Beyond Empirical Risk Minimization: Local Structure Preserving Regularization for Improving Adversarial Robustness

It is broadly known that deep neural networks are susceptible to being fooled by adversarial examples with perturbations imperceptible by humans. Various defenses have been proposed to improve adversarial robustness, among which adversarial training methods are most effective. However, most of these methods treat the training samples independently and demand a tremendous amount of samples to train a robust network, while ignoring the latent structural information among these samples. In this work, we propose a novel Local Structure Preserving (LSP) regularization, which aims to preserve the local structure of the input space in the learned embedding space. In this manner, the attacking effect of adversarial samples lying in the vicinity of clean samples can be alleviated. We show strong empirical evidence that with or without adversarial training, our method consistently improves the performance of adversarial robustness on several image classification datasets compared to the baselines and some state-of-the-art approaches, thus providing promising direction for future research.Comment: 13 pages, 4 figure

ALUM: Adversarial Data Uncertainty Modeling from Latent Model Uncertainty Compensation

It is critical that the models pay attention not only to accuracy but also to the certainty of prediction. Uncertain predictions of deep models caused by noisy data raise significant concerns in trustworthy AI areas. To explore and handle uncertainty due to intrinsic data noise, we propose a novel method called ALUM to simultaneously handle the model uncertainty and data uncertainty in a unified scheme. Rather than solely modeling data uncertainty in the ultimate layer of a deep model based on randomly selected training data, we propose to explore mined adversarial triplets to facilitate data uncertainty modeling and non-parametric uncertainty estimations to compensate for the insufficiently trained latent model layers. Thus, the critical data uncertainty and model uncertainty caused by noisy data can be readily quantified for improving model robustness. Our proposed ALUM is model-agnostic which can be easily implemented into any existing deep model with little extra computation overhead. Extensive experiments on various noisy learning tasks validate the superior robustness and generalization ability of our method. The code is released at https://github.com/wwzjer/ALUM.Comment: 10 pages, 5 figure

Adaptive Spot-Guided Transformer for Consistent Local Feature Matching

Local feature matching aims at finding correspondences between a pair of images. Although current detector-free methods leverage Transformer architecture to obtain an impressive performance, few works consider maintaining local consistency. Meanwhile, most methods struggle with large scale variations. To deal with the above issues, we propose Adaptive Spot-Guided Transformer (ASTR) for local feature matching, which jointly models the local consistency and scale variations in a unified coarse-to-fine architecture. The proposed ASTR enjoys several merits. First, we design a spot-guided aggregation module to avoid interfering with irrelevant areas during feature aggregation. Second, we design an adaptive scaling module to adjust the size of grids according to the calculated depth information at fine stage. Extensive experimental results on five standard benchmarks demonstrate that our ASTR performs favorably against state-of-the-art methods. Our code will be released on https://astr2023.github.io.Comment: Accepted to CVPR 2023. Project page: https://astr2023.github.io

GCL: Gradient-Guided Contrastive Learning for Medical Image Segmentation with Multi-Perspective Meta Labels

Since annotating medical images for segmentation tasks commonly incurs expensive costs, it is highly desirable to design an annotation-efficient method to alleviate the annotation burden. Recently, contrastive learning has exhibited a great potential in learning robust representations to boost downstream tasks with limited labels. In medical imaging scenarios, ready-made meta labels (i.e., specific attribute information of medical images) inherently reveal semantic relationships among images, which have been used to define positive pairs in previous work. However, the multi-perspective semantics revealed by various meta labels are usually incompatible and can incur intractable "semantic contradiction" when combining different meta labels. In this paper, we tackle the issue of "semantic contradiction" in a gradient-guided manner using our proposed Gradient Mitigator method, which systematically unifies multi-perspective meta labels to enable a pre-trained model to attain a better high-level semantic recognition ability. Moreover, we emphasize that the fine-grained discrimination ability is vital for segmentation-oriented pre-training, and develop a novel method called Gradient Filter to dynamically screen pixel pairs with the most discriminating power based on the magnitude of gradients. Comprehensive experiments on four medical image segmentation datasets verify that our new method GCL: (1) learns informative image representations and considerably boosts segmentation performance with limited labels, and (2) shows promising generalizability on out-of-distribution datasets

Sample-efficient Multi-objective Molecular Optimization with GFlowNets

Many crucial scientific problems involve designing novel molecules with desired properties, which can be formulated as a black-box optimization problem over the discrete chemical space. In practice, multiple conflicting objectives and costly evaluations (e.g., wet-lab experiments) make the diversity of candidates paramount. Computational methods have achieved initial success but still struggle with considering diversity in both objective and search space. To fill this gap, we propose a multi-objective Bayesian optimization (MOBO) algorithm leveraging the hypernetwork-based GFlowNets (HN-GFN) as an acquisition function optimizer, with the purpose of sampling a diverse batch of candidate molecular graphs from an approximate Pareto front. Using a single preference-conditioned hypernetwork, HN-GFN learns to explore various trade-offs between objectives. We further propose a hindsight-like off-policy strategy to share high-performing molecules among different preferences in order to speed up learning for HN-GFN. We empirically illustrate that HN-GFN has adequate capacity to generalize over preferences. Moreover, experiments in various real-world MOBO settings demonstrate that our framework predominantly outperforms existing methods in terms of candidate quality and sample efficiency. The code is available at https://github.com/violet-sto/HN-GFN.Comment: NeurIPS 202

Geniposide Alleviates Glucocorticoid-Induced Inhibition of Osteogenic Differentiation in MC3T3-E1 Cells by ERK Pathway

Glucocorticoid (GC) therapy is the leading cause of secondary osteoporosis and the therapeutic and preventative drugs for GC-induced osteoporosis are limited. In this study, we investigated the protective effects of geniposide on dexamethasone (DEX)-induced osteogenic inhibition in MC3T3-E1 cells. The results showed that there was no obvious toxicity on MC3T3-E1 cells when geniposide was used at the doses ranging from 1 to 75 μM. In DEX-treated MC3T3-E1 cells, geniposide promoted the alkaline phosphatase (ALP) activity and the mineralization. In addition, geniposide also significantly increased the mRNA and protein expression of osteopontin (OPN), Runt-related transcription factor 2 (Runx2), and Osterix (Osx) in DEX-treated MC3T3-E1 cells. Furthermore, geniposide activated ERK pathway in DEX-treated MC3T3-E1 cells. The ERK activation inhibitor U0126 and glucagon-like peptide-1 (GLP-1) receptor antagonist exendin 9-39 abolished the geniposide-induced activation of ERK and inhibited the protective effect of geniposide. Taken together, our study revealed that geniposide alleviated GC-induced osteogenic suppression in MC3T3-E1 cells. The effect of geniposide was at least partially associated with activating ERK signaling pathway via GLP-1 receptor. Geniposide might be a potential therapeutic agent for GC-induced osteoporosis

Text2Tree: Aligning Text Representation to the Label Tree Hierarchy for Imbalanced Medical Classification

Deep learning approaches exhibit promising performances on various text tasks. However, they are still struggling on medical text classification since samples are often extremely imbalanced and scarce. Different from existing mainstream approaches that focus on supplementary semantics with external medical information, this paper aims to rethink the data challenges in medical texts and present a novel framework-agnostic algorithm called Text2Tree that only utilizes internal label hierarchy in training deep learning models. We embed the ICD code tree structure of labels into cascade attention modules for learning hierarchy-aware label representations. Two new learning schemes, Similarity Surrogate Learning (SSL) and Dissimilarity Mixup Learning (DML), are devised to boost text classification by reusing and distinguishing samples of other labels following the label representation hierarchy, respectively. Experiments on authoritative public datasets and real-world medical records show that our approach stably achieves superior performances over classical and advanced imbalanced classification methods.Comment: EMNLP 2023 Findings. Code: https://github.com/jyansir/Text2Tre

Empowering AI drug discovery with explicit and implicit knowledge

Motivation: Recently, research on independently utilizing either explicit knowledge from knowledge graphs or implicit knowledge from biomedical literature for AI drug discovery has been growing rapidly. These approaches have greatly improved the prediction accuracy of AI models on multiple downstream tasks. However, integrating explicit and implicit knowledge independently hinders their understanding of molecules. Results: We propose DeepEIK, a unified deep learning framework that incorporates both explicit and implicit knowledge for AI drug discovery. We adopt feature fusion to process the multi-modal inputs, and leverage the attention mechanism to denoise the text information. Experiments show that DeepEIK significantly outperforms state-of-the-art methods on crucial tasks in AI drug discovery including drug-target interaction prediction, drug property prediction and protein-protein interaction prediction. Further studies show that benefiting from explicit and implicit knowledge, our framework achieves a deeper understanding of molecules and shows promising potential in facilitating drug discovery applications.Comment: Bioinformatic