Domain-incremental Cardiac Image Segmentation with Style-oriented Replay and Domain-sensitive Feature Whitening

Contemporary methods have shown promising results on cardiac image segmentation, but merely in static learning, i.e., optimizing the network once for all, ignoring potential needs for model updating. In real-world scenarios, new data continues to be gathered from multiple institutions over time and new demands keep growing to pursue more satisfying performance. The desired model should incrementally learn from each incoming dataset and progressively update with improved functionality as time goes by. As the datasets sequentially delivered from multiple sites are normally heterogenous with domain discrepancy, each updated model should not catastrophically forget previously learned domains while well generalizing to currently arrived domains or even unseen domains. In medical scenarios, this is particularly challenging as accessing or storing past data is commonly not allowed due to data privacy. To this end, we propose a novel domain-incremental learning framework to recover past domain inputs first and then regularly replay them during model optimization. Particularly, we first present a style-oriented replay module to enable structure-realistic and memory-efficient reproduction of past data, and then incorporate the replayed past data to jointly optimize the model with current data to alleviate catastrophic forgetting. During optimization, we additionally perform domain-sensitive feature whitening to suppress model's dependency on features that are sensitive to domain changes (e.g., domain-distinctive style features) to assist domain-invariant feature exploration and gradually improve the generalization performance of the network. We have extensively evaluated our approach with the M&Ms Dataset in single-domain and compound-domain incremental learning settings with improved performance over other comparison approaches.

A Survey on Generative Diffusion Model

Deep learning shows great potential in generation tasks thanks to deep latent representation. Generative models are classes of models that can generate observations randomly with respect to certain implied parameters. Recently, the diffusion Model becomes a raising class of generative models by virtue of its power-generating ability. Nowadays, great achievements have been reached. More applications except for computer vision, speech generation, bioinformatics, and natural language processing are to be explored in this field. However, the diffusion model has its natural drawback of a slow generation process, leading to many enhanced works. This survey makes a summary of the field of the diffusion model. We firstly state the main problem with two landmark works - DDPM and DSM. Then, we present a diverse range of advanced techniques to speed up the diffusion models - training schedule, training-free sampling, mixed-modeling, and score & diffusion unification. Regarding existing models, we also provide a benchmark of FID score, IS, and NLL according to specific NFE. Moreover, applications with diffusion models are introduced including computer vision, sequence modeling, audio, and AI for science. Finally, there is a summarization of this field together with limitations & further directions.

ImDrug: A Benchmark for Deep Imbalanced Learning in AI-aided Drug Discovery

The last decade has witnessed a prosperous development of computational methods and dataset curation for AI-aided drug discovery (AIDD). However, real-world pharmaceutical datasets often exhibit highly imbalanced distribution, which is largely overlooked by the current literature but may severely compromise the fairness and generalization of machine learning applications. Motivated by this observation, we introduce ImDrug, a comprehensive benchmark with an open-source Python library which consists of 4 imbalance settings, 11 AI-ready datasets, 54 learning tasks and 16 baseline algorithms tailored for imbalanced learning. It provides an accessible and customizable testbed for problems and solutions spanning a broad spectrum of the drug discovery pipeline such as molecular modeling, drug-target interaction and retrosynthesis. We conduct extensive empirical studies with novel evaluation metrics, to demonstrate that the existing algorithms fall short of solving medicinal and pharmaceutical challenges in the data imbalance scenario. We believe that ImDrug opens up avenues for future research and development, on real-world challenges at the intersection of AIDD and deep imbalanced learning.

Multi-Task Mixture Density Graph Neural Networks for Predicting Cu-based Single-Atom Alloy Catalysts for CO2 Reduction Reaction

Graph neural networks (GNNs) have drawn more and more attention from material scientists and demonstrated a high capacity to establish connections between the structure and properties. However, with only unrelaxed structures provided as input, few GNN models can predict the thermodynamic properties of relaxed configurations with an acceptable level of error. In this work, we develop a multi-task (MT) architecture based on DimeNet++ and mixture density networks to improve the performance of such task. Taking CO adsorption on Cu-based single-atom alloy catalysts as an illustration, we show that our method can reliably estimate CO adsorption energy with a mean absolute error of 0.087 eV from the initial CO adsorption structures without costly first-principles calculations. Further, compared to other state-of-the-art GNN methods, our model exhibits improved generalization ability when predicting catalytic performance of out-of-domain configurations, built with either unseen substrate surfaces or doping species. We show that the proposed MT GNN strategy can facilitate catalyst discovery.

MetaRF: Differentiable Random Forest for Reaction Yield Prediction with a Few Trails

Artificial intelligence has deeply revolutionized the field of medicinal chemistry with many impressive applications, but the success of these applications requires a massive amount of training samples with high-quality annotations, which seriously limits the wide usage of data-driven methods. In this paper, we focus on the reaction yield prediction problem, which assists chemists in selecting high-yield reactions in a new chemical space only with a few experimental trials. To attack this challenge, we first put forth MetaRF, an attention-based differentiable random forest model specially designed for the few-shot yield prediction, where the attention weight of a random forest is automatically optimized by the meta-learning framework and can be quickly adapted to predict the performance of new reagents while given a few additional samples. To improve the few-shot learning performance, we further introduce a dimension-reduction based sampling method to determine valuable samples to be experimentally tested and then learned. Our methodology is evaluated on three different datasets and acquires satisfactory performance on few-shot prediction. In high-throughput experimentation (HTE) datasets, the average yield of our methodology's top 10 high-yield reactions is relatively close to the results of ideal yield selection.

Pseudo-label Guided Cross-video Pixel Contrast for Robotic Surgical Scene Segmentation with Limited Annotations

Surgical scene segmentation is fundamentally crucial for prompting cognitive assistance in robotic surgery. However, pixel-wise annotating surgical video in a frame-by-frame manner is expensive and time consuming. To greatly reduce the labeling burden, in this work, we study semi-supervised scene segmentation from robotic surgical video, which is practically essential yet rarely explored before. We consider a clinically suitable annotation situation under the equidistant sampling. We then propose PGV-CL, a novel pseudo-label guided cross-video contrast learning method to boost scene segmentation. It effectively leverages unlabeled data for a trusty and global model regularization that produces more discriminative feature representation. Concretely, for trusty representation learning, we propose to incorporate pseudo labels to instruct the pair selection, obtaining more reliable representation pairs for pixel contrast. Moreover, we expand the representation learning space from previous image-level to cross-video, which can capture the global semantics to benefit the learning process. We extensively evaluate our method on a public robotic surgery dataset EndoVis18 and a public cataract dataset CaDIS. Experimental results demonstrate the effectiveness of our method, consistently outperforming the state-of-the-art semi-supervised methods under different labeling ratios, and even surpassing fully supervised training on EndoVis18 with 10.1% labeling.

Instance Shadow Detection with A Single-Stage Detector

This paper formulates a new problem, instance shadow detection, which aims to detect shadow instance and the associated object instance that cast each shadow in the input image. To approach this task, we first compile a new dataset with the masks for shadow instances, object instances, and shadow-object associations. We then design an evaluation metric for quantitative evaluation of the performance of instance shadow detection. Further, we design a single-stage detector to perform instance shadow detection in an end-to-end manner, where the bidirectional relation learning module and the deformable maskIoU head are proposed in the detector to directly learn the relation between shadow instances and object instances and to improve the accuracy of the predicted masks. Finally, we quantitatively and qualitatively evaluate our method on the benchmark dataset of instance shadow detection and show the applicability of our method on light direction estimation and photo editing.

RePFormer: Refinement Pyramid Transformer for Robust Facial Landmark Detection

This paper presents a Refinement Pyramid Transformer (RePFormer) for robust facial landmark detection. Most facial landmark detectors focus on learning representative image features. However, these CNN-based feature representations are not robust enough to handle complex real-world scenarios due to ignoring the internal structure of landmarks, as well as the relations between landmarks and context. In this work, we formulate the facial landmark detection task as refining landmark queries along pyramid memories. Specifically, a pyramid transformer head (PTH) is introduced to build both homologous relations among landmarks and heterologous relations between landmarks and cross-scale contexts. Besides, a dynamic landmark refinement (DLR) module is designed to decompose the landmark regression into an end-to-end refinement procedure, where the dynamically aggregated queries are transformed to residual coordinates predictions. Extensive experimental results on four facial landmark detection benchmarks and their various subsets demonstrate the superior performance and high robustness of our framework.

ORF-Net: Deep Omni-supervised Rib Fracture Detection from Chest CT Scans

Most of the existing object detection works are based on the bounding box annotation: each object has a precise annotated box. However, for rib fractures, the bounding box annotation is very labor-intensive and time-consuming because radiologists need to investigate and annotate the rib fractures on a slice-by-slice basis. Although a few studies have proposed weakly-supervised methods or semi-supervised methods, they could not handle different forms of supervision simultaneously. In this paper, we proposed a novel omni-supervised object detection network, which can exploit multiple different forms of annotated data to further improve the detection performance. Specifically, the proposed network contains an omni-supervised detection head, in which each form of annotation data corresponds to a unique classification branch. Furthermore, we proposed a dynamic label assignment strategy for different annotated forms of data to facilitate better learning for each branch. Moreover, we also design a confidence-aware classification loss to emphasize the samples with high confidence and further improve the model's performance. Extensive experiments conducted on the testing dataset show our proposed method outperforms other state-of-the-art approaches consistently, demonstrating the efficacy of deep omni-supervised learning on improving rib fracture detection performance.