Assumption-lean and Data-adaptive Post-Prediction Inference

A primary challenge facing modern scientific research is the limited availability of gold-standard data which can be both costly and labor-intensive to obtain. With the rapid development of machine learning (ML), scientists have relied on ML algorithms to predict these gold-standard outcomes with easily obtained covariates. However, these predicted outcomes are often used directly in subsequent statistical analyses, ignoring imprecision and heterogeneity introduced by the prediction procedure. This will likely result in false positive findings and invalid scientific conclusions. In this work, we introduce an assumption-lean and data-adaptive Post-Prediction Inference (POP-Inf) procedure that allows valid and powerful inference based on ML-predicted outcomes. Its "assumption-lean" property guarantees reliable statistical inference without assumptions on the ML-prediction, for a wide range of statistical quantities. Its "data-adaptive'" feature guarantees an efficiency gain over existing post-prediction inference methods, regardless of the accuracy of ML-prediction. We demonstrate the superiority and applicability of our method through simulations and large-scale genomic data.

OneSeg: Self-learning and One-shot Learning based Single-slice Annotation for 3D Medical Image Segmentation

As deep learning methods continue to improve medical image segmentation performance, data annotation is still a big bottleneck due to the labor-intensive and time-consuming burden on medical experts, especially for 3D images. To significantly reduce annotation efforts while attaining competitive segmentation accuracy, we propose a self-learning and one-shot learning based framework for 3D medical image segmentation by annotating only one slice of each 3D image. Our approach takes two steps: (1) self-learning of a reconstruction network to learn semantic correspondence among 2D slices within 3D images, and (2) representative selection of single slices for one-shot manual annotation and propagating the annotated data with the well-trained reconstruction network. Extensive experiments verify that our new framework achieves comparable performance with less than 1% annotated data compared with fully supervised methods and generalizes well on several out-of-distribution testing sets.

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.

Exposing the Troublemakers in Described Object Detection

Detecting objects based on language descriptions is a popular task that includes Open-Vocabulary object Detection (OVD) and Referring Expression Comprehension (REC). In this paper, we advance them to a more practical setting called Described Object Detection (DOD) by expanding category names to flexible language expressions for OVD and overcoming the limitation of REC to only grounding the pre-existing object. We establish the research foundation for DOD tasks by constructing a Description Detection Dataset ($D^3$), featuring flexible language expressions and annotating all described objects without omission. By evaluating previous SOTA methods on $D^3$, we find some troublemakers that fail current REC, OVD, and bi-functional methods. REC methods struggle with confidence scores, rejecting negative instances, and multi-target scenarios, while OVD methods face constraints with long and complex descriptions. Recent bi-functional methods also do not work well on DOD due to their separated training procedures and inference strategies for REC and OVD tasks. Building upon the aforementioned findings, we propose a baseline that largely improves REC methods by reconstructing the training data and introducing a binary classification sub-task, outperforming existing methods. Data and code is available at https://github.com/shikras/d-cube.

Advancing Referring Expression Segmentation Beyond Single Image

Referring Expression Segmentation (RES) is a widely explored multi-modal task, which endeavors to segment the pre-existing object within a single image with a given linguistic expression. However, in broader real-world scenarios, it is not always possible to determine if the described object exists in a specific image. Typically, we have a collection of images, some of which may contain the described objects. The current RES setting curbs its practicality in such situations. To overcome this limitation, we propose a more realistic and general setting, named Group-wise Referring Expression Segmentation (GRES), which expands RES to a collection of related images, allowing the described objects to be present in a subset of input images. To support this new setting, we introduce an elaborately compiled dataset named Grouped Referring Dataset (GRD), containing complete group-wise annotations of target objects described by given expressions. We also present a baseline method named Grouped Referring Segmenter (GRSer), which explicitly captures the language-vision and intra-group vision-vision interactions to achieve state-of-the-art results on the proposed GRES and related tasks, such as Co-Salient Object Detection and RES. Our dataset and codes will be publicly released in https://github.com/yixuan730/group-res.

MolHF: A Hierarchical Normalizing Flow for Molecular Graph Generation

Molecular de novo design is a critical yet challenging task in scientific fields, aiming to design novel molecular structures with desired property profiles. Significant progress has been made by resorting to generative models for graphs. However, limited attention is paid to hierarchical generative models, which can exploit the inherent hierarchical structure (with rich semantic information) of the molecular graphs and generate complex molecules of larger size that we shall demonstrate to be difficult for most existing models. The primary challenge to hierarchical generation is the non-differentiable issue caused by the generation of intermediate discrete coarsened graph structures. To sidestep this issue, we cast the tricky hierarchical generation problem over discrete spaces as the reverse process of hierarchical representation learning and propose MolHF, a new hierarchical flow-based model that generates molecular graphs in a coarse-to-fine manner. Specifically, MolHF first generates bonds through a multi-scale architecture, then generates atoms based on the coarsened graph structure at each scale. We demonstrate that MolHF achieves state-of-the-art performance in random generation and property optimization, implying its high capacity to model data distribution. Furthermore, MolHF is the first flow-based model that can be applied to model larger molecules (polymer) with more than 100 heavy atoms. The code and models are available at https://github.com/violet-sto/MolHF.

Gaussian Max-Value Entropy Search for Multi-Agent Bayesian Optimization

We study the multi-agent Bayesian optimization (BO) problem, where multiple agents maximize a black-box function via iterative queries. We focus on Entropy Search (ES), a sample-efficient BO algorithm that selects queries to maximize the mutual information about the maximum of the black-box function. One of the main challenges of ES is that calculating the mutual information requires computationally-costly approximation techniques. For multi-agent BO problems, the computational cost of ES is exponential in the number of agents. To address this challenge, we propose the Gaussian Max-value Entropy Search, a multi-agent BO algorithm with favorable sample and computational efficiency. The key to our idea is to use a normal distribution to approximate the function maximum and calculate its mutual information accordingly. The resulting approximation allows queries to be cast as the solution of a closed-form optimization problem which, in turn, can be solved via a modified gradient ascent algorithm and scaled to a large number of agents. We demonstrate the effectiveness of Gaussian max-value Entropy Search through numerical experiments on standard test functions and real-robot experiments on the source-seeking problem. Results show that the proposed algorithm outperforms the multi-agent BO baselines in the numerical experiments and can stably seek the source with a limited number of noisy observations on real robots.

Bridging Component Learning with Degradation Modelling for Blind Image Super-Resolution

Convolutional Neural Network (CNN)-based image super-resolution (SR) has exhibited impressive success on known degraded low-resolution (LR) images. However, this type of approach is hard to hold its performance in practical scenarios when the degradation process is unknown. Despite existing blind SR methods proposed to solve this problem using blur kernel estimation, the perceptual quality and reconstruction accuracy are still unsatisfactory. In this paper, we analyze the degradation of a high-resolution (HR) image from image intrinsic components according to a degradation-based formulation model. We propose a components decomposition and co-optimization network (CDCN) for blind SR. Firstly, CDCN decomposes the input LR image into structure and detail components in feature space. Then, the mutual collaboration block (MCB) is presented to exploit the relationship between both two components. In this way, the detail component can provide informative features to enrich the structural context and the structure component can carry structural context for better detail revealing via a mutual complementary manner. After that, we present a degradation-driven learning strategy to jointly supervise the HR image detail and structure restoration process. Finally, a multi-scale fusion module followed by an upsampling layer is designed to fuse the structure and detail features and perform SR reconstruction. Empowered by such degradation-based components decomposition, collaboration, and mutual optimization, we can bridge the correlation between component learning and degradation modelling for blind SR, thereby producing SR results with more accurate textures. Extensive experiments on both synthetic SR datasets and real-world images show that the proposed method achieves the state-of-the-art performance compared to existing methods.

Learning Detail-Structure Alternative Optimization for Blind Super-Resolution

Existing convolutional neural networks (CNN) based image super-resolution (SR) methods have achieved impressive performance on bicubic kernel, which is not valid to handle unknown degradations in real-world applications. Recent blind SR methods suggest to reconstruct SR images relying on blur kernel estimation. However, their results still remain visible artifacts and detail distortion due to the estimation errors. To alleviate these problems, in this paper, we propose an effective and kernel-free network, namely DSSR, which enables recurrent detail-structure alternative optimization without blur kernel prior incorporation for blind SR. Specifically, in our DSSR, a detail-structure modulation module (DSMM) is built to exploit the interaction and collaboration of image details and structures. The DSMM consists of two components: a detail restoration unit (DRU) and a structure modulation unit (SMU). The former aims at regressing the intermediate HR detail reconstruction from LR structural contexts, and the latter performs structural contexts modulation conditioned on the learned detail maps at both HR and LR spaces. Besides, we use the output of DSMM as the hidden state and design our DSSR architecture from a recurrent convolutional neural network (RCNN) view. In this way, the network can alternatively optimize the image details and structural contexts, achieving co-optimization across time. Moreover, equipped with the recurrent connection, our DSSR allows low- and high-level feature representations complementary by observing previous HR details and contexts at every unrolling time. Extensive experiments on synthetic datasets and real-world images demonstrate that our method achieves the state-of-the-art against existing methods. The source code can be found at https://github.com/Arcananana/DSSR.

T2G-Former: Organizing Tabular Features into Relation Graphs Promotes Heterogeneous Feature Interaction

Recent development of deep neural networks (DNNs) for tabular learning has largely benefited from the capability of DNNs for automatic feature interaction. However, the heterogeneity nature of tabular features makes such features relatively independent, and developing effective methods to promote tabular feature interaction still remains an open problem. In this paper, we propose a novel Graph Estimator, which automatically estimates the relations among tabular features and builds graphs by assigning edges between related features. Such relation graphs organize independent tabular features into a kind of graph data such that interaction of nodes (tabular features) can be conducted in an orderly fashion. Based on our proposed Graph Estimator, we present a bespoke Transformer network tailored for tabular learning, called T2G-Former, which processes tabular data by performing tabular feature interaction guided by the relation graphs. A specific Cross-level Readout collects salient features predicted by the layers in T2G-Former across different levels, and attains global semantics for final prediction. Comprehensive experiments show that our T2G-Former achieves superior performance among DNNs and is competitive with non-deep Gradient Boosted Decision Tree models.