there isn't currently a framework for best practices and accountability procedures to ensure we engage with citizens ethically and ensure the sustainability of our projects. This workshop aims to provide a space to start collaboratively constructing a dynamic framework of best practices, laying the groundwork for the future of sustainable embedded research processes. The overarching goal is to foster discussions and share insights that contribute to developing effective practices, ensuring the longevity and impact of participatory digital civics projects.

We present a simple, modular, and generic method that upsamples coarse 3D models by adding geometric and appearance details. While generative 3D models now exist, they do not yet match the quality of their counterparts in image and video domains. We demonstrate that it is possible to directly repurpose existing (pretrained) video models for 3D super-resolution and thus sidestep the problem of the shortage of large repositories of high-quality 3D training models. We describe how to repurpose video upsampling models, which are not 3D consistent, and combine them with 3D consolidation to produce 3D-consistent results. As output, we produce high quality Gaussian Splat models, which are object centric and effective. Our method is category agnostic and can be easily incorporated into existing 3D workflows. We evaluate our proposed SuperGaussian on a variety of 3D inputs, which are diverse both in terms of complexity and representation (e.g., Gaussian Splats or NeRFs), and demonstrate that our simple method significantly improves the fidelity of the final 3D models. Check our project website for details: supergaussian.github.io, Comment: Accepted at ECCV 2024, project website with interactive demo: https://supergaussian.github.io

Message Passing Neural Networks (MPNNs) are a staple of graph machine learning. MPNNs iteratively update each node's representation in an input graph by aggregating messages from the node's neighbors, which necessitates a memory complexity of the order of the number of graph edges. This complexity might quickly become prohibitive for large graphs provided they are not very sparse. In this paper, we propose a novel approach to alleviate this problem by approximating the input graph as an intersecting community graph (ICG) -- a combination of intersecting cliques. The key insight is that the number of communities required to approximate a graph does not depend on the graph size. We develop a new constructive version of the Weak Graph Regularity Lemma to efficiently construct an approximating ICG for any input graph. We then devise an efficient graph learning algorithm operating directly on ICG in linear memory and time with respect to the number of nodes (rather than edges). This offers a new and fundamentally different pipeline for learning on very large non-sparse graphs, whose applicability is demonstrated empirically on node classification tasks and spatio-temporal data processing.

Federated Learning (FL) is commonly used in systems with distributed and heterogeneous devices with access to varying amounts of data and diverse computing and storage capacities. FL training process enables such devices to update the weights of a shared model locally using their local data and then a trusted central server combines all of those models to generate a global model. In this way, a global model is generated while the data remains local to devices to preserve privacy. However, training large models such as Deep Neural Networks (DNNs) on resource-constrained devices can take a prohibitively long time and consume a large amount of energy. In the current process, the low-capacity devices are excluded from the training process, although they might have access to unseen data. To overcome this challenge, we propose a model compression approach that enables heterogeneous devices with varying computing capacities to participate in the FL process. In our approach, the server shares a dense model with all devices to train it: Afterwards, the trained model is gradually compressed to obtain submodels with varying levels of sparsity to be used as suitable initial global models for resource-constrained devices that were not capable of train the first dense model. This results in an increased participation rate of resource-constrained devices while the transferred weights from the previous round of training are preserved. Our validation experiments show that despite reaching about 50 per cent global sparsity, generated submodels maintain their accuracy while can be shared to increase participation by around 50 per cent., Comment: 12 pages, 7 figures, European Conference on Parallel Processing, pp. between 52 and 64, Springer, 2023

Generative modeling over discrete data has recently seen numerous success stories, with applications spanning language modeling, biological sequence design, and graph-structured molecular data. The predominant generative modeling paradigm for discrete data is still autoregressive, with more recent alternatives based on diffusion or flow-matching falling short of their impressive performance in continuous data settings, such as image or video generation. In this work, we introduce Fisher-Flow, a novel flow-matching model for discrete data. Fisher-Flow takes a manifestly geometric perspective by considering categorical distributions over discrete data as points residing on a statistical manifold equipped with its natural Riemannian metric: the $\textit{Fisher-Rao metric}$. As a result, we demonstrate discrete data itself can be continuously reparameterised to points on the positive orthant of the $d$-hypersphere $\mathbb{S}^d_+$, which allows us to define flows that map any source distribution to target in a principled manner by transporting mass along (closed-form) geodesics of $\mathbb{S}^d_+$. Furthermore, the learned flows in Fisher-Flow can be further bootstrapped by leveraging Riemannian optimal transport leading to improved training dynamics. We prove that the gradient flow induced by Fisher-Flow is optimal in reducing the forward KL divergence. We evaluate Fisher-Flow on an array of synthetic and diverse real-world benchmarks, including designing DNA Promoter, and DNA Enhancer sequences. Empirically, we find that Fisher-Flow improves over prior diffusion and flow-matching models on these benchmarks., Comment: NeurIPS 2024

Data driven and learning based solutions for modeling dynamic garments have significantly advanced, especially in the context of digital humans. However, existing approaches often focus on modeling garments with respect to a fixed parametric human body model and are limited to garment geometries that were seen during training. In this work, we take a different approach and model the dynamics of a garment by exploiting its local interactions with the underlying human body. Specifically, as the body moves, we detect local garment-body collisions, which drive the deformation of the garment. At the core of our approach is a mesh-agnostic garment representation and a manifold-aware transformer network design, which together enable our method to generalize to unseen garment and body geometries. We evaluate our approach on a wide variety of garment types and motion sequences and provide competitive qualitative and quantitative results with respect to the state of the art., Comment: EUROGRAPHICS 2024. Project page: https://peizhuoli.github.io/manifold-aware-transformers/ Video: https://www.youtube.com/watch?v=v6FCTHmjyqI

We are witnessing a revolution in conditional image synthesis with the recent success of large scale text-to-image generation methods. This success also opens up new opportunities in controlling the generation and editing process using multi-modal input. While spatial control using cues such as depth, sketch, and other images has attracted a lot of research, we argue that another equally effective modality is audio since sound and sight are two main components of human perception. Hence, we propose a method to enable audio-conditioning in large scale image diffusion models. Our method first maps features obtained from audio clips to tokens that can be injected into the diffusion model in a fashion similar to text tokens. We introduce additional audio-image cross attention layers which we finetune while freezing the weights of the original layers of the diffusion model. In addition to audio conditioned image generation, our method can also be utilized in conjuction with diffusion based editing methods to enable audio conditioned image editing. We demonstrate our method on a wide range of audio and image datasets. We perform extensive comparisons with recent methods and show favorable performance.

We present MatAtlas, a method for consistent text-guided 3D model texturing. Following recent progress we leverage a large scale text-to-image generation model (e.g., Stable Diffusion) as a prior to texture a 3D model. We carefully design an RGB texturing pipeline that leverages a grid pattern diffusion, driven by depth and edges. By proposing a multi-step texture refinement process, we significantly improve the quality and 3D consistency of the texturing output. To further address the problem of baked-in lighting, we move beyond RGB colors and pursue assigning parametric materials to the assets. Given the high-quality initial RGB texture, we propose a novel material retrieval method capitalized on Large Language Models (LLM), enabling editabiliy and relightability. We evaluate our method on a wide variety of geometries and show that our method significantly outperform prior arts. We also analyze the role of each component through a detailed ablation study.

We present a new angle on the expressive power of graph neural networks (GNNs) by studying how the predictions of real-valued GNN classifiers, such as those classifying graphs probabilistically, evolve as we apply them on larger graphs drawn from some random graph model. We show that the output converges to a constant function, which upper-bounds what these classifiers can uniformly express. This strong convergence phenomenon applies to a very wide class of GNNs, including state of the art models, with aggregates including mean and the attention-based mechanism of graph transformers. Our results apply to a broad class of random graph models, including sparse and dense variants of the Erd\H{o}s-R\'enyi model, the stochastic block model, and the Barab\'asi-Albert model. We empirically validate these findings, observing that the convergence phenomenon appears not only on random graphs but also on some real-world graphs., Comment: NeurIPS '24 camera-ready version; 10 body pages, 29 appendix pages, 11 figures

A large body of work has investigated the properties of graph neural networks and identified several limitations, particularly pertaining to their expressive power. Their inability to count certain patterns (e.g., cycles) in a graph lies at the heart of such limitations, since many functions to be learned rely on the ability of counting such patterns. Two prominent paradigms aim to address this limitation by enriching the graph features with subgraph or homomorphism pattern counts. In this work, we show that both of these approaches are sub-optimal in a certain sense and argue for a more fine-grained approach, which incorporates the homomorphism counts of all structures in the ``basis'' of the target pattern. This yields strictly more expressive architectures without incurring any additional overhead in terms of computational complexity compared to existing approaches. We prove a series of theoretical results on node-level and graph-level motif parameters and empirically validate them on standard benchmark datasets., Comment: Proceedings of the Forty-First International Conference on Machine Learning (ICML 2024). Code available at: https://github.com/ejin700/hombasis-gnn

Link prediction with knowledge graphs has been thoroughly studied in graph machine learning, leading to a rich landscape of graph neural network architectures with successful applications. Nonetheless, it remains challenging to transfer the success of these architectures to relational hypergraphs, where the task of link prediction is over $k$-ary relations, which is substantially harder than link prediction with knowledge graphs. In this paper, we propose a framework for link prediction with relational hypergraphs, unlocking applications of graph neural networks to fully relational structures. Theoretically, we conduct a thorough analysis of the expressive power of the resulting model architectures via corresponding relational Weisfeiler-Leman algorithms and also via logical expressiveness. Empirically, we validate the power of the proposed model architectures on various relational hypergraph benchmarks. The resulting model architectures substantially outperform every baseline for inductive link prediction, and lead to state-of-the-art results for transductive link prediction.

Machine learning on graphs, especially using graph neural networks (GNNs), has seen a surge in interest due to the wide availability of graph data across a broad spectrum of disciplines, from life to social and engineering sciences. Despite their practical success, our theoretical understanding of the properties of GNNs remains highly incomplete. Recent theoretical advancements primarily focus on elucidating the coarse-grained expressive power of GNNs, predominantly employing combinatorial techniques. However, these studies do not perfectly align with practice, particularly in understanding the generalization behavior of GNNs when trained with stochastic first-order optimization techniques. In this position paper, we argue that the graph machine learning community needs to shift its attention to developing a balanced theory of graph machine learning, focusing on a more thorough understanding of the interplay of expressive power, generalization, and optimization., Comment: ICML 2024

Traditional 3D content creation tools empower users to bring their imagination to life by giving them direct control over a scene's geometry, appearance, motion, and camera path. Creating computer-generated videos, however, is a tedious manual process, which can be automated by emerging text-to-video diffusion models. Despite great promise, video diffusion models are difficult to control, hindering a user to apply their own creativity rather than amplifying it. To address this challenge, we present a novel approach that combines the controllability of dynamic 3D meshes with the expressivity and editability of emerging diffusion models. For this purpose, our approach takes an animated, low-fidelity rendered mesh as input and injects the ground truth correspondence information obtained from the dynamic mesh into various stages of a pre-trained text-to-image generation model to output high-quality and temporally consistent frames. We demonstrate our approach on various examples where motion can be obtained by animating rigged assets or changing the camera path., Comment: Project page: https://primecai.github.io/generative_rendering/