Deploying reliable deep learning techniques in interdisciplinary applications needs learned models to output accurate and ({even more importantly}) explainable predictions. Existing approaches typically explicate network outputs in a post-hoc fashion, under an implicit assumption that faithful explanations come from accurate predictions/classifications. We have an opposite claim that explanations boost (or even determine) classification. That is, end-to-end learning of explanation factors to augment discriminative representation extraction could be a more intuitive strategy to inversely assure fine-grained explainability, e.g., in those neuroimaging and neuroscience studies with high-dimensional data containing noisy, redundant, and task-irrelevant information. In this paper, we propose such an explainable geometric deep network dubbed as NeuroExplainer, with applications to uncover altered infant cortical development patterns associated with preterm birth. Given fundamental cortical attributes as network input, our NeuroExplainer adopts a hierarchical attention-decoding framework to learn fine-grained attentions and respective discriminative representations to accurately recognize preterm infants from term-born infants at term-equivalent age. NeuroExplainer learns the hierarchical attention-decoding modules under subject-level weak supervision coupled with targeted regularizers deduced from domain knowledge regarding brain development. These prior-guided constraints implicitly maximizes the explainability metrics (i.e., fidelity, sparsity, and stability) in network training, driving the learned network to output detailed explanations and accurate classifications. Experimental results on the public dHCP benchmark suggest that NeuroExplainer led to quantitatively reliable explanation results that are qualitatively consistent with representative neuroimaging studies.

With the development of a series of Galaxy sky surveys in recent years, the observations increased rapidly, which makes the research of machine learning methods for galaxy image recognition a hot topic. Available automatic galaxy image recognition researches are plagued by the large differences in similarity between categories, the imbalance of data between different classes, and the discrepancy between the discrete representation of Galaxy classes and the essentially gradual changes from one morphological class to the adjacent class (DDRGC). These limitations have motivated several astronomers and machine learning experts to design projects with improved galaxy image recognition capabilities. Therefore, this paper proposes a novel learning method, ``Hierarchical Imbalanced data learning with Weighted sampling and Label smoothing" (HIWL). The HIWL consists of three key techniques respectively dealing with the above-mentioned three problems: (1) Designed a hierarchical galaxy classification model based on an efficient backbone network; (2) Utilized a weighted sampling scheme to deal with the imbalance problem; (3) Adopted a label smoothing technique to alleviate the DDRGC problem. We applied this method to galaxy photometric images from the Galaxy Zoo-The Galaxy Challenge, exploring the recognition of completely round smooth, in between smooth, cigar-shaped, edge-on and spiral. The overall classification accuracy is 96.32\%, and some superiorities of the HIWL are shown based on recall, precision, and F1-Score in comparing with some related works. In addition, we also explored the visualization of the galaxy image features and model attention to understand the foundations of the proposed scheme.

The Five-hundred-meter Aperture Spherical radio Telescope (FAST) is the world's largest single-dish radio telescope. Its large reflecting surface achieves unprecedented sensitivity but is prone to damage, such as dents and holes, caused by naturally-occurring falling objects. Hence, the timely and accurate detection of surface defects is crucial for FAST's stable operation. Conventional manual inspection involves human inspectors climbing up and examining the large surface visually, a time-consuming and potentially unreliable process. To accelerate the inspection process and increase its accuracy, this work makes the first step towards automating the inspection of FAST by integrating deep-learning techniques with drone technology. First, a drone flies over the surface along a predetermined route. Since surface defects significantly vary in scale and show high inter-class similarity, directly applying existing deep detectors to detect defects on the drone imagery is highly prone to missing and misidentifying defects. As a remedy, we introduce cross-fusion, a dedicated plug-in operation for deep detectors that enables the adaptive fusion of multi-level features in a point-wise selective fashion, depending on local defect patterns. Consequently, strong semantics and fine-grained details are dynamically fused at different positions to support the accurate detection of defects of various scales and types. Our AI-powered drone-based automated inspection is time-efficient, reliable, and has good accessibility, which guarantees the long-term and stable operation of FAST.

U-shaped networks are widely used in various medical image tasks, such as segmentation, restoration and reconstruction, but most of them usually rely on centralized learning and thus ignore privacy issues. To address the privacy concerns, federated learning (FL) and split learning (SL) have attracted increasing attention. However, it is hard for both FL and SL to balance the local computational cost, model privacy and parallel training simultaneously. To achieve this goal, in this paper, we propose Robust Split Federated Learning (RoS-FL) for U-shaped medical image networks, which is a novel hybrid learning paradigm of FL and SL. Previous works cannot preserve the data privacy, including the input, model parameters, label and output simultaneously. To effectively deal with all of them, we design a novel splitting method for U-shaped medical image networks, which splits the network into three parts hosted by different parties. Besides, the distributed learning methods usually suffer from a drift between local and global models caused by data heterogeneity. Based on this consideration, we propose a dynamic weight correction strategy (\textbf{DWCS}) to stabilize the training process and avoid model drift. Specifically, a weight correction loss is designed to quantify the drift between the models from two adjacent communication rounds. By minimizing this loss, a correction model is obtained. Then we treat the weighted sum of correction model and final round models as the result. The effectiveness of the proposed RoS-FL is supported by extensive experimental results on different tasks. Related codes will be released at https://github.com/Zi-YuanYang/RoS-FL.

Nowadays, Multi-purpose Messaging Mobile App (MMMA) has become increasingly prevalent. MMMAs attract fraudsters and some cybercriminals provide support for frauds via black market accounts (BMAs). Compared to fraudsters, BMAs are not directly involved in frauds and are more difficult to detect. This paper illustrates our BMA detection system SGRL (Self-supervised Graph Representation Learning) used in WeChat, a representative MMMA with over a billion users. We tailor Graph Neural Network and Graph Self-supervised Learning in SGRL for BMA detection. The workflow of SGRL contains a pretraining phase that utilizes structural information, node attribute information and available human knowledge, and a lightweight detection phase. In offline experiments, SGRL outperforms state-of-the-art methods by 16.06%-58.17% on offline evaluation measures. We deploy SGRL in the online environment to detect BMAs on the billion-scale WeChat graph, and it exceeds the alternative by 7.27% on the online evaluation measure. In conclusion, SGRL can alleviate label reliance, generalize well to unseen data, and effectively detect BMAs in WeChat.

In the field of antibody engineering, an essential task is to design a novel antibody whose paratopes bind to a specific antigen with correct epitopes. Understanding antibody structure and its paratope can facilitate a mechanistic understanding of its function. Therefore, antibody structure prediction from its sequence alone has always been a highly valuable problem for de novo antibody design. AlphaFold2, a breakthrough in the field of structural biology, provides a solution to predict protein structure based on protein sequences and computationally expensive coevolutionary multiple sequence alignments (MSAs). However, the computational efficiency and undesirable prediction accuracy of antibodies, especially on the complementarity-determining regions (CDRs) of antibodies limit their applications in the industrially high-throughput drug design. To learn an informative representation of antibodies, we employed a deep antibody language model (ALM) on curated sequences from the observed antibody space database via a transformer model. We also developed a novel model named xTrimoABFold to predict antibody structure from antibody sequence based on the pretrained ALM as well as efficient evoformers and structural modules. The model was trained end-to-end on the antibody structures in PDB by minimizing the ensemble loss of domain-specific focal loss on CDR and the frame-aligned point loss. xTrimoABFold outperforms AlphaFold2 and other protein language model based SOTAs, e.g., OmegaFold, HelixFold-Single, and IgFold with a large significant margin (30+\% improvement on RMSD) while performing 151 times faster than AlphaFold2. To the best of our knowledge, xTrimoABFold achieved state-of-the-art antibody structure prediction. Its improvement in both accuracy and efficiency makes it a valuable tool for de novo antibody design and could make further improvements in immuno-theory.

Out-Of-Distribution (OOD) detection has received broad attention over the years, aiming to ensure the reliability and safety of deep neural networks (DNNs) in real-world scenarios by rejecting incorrect predictions. However, we notice a discrepancy between the conventional evaluation vs. the essential purpose of OOD detection. On the one hand, the conventional evaluation exclusively considers risks caused by label-space distribution shifts while ignoring the risks from input-space distribution shifts. On the other hand, the conventional evaluation reward detection methods for not rejecting the misclassified image in the validation dataset. However, the misclassified image can also cause risks and should be rejected. We appeal to rethink OOD detection from a human-centric perspective, that a proper detection method should reject the case that the deep model's prediction mismatches the human expectations and adopt the case that the deep model's prediction meets the human expectations. We propose a human-centric evaluation and conduct extensive experiments on 45 classifiers and 8 test datasets. We find that the simple baseline OOD detection method can achieve comparable and even better performance than the recently proposed methods, which means that the development in OOD detection in the past years may be overestimated. Additionally, our experiments demonstrate that model selection is non-trivial for OOD detection and should be considered as an integral of the proposed method, which differs from the claim in existing works that proposed methods are universal across different models.

Contrastive Language-Image Pre-trained (CLIP) models have zero-shot ability of classifying an image belonging to "[CLASS]" by using similarity between the image and the prompt sentence "a [CONTEXT] of [CLASS]". Based on exhaustive text cues in "[CONTEXT]", CLIP model is aware of different contexts, e.g. background, style, viewpoint, and exhibits unprecedented robustness against a wide range of distribution shifts. However, recent works find further fine-tuning of CLIP models improves accuracy but sacrifices the robustness on downstream tasks. We conduct an empirical investigation to show fine-tuning will corrupt the context-aware ability of pre-trained CLIP features. To solve this problem, we propose Context-Aware Robust Fine-tuning (CAR-FT). CAR-FT regularizes the model during fine-tuning to capture the context information. Specifically, we use zero-shot prompt weights to get the context distribution contained in the image. By minimizing the Kullback-Leibler Divergence (KLD) between context distributions induced by original/fine-tuned CLIP models, CAR-FT makes the context-aware ability of CLIP inherited into downstream tasks, and achieves both higher In-Distribution (ID) and Out-Of-Distribution (OOD) accuracy. The experimental results show CAR-FT achieves superior robustness on five OOD test datasets of ImageNet, and meanwhile brings accuracy gains on nine downstream tasks. Additionally, CAR-FT surpasses previous Domain Generalization (DG) methods and gets 78.5% averaged accuracy on DomainBed benchmark, building the new state-of-the-art.

Zero-shot relation triplet extraction (ZeroRTE) aims to extract relation triplets from unstructured texts under the zero-shot setting, where the relation sets at the training and testing stages are disjoint. Previous state-of-the-art method handles this challenging task by leveraging pretrained language models to generate data as additional training samples, which increases the training cost and severely constrains the model performance. To address the above issues, we propose a novel method named PCRED for ZeroRTE with Potential Candidate Relation Selection and Entity Boundary Detection. The remarkable characteristic of PCRED is that it does not rely on additional data and still achieves promising performance. The model adopts a relation-first paradigm, recognizing unseen relations through candidate relation selection. With this approach, the semantics of relations are naturally infused in the context. Entities are extracted based on the context and the semantics of relations subsequently. We evaluate our model on two ZeroRTE datasets. The experiment results show that our method consistently outperforms previous works. Our code will be available at https://anonymous.4open.science/r/PCRED.

Assembly planning is the core of automating product assembly, maintenance, and recycling for modern industrial manufacturing. Despite its importance and long history of research, planning for mechanical assemblies when given the final assembled state remains a challenging problem. This is due to the complexity of dealing with arbitrary 3D shapes and the highly constrained motion required for real-world assemblies. In this work, we propose a novel method to efficiently plan physically plausible assembly motion and sequences for real-world assemblies. Our method leverages the assembly-by-disassembly principle and physics-based simulation to efficiently explore a reduced search space. To evaluate the generality of our method, we define a large-scale dataset consisting of thousands of physically valid industrial assemblies with a variety of assembly motions required. Our experiments on this new benchmark demonstrate we achieve a state-of-the-art success rate and the highest computational efficiency compared to other baseline algorithms. Our method also generalizes to rotational assemblies (e.g., screws and puzzles) and solves 80-part assemblies within several minutes.