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Effective molecular representation learning is crucial for advancing molecular property prediction and drug design. Mainstream molecular representation learning approaches are based on Graph Neural Networks (GNNs). However, these approaches struggle with three significant challenges: insufficient annotations, molecular diversity, and architectural limitations such as over-squashing, which leads to the loss of critical structural details. To address these challenges, we introduce a new class of GNNs that integrates the Kolmogorov-Arnold Networks (KANs), known for their robust data-fitting capabilities and high accuracy in small-scale AI + Science tasks. By incorporating KANs into GNNs, our model enhances the representation of molecular structures. We further advance this approach with a variant called SwallowKAN (SKAN), which employs adaptive Radial Basis Functions (RBFs) as the core of the non-linear neurons. This innovation improves both computational efficiency and adaptability to diverse molecular structures. Building on the strengths of SKAN, we propose a new class of GNNs, GNN-SKAN, and its augmented variant, GNN-SKAN+, which incorporates a SKAN-based classifier to further boost performance. To our knowledge, this is the first work to integrate KANs into GNN architectures tailored for molecular representation learning. Experiments across 6 classification datasets, 6 regression datasets, and 4 few-shot learning datasets demonstrate that our approach achieves new state-of-the-art performance in terms of accuracy and computational cost., Comment: 10 pages, 6 figures

Artificial intelligence (AI) technology has demonstrated remarkable potential in drug dis-covery, where pharmacokinetics plays a crucial role in determining the dosage, safety, and efficacy of new drugs. A major challenge for AI-driven drug discovery (AIDD) is the scarcity of high-quality data, which often requires extensive wet-lab work. A typical example of this is pharmacokinetic experiments. In this work, we develop a physical formula enhanced mul-ti-task learning (PEMAL) method that predicts four key parameters of pharmacokinetics simultaneously. By incorporating physical formulas into the multi-task framework, PEMAL facilitates effective knowledge sharing and target alignment among the pharmacokinetic parameters, thereby enhancing the accuracy of prediction. Our experiments reveal that PEMAL significantly lowers the data demand, compared to typical Graph Neural Networks. Moreover, we demonstrate that PEMAL enhances the robustness to noise, an advantage that conventional Neural Networks do not possess. Another advantage of PEMAL is its high flexibility, which can be potentially applied to other multi-task machine learning scenarios. Overall, our work illustrates the benefits and potential of using PEMAL in AIDD and other scenarios with data scarcity and noise.

In this work, we seek to predict camera poses across scenes with a multi-task learning manner, where we view the localization of each scene as a new task. We propose OFVL-MS, a unified framework that dispenses with the traditional practice of training a model for each individual scene and relieves gradient conflict induced by optimizing multiple scenes collectively, enabling efficient storage yet precise visual localization for all scenes. Technically, in the forward pass of OFVL-MS, we design a layer-adaptive sharing policy with a learnable score for each layer to automatically determine whether the layer is shared or not. Such sharing policy empowers us to acquire task-shared parameters for a reduction of storage cost and task-specific parameters for learning scene-related features to alleviate gradient conflict. In the backward pass of OFVL-MS, we introduce a gradient normalization algorithm that homogenizes the gradient magnitude of the task-shared parameters so that all tasks converge at the same pace. Furthermore, a sparse penalty loss is applied on the learnable scores to facilitate parameter sharing for all tasks without performance degradation. We conduct comprehensive experiments on multiple benchmarks and our new released indoor dataset LIVL, showing that OFVL-MS families significantly outperform the state-of-the-arts with fewer parameters. We also verify that OFVL-MS can generalize to a new scene with much few parameters while gaining superior localization performance.

Recent releases of Large Language Models (LLMs), e.g. ChatGPT, are astonishing at generating human-like texts, but they may impact the authenticity of texts. Previous works proposed methods to detect these AI-generated texts, including simple ML classifiers, pretrained-model-based zero-shot methods, and finetuned language classification models. However, mainstream detectors always fail on short texts, like SMSes, Tweets, and reviews. In this paper, a Multiscale Positive-Unlabeled (MPU) training framework is proposed to address the difficulty of short-text detection without sacrificing long-texts. Firstly, we acknowledge the human-resemblance property of short machine texts, and rephrase AI text detection as a partial Positive-Unlabeled (PU) problem by regarding these short machine texts as partially ``unlabeled". Then in this PU context, we propose the length-sensitive Multiscale PU Loss, where a recurrent model in abstraction is used to estimate positive priors of scale-variant corpora. Additionally, we introduce a Text Multiscaling module to enrich training corpora. Experiments show that our MPU method augments detection performance on long AI-generated texts, and significantly improves short-text detection of language model detectors. Language Models trained with MPU could outcompete existing detectors on various short-text and long-text detection benchmarks. The codes are available at https://github.com/mindspore-lab/mindone/tree/master/examples/detect_chatgpt and https://github.com/YuchuanTian/AIGC_text_detector., Comment: ICLR2024 (Spotlight)

The performance of point cloud 3D object detection hinges on effectively representing raw points, grid-based voxels or pillars. Recent two-stage 3D detectors typically take the point-voxel-based R-CNN paradigm, i.e., the first stage resorts to the 3D voxel-based backbone for 3D proposal generation on bird-eye-view (BEV) representation and the second stage refines them via the intermediate point representation. Their primary mechanisms involve the utilization of intermediary keypoints to restore the substantial 3D structure context from the converted BEV representation. The skilled point-voxel feature interaction, however, makes the entire detection pipeline more complex and compute-intensive. In this paper, we take a different viewpoint -- the pillar-based BEV representation owns sufficient capacity to preserve the 3D structure. In light of the latest advances in BEV-based perception, we devise a conceptually simple yet effective two-stage 3D detection architecture, named Pillar R-CNN. On top of densified BEV feature maps, Pillar R-CNN can easily introduce the feature pyramid architecture to generate 3D proposals at various scales and take the simple 2D R-CNN style detect head for box refinement. Our Pillar R-CNN performs favorably against state-of-the-art 3D detectors on the large-scale Waymo Open Dataset but at a small extra cost. It should be highlighted that further exploration into BEV perception for applications involving autonomous driving is now possible thanks to the effective and elegant Pillar R-CNN architecture.

Local feature matching is an essential component in many visual applications. In this work, we propose OAMatcher, a Tranformer-based detector-free method that imitates humans behavior to generate dense and accurate matches. Firstly, OAMatcher predicts overlapping areas to promote effective and clean global context aggregation, with the key insight that humans focus on the overlapping areas instead of the entire images after multiple observations when matching keypoints in image pairs. Technically, we first perform global information integration across all keypoints to imitate the humans behavior of observing the entire images at the beginning of feature matching. Then, we propose Overlapping Areas Prediction Module (OAPM) to capture the keypoints in co-visible regions and conduct feature enhancement among them to simulate that humans transit the focus regions from the entire images to overlapping regions, hence realizeing effective information exchange without the interference coming from the keypoints in non overlapping areas. Besides, since humans tend to leverage probability to determine whether the match labels are correct or not, we propose a Match Labels Weight Strategy (MLWS) to generate the coefficients used to appraise the reliability of the ground-truth match labels, while alleviating the influence of measurement noise coming from the data. Moreover, we integrate depth-wise convolution into Tranformer encoder layers to ensure OAMatcher extracts local and global feature representation concurrently. Comprehensive experiments demonstrate that OAMatcher outperforms the state-of-the-art methods on several benchmarks, while exhibiting excellent robustness to extreme appearance variants. The source code is available at https://github.com/DK-HU/OAMatcher.

It is the pursuit of a multiple-input-multiple-output (MIMO) system to approach and even break the limit of channel capacity. However, it is always a big challenge to efficiently characterize the MIMO systems in complex space and get better propagation performance than the conventional MIMO systems considering only free space, which is important for guiding the power and phase allocation of antenna units. In this manuscript, an Electromagnetic-Information-Theory (EMIT) based model is developed for efficient characterization of MIMO systems in complex space. The group-T-matrix-based multiple scattering fast algorithm, the mode-decomposition-based characterization method, and their joint theoretical framework in complex space are discussed. Firstly, key informatics parameters in free electromagnetic space based on a dyadic Green's function are derived. Next, a novel group-T-matrix-based multiple scattering fast algorithm is developed to describe a representative inhomogeneous electromagnetic space. All the analytical results are validated by simulations. In addition, the complete form of the EMIT-based model is proposed to derive the informatics parameters frequently used in electromagnetic propagation, through integrating the mode analysis method with the dyadic Green's function matrix. Finally, as a proof-or-concept, microwave anechoic chamber measurements of a cylindrical array is performed, demonstrating the effectiveness of the EMIT-based model. Meanwhile, a case of image transmission with limited power is presented to illustrate how to use this EMIT-based model to guide the power and phase allocation of antenna units for real MIMO applications., Comment: 13 pages, 14 figures

Local feature matching between images remains a challenging task, especially in the presence of significant appearance variations, e.g., extreme viewpoint changes. In this work, we propose DeepMatcher, a deep Transformer-based network built upon our investigation of local feature matching in detector-free methods. The key insight is that local feature matcher with deep layers can capture more human-intuitive and simpler-to-match features. Based on this, we propose a Slimming Transformer (SlimFormer) dedicated for DeepMatcher, which leverages vector-based attention to model relevance among all keypoints and achieves long-range context aggregation in an efficient and effective manner. A relative position encoding is applied to each SlimFormer so as to explicitly disclose relative distance information, further improving the representation of keypoints. A layer-scale strategy is also employed in each SlimFormer to enable the network to assimilate message exchange from the residual block adaptively, thus allowing it to simulate the human behaviour that humans can acquire different matching cues each time they scan an image pair. To facilitate a better adaption of the SlimFormer, we introduce a Feature Transition Module (FTM) to ensure a smooth transition in feature scopes with different receptive fields. By interleaving the self- and cross-SlimFormer multiple times, DeepMatcher can easily establish pixel-wise dense matches at coarse level. Finally, we perceive the match refinement as a combination of classification and regression problems and design Fine Matches Module to predict confidence and offset concurrently, thereby generating robust and accurate matches. Experimentally, we show that DeepMatcher significantly outperforms the state-of-the-art methods on several benchmarks, demonstrating the superior matching capability of DeepMatcher.

Behavioral and semantic relationships play a vital role on intelligent self-driving vehicles and ADAS systems. Different from other research focused on trajectory, position, and bounding boxes, relationship data provides a human understandable description of the object's behavior, and it could describe an object's past and future status in an amazingly brief way. Therefore it is a fundamental method for tasks such as risk detection, environment understanding, and decision making. In this paper, we propose RSG-Net (Road Scene Graph Net): a graph convolutional network designed to predict potential semantic relationships from object proposals, and produces a graph-structured result, called "Road Scene Graph". The experimental results indicate that this network, trained on Road Scene Graph dataset, could efficiently predict potential semantic relationships among objects around the ego-vehicle., Comment: 6 pages, 7 figures, accepted by IEEE-IV 2021 conference

Real-time and high-performance 3D object detection is of critical importance for autonomous driving. Recent top-performing 3D object detectors mainly rely on point-based or 3D voxel-based convolutions, which are both computationally inefficient for onboard deployment. In contrast, pillar-based methods use solely 2D convolutions, which consume less computation resources, but they lag far behind their voxel-based counterparts in detection accuracy. In this paper, by examining the primary performance gap between pillar- and voxel-based detectors, we develop a real-time and high-performance pillar-based detector, dubbed PillarNet.The proposed PillarNet consists of a powerful encoder network for effective pillar feature learning, a neck network for spatial-semantic feature fusion and the commonly used detect head. Using only 2D convolutions, PillarNet is flexible to an optional pillar size and compatible with classical 2D CNN backbones, such as VGGNet and ResNet. Additionally, PillarNet benefits from our designed orientation-decoupled IoU regression loss along with the IoU-aware prediction branch. Extensive experimental results on the large-scale nuScenes Dataset and Waymo Open Dataset demonstrate that the proposed PillarNet performs well over state-of-the-art 3D detectors in terms of effectiveness and efficiency. Code is available at \url{https://github.com/agent-sgs/PillarNet}., Comment: ECCV 2022