Single-step retrosynthesis (SSR) in organic chemistry is increasingly benefiting from deep learning (DL) techniques in computer-aided synthesis design. While template-free DL models are flexible and promising for retrosynthesis prediction, they often ignore vital 2D molecular information and struggle with atom alignment for node generation, resulting in lower performance compared to the template-based and semi-template-based methods. To address these issues, we introduce Node-Aligned Graph-to-Graph (NAG2G), a transformer-based template-free DL model. NAG2G combines 2D molecular graphs and 3D conformations to retain comprehensive molecular details and incorporates product-reactant atom mapping through node alignment which determines the order of the node-by-node graph outputs process in an auto-regressive manner. Through rigorous benchmarking and detailed case studies, we have demonstrated that NAG2G stands out with its remarkable predictive accuracy on the expansive datasets of USPTO-50k and USPTO-FULL. Moreover, the model's practical utility is underscored by its successful prediction of synthesis pathways for multiple drug candidate molecules. This not only proves NAG2G's robustness but also its potential to revolutionize the prediction of complex chemical synthesis processes for future synthetic route design tasks.
Video scene graph generation (VidSGG) aims to identify objects in visual scenes and infer their relationships for a given video. It requires not only a comprehensive understanding of each object scattered on the whole scene but also a deep dive into their temporal motions and interactions. Inherently, object pairs and their relationships enjoy spatial co-occurrence correlations within each image and temporal consistency/transition correlations across different images, which can serve as prior knowledge to facilitate VidSGG model learning and inference. In this work, we propose a spatial-temporal knowledge-embedded transformer (STKET) that incorporates the prior spatial-temporal knowledge into the multi-head cross-attention mechanism to learn more representative relationship representations. Specifically, we first learn spatial co-occurrence and temporal transition correlations in a statistical manner. Then, we design spatial and temporal knowledge-embedded layers that introduce the multi-head cross-attention mechanism to fully explore the interaction between visual representation and the knowledge to generate spatial- and temporal-embedded representations, respectively. Finally, we aggregate these representations for each subject-object pair to predict the final semantic labels and their relationships. Extensive experiments show that STKET outperforms current competing algorithms by a large margin, e.g., improving the mR@50 by 8.1%, 4.7%, and 2.1% on different settings over current algorithms.
In scene graph generation (SGG), learning with cross-entropy loss yields biased predictions owing to the severe imbalance in the distribution of the relationship labels in the dataset. Thus, this study proposes a method to generate scene graphs using optimal transport as a measure for comparing two probability distributions. We apply learning with the optimal transport loss, which reflects the similarity between the labels in terms of transportation cost, for predicate classification in SGG. In the proposed approach, the transportation cost of the optimal transport is defined using the similarity of words obtained from the pre-trained model. The experimental evaluation of the effectiveness demonstrates that the proposed method outperforms existing methods in terms of mean Recall@50 and 100. Furthermore, it improves the recall of the relationship labels scarcely available in the dataset.
Many studies focus on improving pretraining or developing new backbones in text-video retrieval. However, existing methods may suffer from the learning and inference bias issue, as recent research suggests in other text-video-related tasks. For instance, spatial appearance features on action recognition or temporal object co-occurrences on video scene graph generation could induce spurious correlations. In this work, we present a unique and systematic study of a temporal bias due to frame length discrepancy between training and test sets of trimmed video clips, which is the first such attempt for a text-video retrieval task, to the best of our knowledge. We first hypothesise and verify the bias on how it would affect the model illustrated with a baseline study. Then, we propose a causal debiasing approach and perform extensive experiments and ablation studies on the Epic-Kitchens-100, YouCook2, and MSR-VTT datasets. Our model overpasses the baseline and SOTA on nDCG, a semantic-relevancy-focused evaluation metric which proves the bias is mitigated, as well as on the other conventional metrics.
Scene Graph Generation is a critical enabler of environmental comprehension for autonomous robotic systems. Most of existing methods, however, are often thwarted by the intricate dynamics of background complexity, which limits their ability to fully decode the inherent topological information of the environment. Additionally, the wealth of contextual information encapsulated within depth cues is often left untapped, rendering existing approaches less effective. To address these shortcomings, we present STDG, an avant-garde Depth-Guided One-Stage Scene Graph Generation methodology. The innovative architecture of STDG is a triad of custom-built modules: The Depth Guided HHA Representation Generation Module, the Depth Guided Semi-Teaching Network Learning Module, and the Depth Guided Scene Graph Generation Module. This trifecta of modules synergistically harnesses depth information, covering all aspects from depth signal generation and depth feature utilization, to the final scene graph prediction. Importantly, this is achieved without imposing additional computational burden during the inference phase. Experimental results confirm that our method significantly enhances the performance of one-stage scene graph generation baselines.
A graph is a very common and powerful data structure used for modeling communication and social networks. Models that generate graphs with arbitrary features are important basic technologies in repeated simulations of networks and prediction of topology changes. Although existing generative models for graphs are useful for providing graphs similar to real-world graphs, graph generation models with tunable features have been less explored in the field. Previously, we have proposed GraphTune, a generative model for graphs that continuously tune specific graph features of generated graphs while maintaining most of the features of a given graph dataset. However, the tuning accuracy of graph features in GraphTune has not been sufficient for practical applications. In this paper, we propose a method to improve the accuracy of GraphTune by adding a new mechanism to feed back errors of graph features of generated graphs and by training them alternately and independently. Experiments on a real-world graph dataset showed that the features in the generated graphs are accurately tuned compared with conventional models.
Scene Graph Generation (SGG) has achieved significant progress recently. However, most previous works rely heavily on fixed-size entity representations based on bounding box proposals, anchors, or learnable queries. As each representation's cardinality has different trade-offs between performance and computation overhead, extracting highly representative features efficiently and dynamically is both challenging and crucial for SGG. In this work, a novel architecture called RepSGG is proposed to address the aforementioned challenges, formulating a subject as queries, an object as keys, and their relationship as the maximum attention weight between pairwise queries and keys. With more fine-grained and flexible representation power for entities and relationships, RepSGG learns to sample semantically discriminative and representative points for relationship inference. Moreover, the long-tailed distribution also poses a significant challenge for generalization of SGG. A run-time performance-guided logit adjustment (PGLA) strategy is proposed such that the relationship logits are modified via affine transformations based on run-time performance during training. This strategy encourages a more balanced performance between dominant and rare classes. Experimental results show that RepSGG achieves the state-of-the-art or comparable performance on the Visual Genome and Open Images V6 datasets with fast inference speed, demonstrating the efficacy and efficiency of the proposed methods.
Current scene graph datasets suffer from strong long-tail distributions of their predicate classes. Due to a very low number of some predicate classes in the test sets, no reliable metrics can be retrieved for the rarest classes. We construct a new panoptic scene graph dataset and a set of metrics that are designed as a benchmark for the predictive performance especially on rare predicate classes. To construct the new dataset, we propose a model-assisted annotation pipeline that efficiently finds rare predicate classes that are hidden in a large set of images like needles in a haystack. Contrary to prior scene graph datasets, Haystack contains explicit negative annotations, i.e. annotations that a given relation does not have a certain predicate class. Negative annotations are helpful especially in the field of scene graph generation and open up a whole new set of possibilities to improve current scene graph generation models. Haystack is 100% compatible with existing panoptic scene graph datasets and can easily be integrated with existing evaluation pipelines. Our dataset and code can be found here: https://lorjul.github.io/haystack/. It includes annotation files and simple to use scripts and utilities, to help with integrating our dataset in existing work.
Scene Graph Generation (SGG) plays a pivotal role in downstream vision-language tasks. Existing SGG methods typically suffer from poor compositional generalizations on unseen triplets. They are generally trained on incompletely annotated scene graphs that contain dominant triplets and tend to bias toward these seen triplets during inference. To address this issue, we propose a Triplet Calibration and Reduction (T-CAR) framework in this paper. In our framework, a triplet calibration loss is first presented to regularize the representations of diverse triplets and to simultaneously excavate the unseen triplets in incompletely annotated training scene graphs. Moreover, the unseen space of scene graphs is usually several times larger than the seen space since it contains a huge number of unrealistic compositions. Thus, we propose an unseen space reduction loss to shift the attention of excavation to reasonable unseen compositions to facilitate the model training. Finally, we propose a contextual encoder to improve the compositional generalizations of unseen triplets by explicitly modeling the relative spatial relations between subjects and objects. Extensive experiments show that our approach achieves consistent improvements for zero-shot SGG over state-of-the-art methods. The code is available at https://github.com/jkli1998/T-CAR.
Object proposal generation serves as a standard pre-processing step in Vision-Language (VL) tasks (image captioning, visual question answering, etc.). The performance of object proposals generated for VL tasks is currently evaluated across all available annotations, a protocol that we show is misaligned - higher scores do not necessarily correspond to improved performance on downstream VL tasks. Our work serves as a study of this phenomenon and explores the effectiveness of semantic grounding to mitigate its effects. To this end, we propose evaluating object proposals against only a subset of available annotations, selected by thresholding an annotation importance score. Importance of object annotations to VL tasks is quantified by extracting relevant semantic information from text describing the image. We show that our method is consistent and demonstrates greatly improved alignment with annotations selected by image captioning metrics and human annotation when compared against existing techniques. Lastly, we compare current detectors used in the Scene Graph Generation (SGG) benchmark as a use case, which serves as an example of when traditional object proposal evaluation techniques are misaligned.
As the field of Large Language Models (LLMs) evolves at an accelerated pace, the critical need to assess and monitor their performance emerges. We introduce a benchmarking framework focused on knowledge graph engineering (KGE) accompanied by three challenges addressing syntax and error correction, facts extraction and dataset generation. We show that while being a useful tool, LLMs are yet unfit to assist in knowledge graph generation with zero-shot prompting. Consequently, our LLM-KG-Bench framework provides automatic evaluation and storage of LLM responses as well as statistical data and visualization tools to support tracking of prompt engineering and model performance.
Scene Graph Generation (SGG) as a critical task in image understanding, facing the challenge of head-biased prediction caused by the long-tail distribution of predicates. However, current unbiased SGG methods can easily prioritize improving the prediction of tail predicates while ignoring the substantial sacrifice in the prediction of head predicates, leading to a shift from head bias to tail bias. To address this issue, we propose a model-agnostic Head-Tail Collaborative Learning (HTCL) network that includes head-prefer and tail-prefer feature representation branches that collaborate to achieve accurate recognition of both head and tail predicates. We also propose a self-supervised learning approach to enhance the prediction ability of the tail-prefer feature representation branch by constraining tail-prefer predicate features. Specifically, self-supervised learning converges head predicate features to their class centers while dispersing tail predicate features as much as possible through contrast learning and head center loss. We demonstrate the effectiveness of our HTCL by applying it to various SGG models on VG150, Open Images V6 and GQA200 datasets. The results show that our method achieves higher mean Recall with a minimal sacrifice in Recall and achieves a new state-of-the-art overall performance. Our code is available at https://github.com/wanglei0618/HTCL.
Graph generation poses a significant challenge as it involves predicting a complete graph with multiple nodes and edges based on simply a given label. This task also carries fundamental importance to numerous real-world applications, including de-novo drug and molecular design. In recent years, several successful methods have emerged in the field of graph generation. However, these approaches suffer from two significant shortcomings: (1) the underlying Graph Neural Network (GNN) architectures used in these methods are often underexplored; and (2) these methods are often evaluated on only a limited number of metrics. To fill this gap, we investigate the expressiveness of GNNs under the context of the molecular graph generation task, by replacing the underlying GNNs of graph generative models with more expressive GNNs. Specifically, we analyse the per- formance of six GNNs in two different generative frameworks -- autoregressive generation models, such as GCPN and GraphAF, and one-shot generation models, such as GraphEBM -- on six different molecular generative objectives on the ZINC-250k dataset. Through our extensive experiments, we demonstrate that advanced GNNs can indeed improve the performance of GCPN, GraphAF, and GraphEBM on molecular generation tasks, but GNN expressiveness is not a necessary condition for a good GNN-based generative model. Moreover, we show that GCPN and GraphAF with advanced GNNs can achieve state-of-the-art results across 17 other non-GNN-based graph generative approaches, such as variational autoencoders and Bayesian optimisation models, on the proposed molecular generative objectives (DRD2, Median1, Median2), which are impor- tant metrics for de-novo molecular design.
Emotion recognition in conversation (ERC) has received increasing attention from researchers due to its wide range of applications.As conversation has a natural graph structure,numerous approaches used to model ERC based on graph convolutional networks (GCNs) have yielded significant results.However,the aggregation approach of traditional GCNs suffers from the node information redundancy problem,leading to node discriminant information loss.Additionally,single-layer GCNs lack the capacity to capture long-range contextual information from the graph. Furthermore,the majority of approaches are based on textual modality or stitching together different modalities, resulting in a weak ability to capture interactions between modalities. To address these problems, we present the relational bilevel aggregation graph convolutional network (RBA-GCN), which consists of three modules: the graph generation module (GGM), similarity-based cluster building module (SCBM) and bilevel aggregation module (BiAM). First, GGM constructs a novel graph to reduce the redundancy of target node information.Then,SCBM calculates the node similarity in the target node and its structural neighborhood, where noisy information with low similarity is filtered out to preserve the discriminant information of the node. Meanwhile, BiAM is a novel aggregation method that can preserve the information of nodes during the aggregation process. This module can construct the interaction between different modalities and capture long-range contextual information based on similarity clusters. On both the IEMOCAP and MELD datasets, the weighted average F1 score of RBA-GCN has a 2.17$\sim$5.21\% improvement over that of the most advanced method.Our code is available at https://github.com/luftmenscher/RBA-GCN and our article with the same name has been published in IEEE/ACM Transactions on Audio,Speech,and Language Processing,vol.31,2023
Recent years have seen a growing interest in Scene Graph Generation (SGG), a comprehensive visual scene understanding task that aims to predict entity relationships using a relation encoder-decoder pipeline stacked on top of an object encoder-decoder backbone. Unfortunately, current SGG methods suffer from an information loss regarding the entities local-level cues during the relation encoding process. To mitigate this, we introduce the Vision rElation TransfOrmer (VETO), consisting of a novel local-level entity relation encoder. We further observe that many existing SGG methods claim to be unbiased, but are still biased towards either head or tail classes. To overcome this bias, we introduce a Mutually Exclusive ExperT (MEET) learning strategy that captures important relation features without bias towards head or tail classes. Experimental results on the VG and GQA datasets demonstrate that VETO + MEET boosts the predictive performance by up to 47 percentage over the state of the art while being 10 times smaller.
Relational Language-Image Pre-training (RLIP) aims to align vision representations with relational texts, thereby advancing the capability of relational reasoning in computer vision tasks. However, hindered by the slow convergence of RLIPv1 architecture and the limited availability of existing scene graph data, scaling RLIPv1 is challenging. In this paper, we propose RLIPv2, a fast converging model that enables the scaling of relational pre-training to large-scale pseudo-labelled scene graph data. To enable fast scaling, RLIPv2 introduces Asymmetric Language-Image Fusion (ALIF), a mechanism that facilitates earlier and deeper gated cross-modal fusion with sparsified language encoding layers. ALIF leads to comparable or better performance than RLIPv1 in a fraction of the time for pre-training and fine-tuning. To obtain scene graph data at scale, we extend object detection datasets with free-form relation labels by introducing a captioner (e.g., BLIP) and a designed Relation Tagger. The Relation Tagger assigns BLIP-generated relation texts to region pairs, thus enabling larger-scale relational pre-training. Through extensive experiments conducted on Human-Object Interaction Detection and Scene Graph Generation, RLIPv2 shows state-of-the-art performance on three benchmarks under fully-finetuning, few-shot and zero-shot settings. Notably, the largest RLIPv2 achieves 23.29mAP on HICO-DET without any fine-tuning, yields 32.22mAP with just 1% data and yields 45.09mAP with 100% data. Code and models are publicly available at https://github.com/JacobYuan7/RLIPv2.
3D scene graph prediction is a task that aims to concurrently predict object classes and their relationships within a 3D environment. As these environments are primarily designed by and for humans, incorporating commonsense knowledge regarding objects and their relationships can significantly constrain and enhance the prediction of the scene graph. In this paper, we investigate the application of commonsense knowledge graphs for 3D scene graph prediction on point clouds of indoor scenes. Through experiments conducted on a real-world indoor dataset, we demonstrate that integrating external commonsense knowledge via the message-passing method leads to a 15.0 % improvement in scene graph prediction accuracy with external knowledge and $7.96\%$ with internal knowledge when compared to state-of-the-art algorithms. We also tested in the real world with 10 frames per second for scene graph generation to show the usage of the model in a more realistic robotics setting.
Scene Graph Generation (SGG) aims to detect all the visual relation triplets <sub, pred, obj> in a given image. With the emergence of various advanced techniques for better utilizing both the intrinsic and extrinsic information in each relation triplet, SGG has achieved great progress over the recent years. However, due to the ubiquitous long-tailed predicate distributions, today's SGG models are still easily biased to the head predicates. Currently, the most prevalent debiasing solutions for SGG are re-balancing methods, e.g., changing the distributions of original training samples. In this paper, we argue that all existing re-balancing strategies fail to increase the diversity of the relation triplet features of each predicate, which is critical for robust SGG. To this end, we propose a novel Compositional Feature Augmentation (CFA) strategy, which is the first unbiased SGG work to mitigate the bias issue from the perspective of increasing the diversity of triplet features. Specifically, we first decompose each relation triplet feature into two components: intrinsic feature and extrinsic feature, which correspond to the intrinsic characteristics and extrinsic contexts of a relation triplet, respectively. Then, we design two different feature augmentation modules to enrich the feature diversity of original relation triplets by replacing or mixing up either their intrinsic or extrinsic features from other samples. Due to its model-agnostic nature, CFA can be seamlessly incorporated into various SGG frameworks. Extensive ablations have shown that CFA achieves a new state-of-the-art performance on the trade-off between different metrics.
Scene graph generation aims to detect visual relationship triplets, (subject, predicate, object). Due to biases in data, current models tend to predict common predicates, e.g. "on" and "at", instead of informative ones, e.g. "standing on" and "looking at". This tendency results in the loss of precise information and overall performance. If a model only uses "stone on road" rather than "stone blocking road" to describe an image, it may be a grave misunderstanding. We argue that this phenomenon is caused by two imbalances: semantic space level imbalance and training sample level imbalance. For this problem, we propose DB-SGG, an effective framework based on debiasing but not the conventional distribution fitting. It integrates two components: Semantic Debiasing (SD) and Balanced Predicate Learning (BPL), for these imbalances. SD utilizes a confusion matrix and a bipartite graph to construct predicate relationships. BPL adopts a random undersampling strategy and an ambiguity removing strategy to focus on informative predicates. Benefiting from the model-agnostic process, our method can be easily applied to SGG models and outperforms Transformer by 136.3%, 119.5%, and 122.6% on mR@20 at three SGG sub-tasks on the SGG-VG dataset. Our method is further verified on another complex SGG dataset (SGG-GQA) and two downstream tasks (sentence-to-graph retrieval and image captioning).
The task of dynamic scene graph generation (DynSGG) aims to generate scene graphs for given videos, which involves modeling the spatial-temporal information in the video. However, due to the long-tailed distribution of samples in the dataset, previous DynSGG models fail to predict the tail predicates. We argue that this phenomenon is due to previous methods that only pay attention to the local spatial-temporal information and neglect the consistency of multiple frames. To solve this problem, we propose a novel DynSGG model based on multi-task learning, DynSGG-MTL, which introduces the local interaction information and global human-action interaction information. The interaction between objects and frame features makes the model more fully understand the visual context of the single image. Long-temporal human actions supervise the model to generate multiple scene graphs that conform to the global constraints and avoid the model being unable to learn the tail predicates. Extensive experiments on Action Genome dataset demonstrate the efficacy of our proposed framework, which not only improves the dynamic scene graph generation but also alleviates the long-tail problem.