Jian Tang

Mikhail Galkin, Zhaocheng Zhu, Hongyu Ren et al. · deepmind

Formulating and answering logical queries is a standard communication interface for knowledge graphs (KGs). Alleviating the notorious incompleteness of real-world KGs, neural methods achieved impressive results in link prediction and complex query answering tasks by learning representations of entities, relations, and queries. Still, most existing query answering methods rely on transductive entity embeddings and cannot generalize to KGs containing new entities without retraining the entity embeddings. In this work, we study the inductive query answering task where inference is performed on a graph containing new entities with queries over both seen and unseen entities. To this end, we devise two mechanisms leveraging inductive node and relational structure representations powered by graph neural networks (GNNs). Experimentally, we show that inductive models are able to perform logical reasoning at inference time over unseen nodes generalizing to graphs up to 500% larger than training ones. Exploring the efficiency--effectiveness trade-off, we find the inductive relational structure representation method generally achieves higher performance, while the inductive node representation method is able to answer complex queries in the inference-only regime without any training on queries and scales to graphs of millions of nodes. Code is available at https://github.com/DeepGraphLearning/InductiveQE.

Shaohua Fan, Xiao Wang, Yanhu Mo et al.

Most Graph Neural Networks (GNNs) predict the labels of unseen graphs by learning the correlation between the input graphs and labels. However, by presenting a graph classification investigation on the training graphs with severe bias, surprisingly, we discover that GNNs always tend to explore the spurious correlations to make decision, even if the causal correlation always exists. This implies that existing GNNs trained on such biased datasets will suffer from poor generalization capability. By analyzing this problem in a causal view, we find that disentangling and decorrelating the causal and bias latent variables from the biased graphs are both crucial for debiasing. Inspiring by this, we propose a general disentangled GNN framework to learn the causal substructure and bias substructure, respectively. Particularly, we design a parameterized edge mask generator to explicitly split the input graph into causal and bias subgraphs. Then two GNN modules supervised by causal/bias-aware loss functions respectively are trained to encode causal and bias subgraphs into their corresponding representations. With the disentangled representations, we synthesize the counterfactual unbiased training samples to further decorrelate causal and bias variables. Moreover, to better benchmark the severe bias problem, we construct three new graph datasets, which have controllable bias degrees and are easier to visualize and explain. Experimental results well demonstrate that our approach achieves superior generalization performance over existing baselines. Furthermore, owing to the learned edge mask, the proposed model has appealing interpretability and transferability. Code and data are available at: https://github.com/googlebaba/DisC.

Hanchen Wang, Jean Kaddour, Shengchao Liu et al. · stanford

Graph Self-Supervised Learning (GSSL) provides a robust pathway for acquiring embeddings without expert labelling, a capability that carries profound implications for molecular graphs due to the staggering number of potential molecules and the high cost of obtaining labels. However, GSSL methods are designed not for optimisation within a specific domain but rather for transferability across a variety of downstream tasks. This broad applicability complicates their evaluation. Addressing this challenge, we present "Molecular Graph Representation Evaluation" (MOLGRAPHEVAL), generating detailed profiles of molecular graph embeddings with interpretable and diversified attributes. MOLGRAPHEVAL offers a suite of probing tasks grouped into three categories: (i) generic graph, (ii) molecular substructure, and (iii) embedding space properties. By leveraging MOLGRAPHEVAL to benchmark existing GSSL methods against both current downstream datasets and our suite of tasks, we uncover significant inconsistencies between inferences drawn solely from existing datasets and those derived from more nuanced probing. These findings suggest that current evaluation methodologies fail to capture the entirety of the landscape.

Zhaocheng Zhu, Mikhail Galkin, Zuobai Zhang et al. · deepmind

Answering complex first-order logic (FOL) queries on knowledge graphs is a fundamental task for multi-hop reasoning. Traditional symbolic methods traverse a complete knowledge graph to extract the answers, which provides good interpretation for each step. Recent neural methods learn geometric embeddings for complex queries. These methods can generalize to incomplete knowledge graphs, but their reasoning process is hard to interpret. In this paper, we propose Graph Neural Network Query Executor (GNN-QE), a neural-symbolic model that enjoys the advantages of both worlds. GNN-QE decomposes a complex FOL query into relation projections and logical operations over fuzzy sets, which provides interpretability for intermediate variables. To reason about the missing links, GNN-QE adapts a graph neural network from knowledge graph completion to execute the relation projections, and models the logical operations with product fuzzy logic. Experiments on 3 datasets show that GNN-QE significantly improves over previous state-of-the-art models in answering FOL queries. Meanwhile, GNN-QE can predict the number of answers without explicit supervision, and provide visualizations for intermediate variables.

Mikhail Galkin, Xinyu Yuan, Hesham Mostafa et al. · deepmind

Foundation models in language and vision have the ability to run inference on any textual and visual inputs thanks to the transferable representations such as a vocabulary of tokens in language. Knowledge graphs (KGs) have different entity and relation vocabularies that generally do not overlap. The key challenge of designing foundation models on KGs is to learn such transferable representations that enable inference on any graph with arbitrary entity and relation vocabularies. In this work, we make a step towards such foundation models and present ULTRA, an approach for learning universal and transferable graph representations. ULTRA builds relational representations as a function conditioned on their interactions. Such a conditioning strategy allows a pre-trained ULTRA model to inductively generalize to any unseen KG with any relation vocabulary and to be fine-tuned on any graph. Conducting link prediction experiments on 57 different KGs, we find that the zero-shot inductive inference performance of a single pre-trained ULTRA model on unseen graphs of various sizes is often on par or better than strong baselines trained on specific graphs. Fine-tuning further boosts the performance.

Zhaocheng Zhu, Xinyu Yuan, Mikhail Galkin et al. · deepmind

Reasoning on large-scale knowledge graphs has been long dominated by embedding methods. While path-based methods possess the inductive capacity that embeddings lack, their scalability is limited by the exponential number of paths. Here we present A*Net, a scalable path-based method for knowledge graph reasoning. Inspired by the A* algorithm for shortest path problems, our A*Net learns a priority function to select important nodes and edges at each iteration, to reduce time and memory footprint for both training and inference. The ratio of selected nodes and edges can be specified to trade off between performance and efficiency. Experiments on both transductive and inductive knowledge graph reasoning benchmarks show that A*Net achieves competitive performance with existing state-of-the-art path-based methods, while merely visiting 10% nodes and 10% edges at each iteration. On a million-scale dataset ogbl-wikikg2, A*Net not only achieves a new state-of-the-art result, but also converges faster than embedding methods. A*Net is the first path-based method for knowledge graph reasoning at such scale.

Songtao Liu, Zhengkai Tu, Minkai Xu et al.

Retrosynthetic planning aims to devise a complete multi-step synthetic route from starting materials to a target molecule. Current strategies use a decoupled approach of single-step retrosynthesis models and search algorithms, taking only the product as the input to predict the reactants for each planning step and ignoring valuable context information along the synthetic route. In this work, we propose a novel framework that utilizes context information for improved retrosynthetic planning. We view synthetic routes as reaction graphs and propose to incorporate context through three principled steps: encode molecules into embeddings, aggregate information over routes, and readout to predict reactants. Our approach is the first attempt to utilize in-context learning for retrosynthesis prediction in retrosynthetic planning. The entire framework can be efficiently optimized in an end-to-end fashion and produce more practical and accurate predictions. Comprehensive experiments demonstrate that by fusing in the context information over routes, our model significantly improves the performance of retrosynthetic planning over baselines that are not context-aware, especially for long synthetic routes. Code is available at https://github.com/SongtaoLiu0823/FusionRetro.

Shengchao Liu, Weili Nie, Chengpeng Wang et al.

There is increasing adoption of artificial intelligence in drug discovery. However, existing studies use machine learning to mainly utilize the chemical structures of molecules but ignore the vast textual knowledge available in chemistry. Incorporating textual knowledge enables us to realize new drug design objectives, adapt to text-based instructions and predict complex biological activities. Here we present a multi-modal molecule structure-text model, MoleculeSTM, by jointly learning molecules' chemical structures and textual descriptions via a contrastive learning strategy. To train MoleculeSTM, we construct a large multi-modal dataset, namely, PubChemSTM, with over 280,000 chemical structure-text pairs. To demonstrate the effectiveness and utility of MoleculeSTM, we design two challenging zero-shot tasks based on text instructions, including structure-text retrieval and molecule editing. MoleculeSTM has two main properties: open vocabulary and compositionality via natural language. In experiments, MoleculeSTM obtains the state-of-the-art generalization ability to novel biochemical concepts across various benchmarks.

Minghao Xu, Yuanfan Guo, Xuanyu Zhu et al.

Learning self-supervised image representations has been broadly studied to boost various visual understanding tasks. Existing methods typically learn a single level of image semantics like pairwise semantic similarity or image clustering patterns. However, these methods can hardly capture multiple levels of semantic information that naturally exists in an image dataset, e.g., the semantic hierarchy of "Persian cat to cat to mammal" encoded in an image database for species. It is thus unknown whether an arbitrary image self-supervised learning (SSL) approach can benefit from learning such hierarchical semantics. To answer this question, we propose a general framework for Hierarchical Image Representation Learning (HIRL). This framework aims to learn multiple semantic representations for each image, and these representations are structured to encode image semantics from fine-grained to coarse-grained. Based on a probabilistic factorization, HIRL learns the most fine-grained semantics by an off-the-shelf image SSL approach and learns multiple coarse-grained semantics by a novel semantic path discrimination scheme. We adopt six representative image SSL methods as baselines and study how they perform under HIRL. By rigorous fair comparison, performance gain is observed on all the six methods for diverse downstream tasks, which, for the first time, verifies the general effectiveness of learning hierarchical image semantics. All source code and model weights are available at https://github.com/hirl-team/HIRL

Shengchao Liu, Weitao Du, Yanjing Li et al.

Artificial intelligence for scientific discovery has recently generated significant interest within the machine learning and scientific communities, particularly in the domains of chemistry, biology, and material discovery. For these scientific problems, molecules serve as the fundamental building blocks, and machine learning has emerged as a highly effective and powerful tool for modeling their geometric structures. Nevertheless, due to the rapidly evolving process of the field and the knowledge gap between science (e.g., physics, chemistry, & biology) and machine learning communities, a benchmarking study on geometrical representation for such data has not been conducted. To address such an issue, in this paper, we first provide a unified view of the current symmetry-informed geometric methods, classifying them into three main categories: invariance, equivariance with spherical frame basis, and equivariance with vector frame basis. Then we propose a platform, coined Geom3D, which enables benchmarking the effectiveness of geometric strategies. Geom3D contains 16 advanced symmetry-informed geometric representation models and 14 geometric pretraining methods over 46 diverse datasets, including small molecules, proteins, and crystalline materials. We hope that Geom3D can, on the one hand, eliminate barriers for machine learning researchers interested in exploring scientific problems; and, on the other hand, provide valuable guidance for researchers in computational chemistry, structural biology, and materials science, aiding in the informed selection of representation techniques for specific applications.

Minghao Xu, Yuanfan Guo, Yi Xu et al.

Modeling spatial relationship in the data remains critical across many different tasks, such as image classification, semantic segmentation and protein structure understanding. Previous works often use a unified solution like relative positional encoding. However, there exists different kinds of spatial relations, including short-range, medium-range and long-range relations, and modeling them separately can better capture the focus of different tasks on the multi-range relations (e.g., short-range relations can be important in instance segmentation, while long-range relations should be upweighted for semantic segmentation). In this work, we introduce the EurNet for Efficient multi-range relational modeling. EurNet constructs the multi-relational graph, where each type of edge corresponds to short-, medium- or long-range spatial interactions. In the constructed graph, EurNet adopts a novel modeling layer, called gated relational message passing (GRMP), to propagate multi-relational information across the data. GRMP captures multiple relations within the data with little extra computational cost. We study EurNets in two important domains for image and protein structure modeling. Extensive experiments on ImageNet classification, COCO object detection and ADE20K semantic segmentation verify the gains of EurNet over the previous SoTA FocalNet. On the EC and GO protein function prediction benchmarks, EurNet consistently surpasses the previous SoTA GearNet. Our results demonstrate the strength of EurNets on modeling spatial multi-relational data from various domains. The implementations of EurNet for image modeling are available at https://github.com/hirl-team/EurNet-Image . The implementations for other applied domains/tasks will be released soon.

Yangtian Zhang, Huiyu Cai, Chence Shi et al.

In silico prediction of the ligand binding pose to a given protein target is a crucial but challenging task in drug discovery. This work focuses on blind flexible selfdocking, where we aim to predict the positions, orientations and conformations of docked molecules. Traditional physics-based methods usually suffer from inaccurate scoring functions and high inference cost. Recently, data-driven methods based on deep learning techniques are attracting growing interest thanks to their efficiency during inference and promising performance. These methods usually either adopt a two-stage approach by first predicting the distances between proteins and ligands and then generating the final coordinates based on the predicted distances, or directly predicting the global roto-translation of ligands. In this paper, we take a different route. Inspired by the resounding success of AlphaFold2 for protein structure prediction, we propose E3Bind, an end-to-end equivariant network that iteratively updates the ligand pose. E3Bind models the protein-ligand interaction through careful consideration of the geometric constraints in docking and the local context of the binding site. Experiments on standard benchmark datasets demonstrate the superior performance of our end-to-end trainable model compared to traditional and recently-proposed deep learning methods.

Dingmin Wang, Shengchao Liu, Hanchen Wang et al. · stanford

Graph Neural Networks (GNNs) are effective tools for graph representation learning. Most GNNs rely on a recursive neighborhood aggregation scheme, named message passing, thereby their theoretical expressive power is limited to the first-order Weisfeiler-Lehman test (1-WL). An effective approach to this challenge is to explicitly retrieve some annotated examples used to enhance GNN models. While retrieval-enhanced models have been proved to be effective in many language and vision domains, it remains an open question how effective retrieval-enhanced GNNs are when applied to graph datasets. Motivated by this, we want to explore how the retrieval idea can help augment the useful information learned in the graph neural networks, and we design a retrieval-enhanced scheme called GRAPHRETRIEVAL, which is agnostic to the choice of graph neural network models. In GRAPHRETRIEVAL, for each input graph, similar graphs together with their ground-true labels are retrieved from an existing database. Thus they can act as a potential enhancement to complete various graph property predictive tasks. We conduct comprehensive experiments over 13 datasets, and we observe that GRAPHRETRIEVAL is able to reach substantial improvements over existing GNNs. Moreover, our empirical study also illustrates that retrieval enhancement is a promising remedy for alleviating the long-tailed label distribution problem.

Jianan Zhao, Meng Qu, Chaozhuo Li et al.

This paper studies learning on text-attributed graphs (TAGs), where each node is associated with a text description. An ideal solution for such a problem would be integrating both the text and graph structure information with large language models and graph neural networks (GNNs). However, the problem becomes very challenging when graphs are large due to the high computational complexity brought by training large language models and GNNs together. In this paper, we propose an efficient and effective solution to learning on large text-attributed graphs by fusing graph structure and language learning with a variational Expectation-Maximization (EM) framework, called GLEM. Instead of simultaneously training large language models and GNNs on big graphs, GLEM proposes to alternatively update the two modules in the E-step and M-step. Such a procedure allows training the two modules separately while simultaneously allowing the two modules to interact and mutually enhance each other. Extensive experiments on multiple data sets demonstrate the efficiency and effectiveness of the proposed approach.

Shengchao Liu, Yanjing Li, Zhuoxinran Li et al.

Current AI-assisted protein design mainly utilizes protein sequential and structural information. Meanwhile, there exists tremendous knowledge curated by humans in the text format describing proteins' high-level functionalities. Yet, whether the incorporation of such text data can help protein design tasks has not been explored. To bridge this gap, we propose ProteinDT, a multi-modal framework that leverages textual descriptions for protein design. ProteinDT consists of three subsequent steps: ProteinCLAP which aligns the representation of two modalities, a facilitator that generates the protein representation from the text modality, and a decoder that creates the protein sequences from the representation. To train ProteinDT, we construct a large dataset, SwissProtCLAP, with 441K text and protein pairs. We quantitatively verify the effectiveness of ProteinDT on three challenging tasks: (1) over 90% accuracy for text-guided protein generation; (2) best hit ratio on 12 zero-shot text-guided protein editing tasks; (3) superior performance on four out of six protein property prediction benchmarks.

Meng Qu, Huiyu Cai, Jian Tang

This paper studies node classification in the inductive setting, i.e., aiming to learn a model on labeled training graphs and generalize it to infer node labels on unlabeled test graphs. This problem has been extensively studied with graph neural networks (GNNs) by learning effective node representations, as well as traditional structured prediction methods for modeling the structured output of node labels, e.g., conditional random fields (CRFs). In this paper, we present a new approach called the Structured Proxy Network (SPN), which combines the advantages of both worlds. SPN defines flexible potential functions of CRFs with GNNs. However, learning such a model is nontrivial as it involves optimizing a maximin game with high-cost inference. Inspired by the underlying connection between joint and marginal distributions defined by Markov networks, we propose to solve an approximate version of the optimization problem as a proxy, which yields a near-optimal solution, making learning more efficient. Extensive experiments on two settings show that our approach outperforms many competitive baselines.

Haowen Wang, Mingyuan Wang, Zhengping Che et al.

The raw depth image captured by the indoor depth sensor usually has an extensive range of missing depth values due to inherent limitations such as the inability to perceive transparent objects and limited distance range. The incomplete depth map burdens many downstream vision tasks, and a rising number of depth completion methods have been proposed to alleviate this issue. While most existing methods can generate accurate dense depth maps from sparse and uniformly sampled depth maps, they are not suitable for complementing the large contiguous regions of missing depth values, which is common and critical. In this paper, we design a novel two-branch end-to-end fusion network, which takes a pair of RGB and incomplete depth images as input to predict a dense and completed depth map. The first branch employs an encoder-decoder structure to regress the local dense depth values from the raw depth map, with the help of local guidance information extracted from the RGB image. In the other branch, we propose an RGB-depth fusion GAN to transfer the RGB image to the fine-grained textured depth map. We adopt adaptive fusion modules named W-AdaIN to propagate the features across the two branches, and we append a confidence fusion head to fuse the two outputs of the branches for the final depth map. Extensive experiments on NYU-Depth V2 and SUN RGB-D demonstrate that our proposed method clearly improves the depth completion performance, especially in a more realistic setting of indoor environments with the help of the pseudo depth map.

Minghao Xu, Xinyu Yuan, Santiago Miret et al.

Current protein language models (PLMs) learn protein representations mainly based on their sequences, thereby well capturing co-evolutionary information, but they are unable to explicitly acquire protein functions, which is the end goal of protein representation learning. Fortunately, for many proteins, their textual property descriptions are available, where their various functions are also described. Motivated by this fact, we first build the ProtDescribe dataset to augment protein sequences with text descriptions of their functions and other important properties. Based on this dataset, we propose the ProtST framework to enhance Protein Sequence pre-training and understanding by biomedical Texts. During pre-training, we design three types of tasks, i.e., unimodal mask prediction, multimodal representation alignment and multimodal mask prediction, to enhance a PLM with protein property information with different granularities and, at the same time, preserve the PLM's original representation power. On downstream tasks, ProtST enables both supervised learning and zero-shot prediction. We verify the superiority of ProtST-induced PLMs over previous ones on diverse representation learning benchmarks. Under the zero-shot setting, we show the effectiveness of ProtST on zero-shot protein classification, and ProtST also enables functional protein retrieval from a large-scale database without any function annotation.

Yaomin Huang, Ning Liu, Zhengping Che et al.

Channel pruning can effectively reduce both computational cost and memory footprint of the original network while keeping a comparable accuracy performance. Though great success has been achieved in channel pruning for 2D image-based convolutional networks (CNNs), existing works seldom extend the channel pruning methods to 3D point-based neural networks (PNNs). Directly implementing the 2D CNN channel pruning methods to PNNs undermine the performance of PNNs because of the different representations of 2D images and 3D point clouds as well as the network architecture disparity. In this paper, we proposed CP$^3$, which is a Channel Pruning Plug-in for Point-based network. CP$^3$ is elaborately designed to leverage the characteristics of point clouds and PNNs in order to enable 2D channel pruning methods for PNNs. Specifically, it presents a coordinate-enhanced channel importance metric to reflect the correlation between dimensional information and individual channel features, and it recycles the discarded points in PNN's sampling process and reconsiders their potentially-exclusive information to enhance the robustness of channel pruning. Experiments on various PNN architectures show that CP$^3$ constantly improves state-of-the-art 2D CNN pruning approaches on different point cloud tasks. For instance, our compressed PointNeXt-S on ScanObjectNN achieves an accuracy of 88.52% with a pruning rate of 57.8%, outperforming the baseline pruning methods with an accuracy gain of 1.94%.

Yaomin Huang, Xinmei Liu, Yichen Zhu et al.

Detecting 3D objects from point clouds is a practical yet challenging task that has attracted increasing attention recently. In this paper, we propose a Label-Guided auxiliary training method for 3D object detection (LG3D), which serves as an auxiliary network to enhance the feature learning of existing 3D object detectors. Specifically, we propose two novel modules: a Label-Annotation-Inducer that maps annotations and point clouds in bounding boxes to task-specific representations and a Label-Knowledge-Mapper that assists the original features to obtain detection-critical representations. The proposed auxiliary network is discarded in inference and thus has no extra computational cost at test time. We conduct extensive experiments on both indoor and outdoor datasets to verify the effectiveness of our approach. For example, our proposed LG3D improves VoteNet by 2.5% and 3.1% mAP on the SUN RGB-D and ScanNetV2 datasets, respectively.

Chence Shi, Chuanrui Wang, Jiarui Lu et al.

Proteins are macromolecules that perform essential functions in all living organisms. Designing novel proteins with specific structures and desired functions has been a long-standing challenge in the field of bioengineering. Existing approaches generate both protein sequence and structure using either autoregressive models or diffusion models, both of which suffer from high inference costs. In this paper, we propose a new approach capable of protein sequence and structure co-design, which iteratively translates both protein sequence and structure into the desired state from random initialization, based on context features given a priori. Our model consists of a trigonometry-aware encoder that reasons geometrical constraints and interactions from context features, and a roto-translation equivariant decoder that translates protein sequence and structure interdependently. Notably, all protein amino acids are updated in one shot in each translation step, which significantly accelerates the inference process. Experimental results across multiple tasks show that our model outperforms previous state-of-the-art baselines by a large margin, and is able to design proteins of high fidelity as regards both sequence and structure, with running time orders of magnitude less than sampling-based methods.

Kuangqi Zhou, Kaixin Wang, Jiashi Feng et al.

How to accurately predict the properties of molecules is an essential problem in AI-driven drug discovery, which generally requires a large amount of annotation for training deep learning models. Annotating molecules, however, is quite costly because it requires lab experiments conducted by experts. To reduce annotation cost, deep Active Learning (AL) methods are developed to select only the most representative and informative data for annotating. However, existing best deep AL methods are mostly developed for a single type of learning task (e.g., single-label classification), and hence may not perform well in molecular property prediction that involves various task types. In this paper, we propose a Task-type-generic active learning framework (termed Tyger) that is able to handle different types of learning tasks in a unified manner. The key is to learn a chemically-meaningful embedding space and perform active selection fully based on the embeddings, instead of relying on task-type-specific heuristics (e.g., class-wise prediction probability) as done in existing works. Specifically, for learning the embedding space, we instantiate a querying module that learns to translate molecule graphs into corresponding SMILES strings. Furthermore, to ensure that samples selected from the space are both representative and informative, we propose to shape the embedding space by two learning objectives, one based on domain knowledge and the other leveraging feedback from the task learner (i.e., model that performs the learning task at hand). We conduct extensive experiments on benchmark datasets of different task types. Experimental results show that Tyger consistently achieves high AL performance on molecular property prediction, outperforming baselines by a large margin. We also perform ablative experiments to verify the effectiveness of each component in Tyger.

Shengchao Liu, David Vazquez, Jian Tang et al.

We explore the downstream task performances for graph neural network (GNN) self-supervised learning (SSL) methods trained on subgraphs extracted from relational databases (RDBs). Intuitively, this joint use of SSL and GNNs should allow to leverage more of the available data, which could translate to better results. However, we found that naively porting contrastive SSL techniques can cause ``negative transfer'': linear evaluation on fixed representations from a pretrained model performs worse than on representations from the randomly-initialized model. Based on the conjecture that contrastive SSL conflicts with the message passing layers of the GNN, we propose InfoNode: a contrastive loss aiming to maximize the mutual information between a node's initial- and final-layer representation. The primary empirical results support our conjecture and the effectiveness of InfoNode.

Haowen Wang, Zhengping Che, Yufan Yang et al.

Raw depth images captured in indoor scenarios frequently exhibit extensive missing values due to the inherent limitations of the sensors and environments. For example, transparent materials frequently elude detection by depth sensors; surfaces may introduce measurement inaccuracies due to their polished textures, extended distances, and oblique incidence angles from the sensor. The presence of incomplete depth maps imposes significant challenges for subsequent vision applications, prompting the development of numerous depth completion techniques to mitigate this problem. Numerous methods excel at reconstructing dense depth maps from sparse samples, but they often falter when faced with extensive contiguous regions of missing depth values, a prevalent and critical challenge in indoor environments. To overcome these challenges, we design a novel two-branch end-to-end fusion network named RDFC-GAN, which takes a pair of RGB and incomplete depth images as input to predict a dense and completed depth map. The first branch employs an encoder-decoder structure, by adhering to the Manhattan world assumption and utilizing normal maps from RGB-D information as guidance, to regress the local dense depth values from the raw depth map. The other branch applies an RGB-depth fusion CycleGAN, adept at translating RGB imagery into detailed, textured depth maps while ensuring high fidelity through cycle consistency. We fuse the two branches via adaptive fusion modules named W-AdaIN and train the model with the help of pseudo depth maps. Comprehensive evaluations on NYU-Depth V2 and SUN RGB-D datasets show that our method significantly enhances depth completion performance particularly in realistic indoor settings.

Haowen Wang, Zhipeng Fan, Zhen Zhao et al.

Estimating 6D poses and reconstructing 3D shapes of objects in open-world scenes from RGB-depth image pairs is challenging. Many existing methods rely on learning geometric features that correspond to specific templates while disregarding shape variations and pose differences among objects in the same category. As a result, these methods underperform when handling unseen object instances in complex environments. In contrast, other approaches aim to achieve category-level estimation and reconstruction by leveraging normalized geometric structure priors, but the static prior-based reconstruction struggles with substantial intra-class variations. To solve these problems, we propose the DTF-Net, a novel framework for pose estimation and shape reconstruction based on implicit neural fields of object categories. In DTF-Net, we design a deformable template field to represent the general category-wise shape latent features and intra-category geometric deformation features. The field establishes continuous shape correspondences, deforming the category template into arbitrary observed instances to accomplish shape reconstruction. We introduce a pose regression module that shares the deformation features and template codes from the fields to estimate the accurate 6D pose of each object in the scene. We integrate a multi-modal representation extraction module to extract object features and semantic masks, enabling end-to-end inference. Moreover, during training, we implement a shape-invariant training strategy and a viewpoint sampling method to further enhance the model's capability to extract object pose features. Extensive experiments on the REAL275 and CAMERA25 datasets demonstrate the superiority of DTF-Net in both synthetic and real scenes. Furthermore, we show that DTF-Net effectively supports grasping tasks with a real robot arm.

Mingze Wei, Yaomin Huang, Zhiyuan Xu et al.

In this paper, we propose a novel representation for grasping using contacts between multi-finger robotic hands and objects to be manipulated. This representation significantly reduces the prediction dimensions and accelerates the learning process. We present an effective end-to-end network, CMG-Net, for grasping unknown objects in a cluttered environment by efficiently predicting multi-finger grasp poses and hand configurations from a single-shot point cloud. Moreover, we create a synthetic grasp dataset that consists of five thousand cluttered scenes, 80 object categories, and 20 million annotations. We perform a comprehensive empirical study and demonstrate the effectiveness of our grasping representation and CMG-Net. Our work significantly outperforms the state-of-the-art for three-finger robotic hands. We also demonstrate that the model trained using synthetic data performs very well for real robots.

Yichen Zhu, Minjie Zhu, Ning Liu et al.

In this paper, we introduce LLaVA-$φ$ (LLaVA-Phi), an efficient multi-modal assistant that harnesses the power of the recently advanced small language model, Phi-2, to facilitate multi-modal dialogues. LLaVA-Phi marks a notable advancement in the realm of compact multi-modal models. It demonstrates that even smaller language models, with as few as 2.7B parameters, can effectively engage in intricate dialogues that integrate both textual and visual elements, provided they are trained with high-quality corpora. Our model delivers commendable performance on publicly available benchmarks that encompass visual comprehension, reasoning, and knowledge-based perception. Beyond its remarkable performance in multi-modal dialogue tasks, our model opens new avenues for applications in time-sensitive environments and systems that require real-time interaction, such as embodied agents. It highlights the potential of smaller language models to achieve sophisticated levels of understanding and interaction, while maintaining greater resource efficiency.The project is available at {https://github.com/zhuyiche/llava-phi}.

Xinyu Yuan, Zhihao Zhan, Zuobai Zhang et al.

Transcriptome foundation models TFMs hold great promises of deciphering the transcriptomic language that dictate diverse cell functions by self-supervised learning on large-scale single-cell gene expression data, and ultimately unraveling the complex mechanisms of human diseases. However, current TFMs treat cells as independent samples and ignore the taxonomic relationships between cell types, which are available in cell ontology graphs. We argue that effectively leveraging this ontology information during the TFM pre-training can improve learning biologically meaningful gene co-expression patterns while preserving TFM as a general purpose foundation model for downstream zero-shot and fine-tuning tasks. To this end, we present single cell, Cell-ontology guided TFM scCello. We introduce cell-type coherence loss and ontology alignment loss, which are minimized along with the masked gene expression prediction loss during the pre-training. The novel loss component guide scCello to learn the cell-type-specific representation and the structural relation between cell types from the cell ontology graph, respectively. We pre-trained scCello on 22 million cells from CellxGene database leveraging their cell-type labels mapped to the cell ontology graph from Open Biological and Biomedical Ontology Foundry. Our TFM demonstrates competitive generalization and transferability performance over the existing TFMs on biologically important tasks including identifying novel cell types of unseen cells, prediction of cell-type-specific marker genes, and cancer drug responses.

Liekang Zeng, Shengyuan Ye, Xu Chen et al.

Recent years have witnessed a thriving growth of computing facilities connected at the network edge, cultivating edge networks as a fundamental infrastructure for supporting miscellaneous intelligent services.Meanwhile, Artificial Intelligence (AI) frontiers have extrapolated to the graph domain and promoted Graph Intelligence (GI). Given the inherent relation between graphs and networks, the interdiscipline of graph learning and edge networks, i.e., Edge GI or EGI, has revealed a novel interplay between them -- GI aids in optimizing edge networks, while edge networks facilitate GI model deployment. Driven by this delicate closed-loop, EGI is recognized as a promising solution to fully unleash the potential of edge computing power and is garnering growing attention. Nevertheless, research on EGI remains nascent, and there is a soaring demand within both the communications and AI communities for a dedicated venue to share recent advancements. To this end, this paper promotes the concept of EGI, explores its scope and core principles, and conducts a comprehensive survey concerning recent research efforts on this emerging field. Specifically, this paper introduces and discusses: 1) fundamentals of edge computing and graph learning,2) emerging techniques centering on the closed loop between graph intelligence and edge networks, and 3) open challenges and research opportunities of future EGI. By bridging the gap across communication, networking, and graph learning areas, we believe that this survey can garner increased attention, foster meaningful discussions, and inspire further research ideas in EGI.

Kun Wu, Chengxiang Yin, Jian Tang et al.

Humans have a remarkable ability to quickly and effectively learn new concepts in a continuous manner without forgetting old knowledge. Though deep learning has made tremendous successes on various computer vision tasks, it faces challenges for achieving such human-level intelligence. In this paper, we define a new problem called continual few-shot learning, in which tasks arrive sequentially and each task is associated with a few training samples. We propose Continual Meta-Learner (CML) to solve this problem. CML integrates metric-based classification and a memory-based mechanism along with adversarial learning into a meta-learning framework, which leads to the desirable properties: 1) it can quickly and effectively learn to handle a new task; 2) it overcomes catastrophic forgetting; 3) it is model-agnostic. We conduct extensive experiments on two image datasets, MiniImageNet and CIFAR100. Experimental results show that CML delivers state-of-the-art performance in terms of classification accuracy on few-shot learning tasks without catastrophic forgetting.

Tianyun Zhang, Shaokai Ye, Kaiqi Zhang et al.

Weight pruning methods for deep neural networks (DNNs) have been investigated recently, but prior work in this area is mainly heuristic, iterative pruning, thereby lacking guarantees on the weight reduction ratio and convergence time. To mitigate these limitations, we present a systematic weight pruning framework of DNNs using the alternating direction method of multipliers (ADMM). We first formulate the weight pruning problem of DNNs as a nonconvex optimization problem with combinatorial constraints specifying the sparsity requirements, and then adopt the ADMM framework for systematic weight pruning. By using ADMM, the original nonconvex optimization problem is decomposed into two subproblems that are solved iteratively. One of these subproblems can be solved using stochastic gradient descent, the other can be solved analytically. Besides, our method achieves a fast convergence rate. The weight pruning results are very promising and consistently outperform the prior work. On the LeNet-5 model for the MNIST data set, we achieve 71.2 times weight reduction without accuracy loss. On the AlexNet model for the ImageNet data set, we achieve 21 times weight reduction without accuracy loss. When we focus on the convolutional layer pruning for computation reductions, we can reduce the total computation by five times compared with the prior work (achieving a total of 13.4 times weight reduction in convolutional layers). Our models and codes are released at https://github.com/KaiqiZhang/admm-pruning

Minjeong Kim, Minsuk Choi, Sunwoong Lee et al.

Embedding and visualizing large-scale high-dimensional data in a two-dimensional space is an important problem since such visualization can reveal deep insights out of complex data. Most of the existing embedding approaches, however, run on an excessively high precision, ignoring the fact that at the end, embedding outputs are converted into coarse-grained discrete pixel coordinates in a screen space. Motivated by such an observation and directly considering pixel coordinates in an embedding optimization process, we accelerate Barnes-Hut tree-based t-distributed stochastic neighbor embedding (BH-SNE), known as a state-of-the-art 2D embedding method, and propose a novel method called PixelSNE, a highly-efficient, screen resolution-driven 2D embedding method with a linear computational complexity in terms of the number of data items. Our experimental results show the significantly fast running time of PixelSNE by a large margin against BH-SNE, while maintaining the minimal degradation in the embedding quality. Finally, the source code of our method is publicly available at https://github.com/awesome-davian/PixelSNE

Zhiyuan Xu, Kun Wu, Junjie Wen et al.

While the exploration for embodied AI has spanned multiple decades, it remains a persistent challenge to endow agents with human-level intelligence, including perception, learning, reasoning, decision-making, control, and generalization capabilities, so that they can perform general-purpose tasks in open, unstructured, and dynamic environments. Recent advances in computer vision, natural language processing, and multi-modality learning have shown that the foundation models have superhuman capabilities for specific tasks. They not only provide a solid cornerstone for integrating basic modules into embodied AI systems but also shed light on how to scale up robot learning from a methodological perspective. This survey aims to provide a comprehensive and up-to-date overview of foundation models in robotics, focusing on autonomous manipulation and encompassing high-level planning and low-level control. Moreover, we showcase their commonly used datasets, simulators, and benchmarks. Importantly, we emphasize the critical challenges intrinsic to this field and delineate potential avenues for future research, contributing to advancing the frontier of academic and industrial discourse.

Minjie Zhu, Yichen Zhu, Jinming Li et al.

The language-conditioned robotic manipulation aims to transfer natural language instructions into executable actions, from simple pick-and-place to tasks requiring intent recognition and visual reasoning. Inspired by the dual process theory in cognitive science, which suggests two parallel systems of fast and slow thinking in human decision-making, we introduce Robotics with Fast and Slow Thinking (RFST), a framework that mimics human cognitive architecture to classify tasks and makes decisions on two systems based on instruction types. Our RFST consists of two key components: 1) an instruction discriminator to determine which system should be activated based on the current user instruction, and 2) a slow-thinking system that is comprised of a fine-tuned vision language model aligned with the policy networks, which allows the robot to recognize user intention or perform reasoning tasks. To assess our methodology, we built a dataset featuring real-world trajectories, capturing actions ranging from spontaneous impulses to tasks requiring deliberate contemplation. Our results, both in simulation and real-world scenarios, confirm that our approach adeptly manages intricate tasks that demand intent recognition and reasoning. The project is available at https://jlm-z.github.io/RSFT/

Junjie Wen, Yichen Zhu, Minjie Zhu et al.

Humans interpret scenes by recognizing both the identities and positions of objects in their observations. For a robot to perform tasks such as \enquote{pick and place}, understanding both what the objects are and where they are located is crucial. While the former has been extensively discussed in the literature that uses the large language model to enrich the text descriptions, the latter remains underexplored. In this work, we introduce the \textit{Object-Centric Instruction Augmentation (OCI)} framework to augment highly semantic and information-dense language instruction with position cues. We utilize a Multi-modal Large Language Model (MLLM) to weave knowledge of object locations into natural language instruction, thus aiding the policy network in mastering actions for versatile manipulation. Additionally, we present a feature reuse mechanism to integrate the vision-language features from off-the-shelf pre-trained MLLM into policy networks. Through a series of simulated and real-world robotic tasks, we demonstrate that robotic manipulator imitation policies trained with our enhanced instructions outperform those relying solely on traditional language instructions.

Mikhail Galkin, Jincheng Zhou, Bruno Ribeiro et al. · deepmind

Complex logical query answering (CLQA) in knowledge graphs (KGs) goes beyond simple KG completion and aims at answering compositional queries comprised of multiple projections and logical operations. Existing CLQA methods that learn parameters bound to certain entity or relation vocabularies can only be applied to the graph they are trained on which requires substantial training time before being deployed on a new graph. Here we present UltraQuery, the first foundation model for inductive reasoning that can zero-shot answer logical queries on any KG. The core idea of UltraQuery is to derive both projections and logical operations as vocabulary-independent functions which generalize to new entities and relations in any KG. With the projection operation initialized from a pre-trained inductive KG reasoning model, UltraQuery can solve CLQA on any KG after finetuning on a single dataset. Experimenting on 23 datasets, UltraQuery in the zero-shot inference mode shows competitive or better query answering performance than best available baselines and sets a new state of the art on 15 of them.

Wanying Wang, Yichen Zhu, Yirui Zhou et al.

Generative Adversarial Imitation Learning (GAIL) stands as a cornerstone approach in imitation learning. This paper investigates the gradient explosion in two types of GAIL: GAIL with deterministic policy (DE-GAIL) and GAIL with stochastic policy (ST-GAIL). We begin with the observation that the training can be highly unstable for DE-GAIL at the beginning of the training phase and end up divergence. Conversely, the ST-GAIL training trajectory remains consistent, reliably converging. To shed light on these disparities, we provide an explanation from a theoretical perspective. By establishing a probabilistic lower bound for GAIL, we demonstrate that gradient explosion is an inevitable outcome for DE-GAIL due to occasionally large expert-imitator policy disparity, whereas ST-GAIL does not have the issue with it. To substantiate our assertion, we illustrate how modifications in the reward function can mitigate the gradient explosion challenge. Finally, we propose CREDO, a simple yet effective strategy that clips the reward function during the training phase, allowing the GAIL to enjoy high data efficiency and stable trainability.

Shengyuan Ye, Bei Ouyang, Liekang Zeng et al.

Generative large language models (LLMs) have garnered significant attention due to their exceptional capabilities in various AI tasks. Traditionally deployed in cloud datacenters, LLMs are now increasingly moving towards more accessible edge platforms to protect sensitive user data and ensure privacy preservation. The limited computational resources of individual edge devices, however, can result in excessively prolonged inference latency and overwhelmed memory usage. While existing research has explored collaborative edge computing to break the resource wall of individual devices, these solutions yet suffer from massive communication overhead and under-utilization of edge resources. Furthermore, they focus exclusively on optimizing the prefill phase, neglecting the crucial autoregressive decoding phase for generative LLMs. To address that, we propose Jupiter, a fast, scalable, and resource-efficient collaborative edge AI system for generative LLM inference. Jupiter introduces a flexible pipelined architecture as a principle and differentiates its system design according to the differentiated characteristics of the prefill and decoding phases. For prefill phase, Jupiter submits a novel intra-sequence pipeline parallelism and develops a meticulous parallelism planning strategy to maximize resource efficiency; For decoding, Jupiter devises an effective outline-based pipeline parallel decoding mechanism combined with speculative decoding, which further magnifies inference acceleration. Extensive evaluation based on realistic implementation demonstrates that Jupiter remarkably outperforms state-of-the-art approaches under various edge environment setups, achieving up to 26.1x end-to-end latency reduction while rendering on-par generation quality.

Yi Zhang, Qiang Zhang, Xiaozhu Ju et al.

While multimodal large language models (MLLMs) have made groundbreaking progress in embodied intelligence, they still face significant challenges in spatial reasoning for complex long-horizon tasks. To address this gap, we propose EmbodiedVSR (Embodied Visual Spatial Reasoning), a novel framework that integrates dynamic scene graph-guided Chain-of-Thought (CoT) reasoning to enhance spatial understanding for embodied agents. By explicitly constructing structured knowledge representations through dynamic scene graphs, our method enables zero-shot spatial reasoning without task-specific fine-tuning. This approach not only disentangles intricate spatial relationships but also aligns reasoning steps with actionable environmental dynamics. To rigorously evaluate performance, we introduce the eSpatial-Benchmark, a comprehensive dataset including real-world embodied scenarios with fine-grained spatial annotations and adaptive task difficulty levels. Experiments demonstrate that our framework significantly outperforms existing MLLM-based methods in accuracy and reasoning coherence, particularly in long-horizon tasks requiring iterative environment interaction. The results reveal the untapped potential of MLLMs for embodied intelligence when equipped with structured, explainable reasoning mechanisms, paving the way for more reliable deployment in real-world spatial applications. The codes and datasets will be released soon.

Haowen Wang, Zhen Zhao, Zhao Jin et al.

Reconstructing real-world objects and estimating their movable joint structures are pivotal technologies within the field of robotics. Previous research has predominantly focused on supervised approaches, relying on extensively annotated datasets to model articulated objects within limited categories. However, this approach falls short of effectively addressing the diversity present in the real world. To tackle this issue, we propose a self-supervised interaction perception method, referred to as SM$^3$, which leverages multi-view RGB images captured before and after interaction to model articulated objects, identify the movable parts, and infer the parameters of their rotating joints. By constructing 3D geometries and textures from the captured 2D images, SM$^3$ achieves integrated optimization of movable part and joint parameters during the reconstruction process, obviating the need for annotations. Furthermore, we introduce the MMArt dataset, an extension of PartNet-Mobility, encompassing multi-view and multi-modal data of articulated objects spanning diverse categories. Evaluations demonstrate that SM$^3$ surpasses existing benchmarks across various categories and objects, while its adaptability in real-world scenarios has been thoroughly validated.

Haowen Wang, Xiaoping Yuan, Zhao Jin et al.

Articulated objects are ubiquitous in everyday life, and accurate 3D representations of their geometry and motion are critical for numerous applications. However, in the absence of human annotation, existing approaches still struggle to build a unified representation for objects that contain multiple movable parts. We introduce DeGSS, a unified framework that encodes articulated objects as deformable 3D Gaussian fields, embedding geometry, appearance, and motion in one compact representation. Each interaction state is modeled as a smooth deformation of a shared field, and the resulting deformation trajectories guide a progressive coarse-to-fine part segmentation that identifies distinct rigid components, all in an unsupervised manner. The refined field provides a spatially continuous, fully decoupled description of every part, supporting part-level reconstruction and precise modeling of their kinematic relationships. To evaluate generalization and realism, we enlarge the synthetic PartNet-Mobility benchmark and release RS-Art, a real-to-sim dataset that pairs RGB captures with accurately reverse-engineered 3D models. Extensive experiments demonstrate that our method outperforms existing methods in both accuracy and stability.

Yifei Su, Ning Liu, Dong Chen et al.

Generative modeling-based visuomotor policies have been widely adopted in robotic manipulation attributed to their ability to model multimodal action distributions. However, the high inference cost of multi-step sampling limits their applicability in real-time robotic systems. To address this issue, existing approaches accelerate the sampling process in generative modeling-based visuomotor policies by adapting acceleration techniques originally developed for image generation. Despite this progress, a major distinction remains: image generation typically involves producing independent samples without temporal dependencies, whereas robotic manipulation involves generating time-series action trajectories that require continuity and temporal coherence. To effectively exploit temporal information in robotic manipulation, we propose FreqPolicy, a novel approach that first imposes frequency consistency constraints on flow-based visuomotor policies. Our work enables the action model to capture temporal structure effectively while supporting efficient, high-quality one-step action generation. We introduce a frequency consistency constraint that enforces alignment of frequency-domain action features across different timesteps along the flow, thereby promoting convergence of one-step action generation toward the target distribution. In addition, we design an adaptive consistency loss to capture structural temporal variations inherent in robotic manipulation tasks. We assess FreqPolicy on 53 tasks across 3 simulation benchmarks, proving its superiority over existing one-step action generators. We further integrate FreqPolicy into the vision-language-action (VLA) model and achieve acceleration without performance degradation on the 40 tasks of Libero. Besides, we show efficiency and effectiveness in real-world robotic scenarios with an inference frequency 93.5Hz. The code will be publicly available.

Shengchao Liu, Chengpeng Wang, Jiarui Lu et al.

Deep generative models (DGMs) have been widely developed for graph data. However, much less investigation has been carried out on understanding the latent space of such pretrained graph DGMs. These understandings possess the potential to provide constructive guidelines for crucial tasks, such as graph controllable generation. Thus in this work, we are interested in studying this problem and propose GraphCG, a method for the unsupervised discovery of steerable factors in the latent space of pretrained graph DGMs. We first examine the representation space of three pretrained graph DGMs with six disentanglement metrics, and we observe that the pretrained representation space is entangled. Motivated by this observation, GraphCG learns the steerable factors via maximizing the mutual information between semantic-rich directions, where the controlled graph moving along the same direction will share the same steerable factors. We quantitatively verify that GraphCG outperforms four competitive baselines on two graph DGMs pretrained on two molecule datasets. Additionally, we qualitatively illustrate seven steerable factors learned by GraphCG on five pretrained DGMs over five graph datasets, including two for molecules and three for point clouds.

Yinuo Zhao, Kun Wu, Tianjiao Yi et al.

Improving generalization is one key challenge in embodied AI, where obtaining large-scale datasets across diverse scenarios is costly. Traditional weak augmentations, such as cropping and flipping, are insufficient for improving a model's performance in new environments. Existing data augmentation methods often disrupt task-relevant information in images, potentially degrading performance. To overcome these challenges, we introduce EAGLE, an efficient training framework for generalizable visuomotor policies that improves upon existing methods by (1) enhancing generalization by applying augmentation only to control-related regions identified through a self-supervised control-aware mask and (2) improving training stability and efficiency by distilling knowledge from an expert to a visuomotor student policy, which is then deployed to unseen environments without further fine-tuning. Comprehensive experiments on three domains, including the DMControl Generalization Benchmark, the enhanced Robot Manipulation Distraction Benchmark, and a long-sequential drawer-opening task, validate the effectiveness of our method.

Kun Wu, Ning Liu, Zhen Zhao et al.

Improving data utilization, especially for imperfect data from task failures, is crucial for robotic manipulation due to the challenging, time-consuming, and expensive data collection process in the real world. Current imitation learning (IL) typically discards imperfect data, focusing solely on successful expert data. While reinforcement learning (RL) can learn from explorations and failures, the sim2real gap and its reliance on dense reward and online exploration make it difficult to apply effectively in real-world scenarios. In this work, we aim to conquer the challenge of leveraging imperfect data without the need for reward information to improve the model performance for robotic manipulation in an offline manner. Specifically, we introduce a Self-Supervised Data Filtering framework (SSDF) that combines expert and imperfect data to compute quality scores for failed trajectory segments. High-quality segments from the failed data are used to expand the training dataset. Then, the enhanced dataset can be used with any downstream policy learning method for robotic manipulation tasks. Extensive experiments on the ManiSkill2 benchmark built on the high-fidelity Sapien simulator and real-world robotic manipulation tasks using the Franka robot arm demonstrated that the SSDF can accurately expand the training dataset with high-quality imperfect data and improve the success rates for all robotic manipulation tasks.

Zhihao Zhan, Jianan Zhao, Zhaocheng Zhu et al.

Efficient long-context modeling remains a critical challenge for natural language processing (NLP), as the time complexity of the predominant Transformer architecture scales quadratically with the sequence length. While state-space models (SSMs) offer alternative sub-quadratic solutions, they struggle to capture long-range dependencies effectively. In this work, we focus on analyzing and improving the long-context modeling capabilities of SSMs. We show that the widely used synthetic task, associative recall, which requires a model to recall a value associated with a single key without context, insufficiently represents the complexities of real-world long-context modeling. To address this limitation, we extend the associative recall to a novel synthetic task, \emph{joint recall}, which requires a model to recall the value associated with a key given in a specified context. Theoretically, we prove that SSMs do not have the expressiveness to solve multi-query joint recall in sub-quadratic time complexity. To resolve this issue, we propose a solution based on integrating SSMs with Context-Dependent Sparse Attention (CDSA), which has the expressiveness to solve multi-query joint recall with sub-quadratic computation. To bridge the gap between theoretical analysis and real-world applications, we propose locality-sensitive Hashing Attention with sparse Key Selection (HAX), which instantiates the theoretical solution and is further tailored to natural language domains. Extensive experiments on both synthetic and real-world long-context benchmarks show that HAX consistently outperforms SSM baselines and SSMs integrated with context-independent sparse attention (CISA).

Chengxiang Yin, Zhengping Che, Kun Wu et al.

Visual Question Answering (VQA) has emerged as one of the most challenging tasks in artificial intelligence due to its multi-modal nature. However, most existing VQA methods are incapable of handling Knowledge-based Visual Question Answering (KB-VQA), which requires external knowledge beyond visible contents to answer questions about a given image. To address this issue, we propose a novel framework that endows the model with capabilities of answering more general questions, and achieves a better exploitation of external knowledge through generating Multiple Clues for Reasoning with Memory Neural Networks (MCR-MemNN). Specifically, a well-defined detector is adopted to predict image-question related relation phrases, each of which delivers two complementary clues to retrieve the supporting facts from external knowledge base (KB), which are further encoded into a continuous embedding space using a content-addressable memory. Afterwards, mutual interactions between visual-semantic representation and the supporting facts stored in memory are captured to distill the most relevant information in three modalities (i.e., image, question, and KB). Finally, the optimal answer is predicted by choosing the supporting fact with the highest score. We conduct extensive experiments on two widely-used benchmarks. The experimental results well justify the effectiveness of MCR-MemNN, as well as its superiority over other KB-VQA methods.

Shengchao Liu, Weitao Du, Zhiming Ma et al.

Molecule pretraining has quickly become the go-to schema to boost the performance of AI-based drug discovery. Naturally, molecules can be represented as 2D topological graphs or 3D geometric point clouds. Although most existing pertaining methods focus on merely the single modality, recent research has shown that maximizing the mutual information (MI) between such two modalities enhances the molecule representation ability. Meanwhile, existing molecule multi-modal pretraining approaches approximate MI based on the representation space encoded from the topology and geometry, thus resulting in the loss of critical structural information of molecules. To address this issue, we propose MoleculeSDE. MoleculeSDE leverages group symmetric (e.g., SE(3)-equivariant and reflection-antisymmetric) stochastic differential equation models to generate the 3D geometries from 2D topologies, and vice versa, directly in the input space. It not only obtains tighter MI bound but also enables prosperous downstream tasks than the previous work. By comparing with 17 pretraining baselines, we empirically verify that MoleculeSDE can learn an expressive representation with state-of-the-art performance on 26 out of 32 downstream tasks.

Sean Bin Yang, Chenjuan Guo, Jilin Hu et al.

In step with the digitalization of transportation, we are witnessing a growing range of path-based smart-city applications, e.g., travel-time estimation and travel path ranking. A temporal path(TP) that includes temporal information, e.g., departure time, into the path is fundamental to enable such applications. In this setting, it is essential to learn generic temporal path representations(TPRs) that consider spatial and temporal correlations simultaneously and that can be used in different applications, i.e., downstream tasks. Existing methods fail to achieve the goal since (i) supervised methods require large amounts of task-specific labels when training and thus fail to generalize the obtained TPRs to other tasks; (ii) through unsupervised methods can learn generic representations, they disregard the temporal aspect, leading to sub-optimal results. To contend with the limitations of existing solutions, we propose a Weakly-Supervised Contrastive (WSC) learning model. We first propose a temporal path encoder that encodes both the spatial and temporal information of a temporal path into a TPR. To train the encoder, we introduce weak labels that are easy and inexpensive to obtain and are relevant to different tasks, e.g., temporal labels indicating peak vs. off-peak hours from departure times. Based on the weak labels, we construct meaningful positive and negative temporal path samples by considering both spatial and temporal information, which facilities training the encoder using contrastive learning by pulling closer to the positive samples' representations while pushing away the negative samples' representations. To better guide contrastive learning, we propose a learning strategy based on Curriculum Learning such that the learning performs from easy to hard training instances. Experiments studies verify the effectiveness of the proposed method.

Yinuo Zhao, Kun Wu, Zhiyuan Xu et al.

Vision-based autonomous urban driving in dense traffic is quite challenging due to the complicated urban environment and the dynamics of the driving behaviors. Widely-applied methods either heavily rely on hand-crafted rules or learn from limited human experience, which makes them hard to generalize to rare but critical scenarios. In this paper, we present a novel CAscade Deep REinforcement learning framework, CADRE, to achieve model-free vision-based autonomous urban driving. In CADRE, to derive representative latent features from raw observations, we first offline train a Co-attention Perception Module (CoPM) that leverages the co-attention mechanism to learn the inter-relationships between the visual and control information from a pre-collected driving dataset. Cascaded by the frozen CoPM, we then present an efficient distributed proximal policy optimization framework to online learn the driving policy under the guidance of particularly designed reward functions. We perform a comprehensive empirical study with the CARLA NoCrash benchmark as well as specific obstacle avoidance scenarios in autonomous urban driving tasks. The experimental results well justify the effectiveness of CADRE and its superiority over the state-of-the-art by a wide margin.