Contextual Representation Anchor Network to Alleviate Selection Bias in Few-Shot Drug Discovery

In the drug discovery process, the low success rate of drug candidate screening often leads to insufficient labeled data, causing the few-shot learning problem in molecular property prediction. Existing methods for few-shot molecular property prediction overlook the sample selection bias, which arises from non-random sample selection in chemical experiments. This bias in data representativeness leads to suboptimal performance. To overcome this challenge, we present a novel method named contextual representation anchor Network (CRA), where an anchor refers to a cluster center of the representations of molecules and serves as a bridge to transfer enriched contextual knowledge into molecular representations and enhance their expressiveness. CRA introduces a dual-augmentation mechanism that includes context augmentation, which dynamically retrieves analogous unlabeled molecules and captures their task-specific contextual knowledge to enhance the anchors, and anchor augmentation, which leverages the anchors to augment the molecular representations. We evaluate our approach on the MoleculeNet and FS-Mol benchmarks, as well as in domain transfer experiments. The results demonstrate that CRA outperforms the state-of-the-art by 2.60% and 3.28% in AUC and $\Delta$AUC-PR metrics, respectively, and exhibits superior generalization capabilities.

Dual-Label Learning With Irregularly Present Labels

In multi-task learning, we often encounter the case when the presence of labels across samples exhibits irregular patterns: samples can be fully labeled, partially labeled or unlabeled. Taking drug analysis as an example, multiple toxicity properties of a drug molecule may not be concurrently available due to experimental limitations. It triggers a demand for a new training and inference mechanism that could accommodate irregularly present labels and maximize the utility of any available label information. In this work, we focus on the two-label learning task, and propose a novel training and inference framework, Dual-Label Learning (DLL). The DLL framework formulates the problem into a dual-function system, in which the two functions should simultaneously satisfy standard supervision, structural duality and probabilistic duality. DLL features a dual-tower model architecture that explicitly captures the information exchange between labels, aimed at maximizing the utility of partially available labels in understanding label correlation. During training, label imputation for missing labels is conducted as part of the forward propagation process, while during inference, labels are regarded as unknowns of a bivariate system of equations and are solved jointly. Theoretical analysis guarantees the feasibility of DLL, and extensive experiments are conducted to verify that by explicitly modeling label correlation and maximizing the utility of available labels, our method makes consistently better predictions than baseline approaches by up to a 10% gain in F1-score or MAPE. Remarkably, our method provided with data at a label missing rate as high as 60% can achieve similar or even better results than baseline approaches at a label missing rate of only 10%.

GNN-MolKAN: Harnessing the Power of KAN to Advance Molecular Representation Learning with GNNs

Effective molecular representation learning is crucial for molecular property prediction and drug design. However, existing approaches struggle with limitations in insufficient annotations and suboptimal architecture design. For instance, Graph Neural Networks (GNNs) suffer from over-squashing, causing the loss of important structural details in molecules, thus impairing molecular representations. In this work, we propose a new class of GNNs, GNN-MolKAN and its augmented variant, GNN-MolKAN+, that integrate the Kolmogorov-Arnold Networks (KAN) architecture from AI + Science into GNNs to address these challenges. Additionally, we introduce Adaptive FastKAN (AdFastKAN), an advanced KAN that offers increased stability and speed, further enhancing the performance of standard GNNs. Notably, our approach holds three key benefits: 1) Superior Performance: GNN-MolKAN and GNN-MolKAN+ demonstrate superior prediction ability, robust generalization to unseen scaffolds, and versatile transferability across different GNN architectures. 2) Efficiency: These models require less computational time and fewer parameters while matching or surpassing the state-of-the-art (SOTA) self-supervised methods. 3) Few-shot Learning Ability: GNN-MolKAN demonstrates great potential in few-shot learning scenarios, achieving an average improvement of 6.97% across few-shot benchmarks. Overall, we validate our architecture on 6 classification datasets, 6 regression datasets, and 4 few-shot learning datasets, consistently achieving highly competitive results across all of them.

Physical formula enhanced multi-task learning for pharmacokinetics prediction

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.

OFVL-MS: Once for Visual Localization across Multiple Indoor Scenes

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.

Multiscale Positive-Unlabeled Detection of AI-Generated Texts

Recent releases of Large Language Models (LLMs), e.g. ChatGPT, are astonishing at generating human-like texts, but they may get misused for fake scholarly texts, fake news, fake tweets, et cetera. Previous works have proposed methods to detect these multiscale AI-generated texts, including simple ML classifiers, pretrained-model-based training-agnostic methods, and finetuned language classification models. However, mainstream detectors are formulated without considering the factor of corpus length: shorter corpuses are harder to detect compared with longer ones for shortage of informative features. In this paper, a Multiscale Positive-Unlabeled (MPU) training framework is proposed to address the challenge of multiscale text detection. Firstly, we acknowledge the human-resemblance property of short machine texts, and rephrase text classification as a Positive-Unlabeled (PU) problem by marking these short machine texts as "unlabeled" during training. In this PU context, we propose the length-sensitive Multiscale PU Loss, where we use a recurrent model in abstraction to estimate positive priors of scale-variant corpuses. Additionally, we introduce a Text Multiscaling module to enrich training corpuses. Experiments show that our MPU method augments detection performance on long AI-generated text, and significantly improves short-corpus detection of language model detectors. Language Models trained with MPU could outcompete existing detectors by large margins on multiscale AI-generated texts. The codes are available at https://github.com/mindspore-lab/mindone/tree/master/examples/detect_chatgpt and https://github.com/YuchuanTian/AIGC_text_detector.

Pillar R-CNN for Point Cloud 3D Object Detection

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.

OAMatcher: An Overlapping Areas-based Network for Accurate Local Feature Matching

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.

An Electromagnetic-Information-Theory Based Model for Efficient Characterization of MIMO Systems in Complex Space

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.

DeepMatcher: A Deep Transformer-based Network for Robust and Accurate Local Feature Matching

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.