Structure-Aware E(3)-Invariant Molecular Conformer Aggregation Networks

A molecule's 2D representation consists of its atoms, their attributes, and the molecule's covalent bonds. A 3D (geometric) representation of a molecule is called a conformer and consists of its atom types and Cartesian coordinates. Every conformer has a potential energy, and the lower this energy, the more likely it occurs in nature. Most existing machine learning methods for molecular property prediction consider either 2D molecular graphs or 3D conformer structure representations in isolation. Inspired by recent work on using ensembles of conformers in conjunction with 2D graph representations, we propose E(3)-invariant molecular conformer aggregation networks. The method integrates a molecule's 2D representation with that of multiple of its conformers. Contrary to prior work, we propose a novel 2D--3D aggregation mechanism based on a differentiable solver for the \emph{Fused Gromov-Wasserstein Barycenter} problem and the use of an efficient online conformer generation method based on distance geometry. We show that the proposed aggregation mechanism is E(3) invariant and provides an efficient GPU implementation. Moreover, we demonstrate that the aggregation mechanism helps to outperform state-of-the-art property prediction methods on established datasets significantly.

LVM-Med: Learning Large-Scale Self-Supervised Vision Models for Medical Imaging via Second-order Graph Matching

Obtaining large pre-trained models that can be fine-tuned to new tasks with limited annotated samples has remained an open challenge for medical imaging data. While pre-trained deep networks on ImageNet and vision-language foundation models trained on web-scale data are prevailing approaches, their effectiveness on medical tasks is limited due to the significant domain shift between natural and medical images. To bridge this gap, we introduce LVM-Med, the first family of deep networks trained on large-scale medical datasets. We have collected approximately 1.3 million medical images from 55 publicly available datasets, covering a large number of organs and modalities such as CT, MRI, X-ray, and Ultrasound. We benchmark several state-of-the-art self-supervised algorithms on this dataset and propose a novel self-supervised contrastive learning algorithm using a graph-matching formulation. The proposed approach makes three contributions: (i) it integrates prior pair-wise image similarity metrics based on local and global information; (ii) it captures the structural constraints of feature embeddings through a loss function constructed via a combinatorial graph-matching objective; and (iii) it can be trained efficiently end-to-end using modern gradient-estimation techniques for black-box solvers. We thoroughly evaluate the proposed LVM-Med on 15 downstream medical tasks ranging from segmentation and classification to object detection, and both for the in and out-of-distribution settings. LVM-Med empirically outperforms a number of state-of-the-art supervised, self-supervised, and foundation models. For challenging tasks such as Brain Tumor Classification or Diabetic Retinopathy Grading, LVM-Med improves previous vision-language models trained on 1 billion masks by 6-7% while using only a ResNet-50.

DRG-Net: Interactive Joint Learning of Multi-lesion Segmentation and Classification for Diabetic Retinopathy Grading

Diabetic Retinopathy (DR) is a leading cause of vision loss in the world, and early DR detection is necessary to prevent vision loss and support an appropriate treatment. In this work, we leverage interactive machine learning and introduce a joint learning framework, termed DRG-Net, to effectively learn both disease grading and multi-lesion segmentation. Our DRG-Net consists of two modules: (i) DRG-AI-System to classify DR Grading, localize lesion areas, and provide visual explanations; (ii) DRG-Expert-Interaction to receive feedback from user-expert and improve the DRG-AI-System. To deal with sparse data, we utilize transfer learning mechanisms to extract invariant feature representations by using Wasserstein distance and adversarial learning-based entropy minimization. Besides, we propose a novel attention strategy at both low- and high-level features to automatically select the most significant lesion information and provide explainable properties. In terms of human interaction, we further develop DRG-Net as a tool that enables expert users to correct the system's predictions, which may then be used to update the system as a whole. Moreover, thanks to the attention mechanism and loss functions constraint between lesion features and classification features, our approach can be robust given a certain level of noise in the feedback of users. We have benchmarked DRG-Net on the two largest DR datasets, i.e., IDRID and FGADR, and compared it to various state-of-the-art deep learning networks. In addition to outperforming other SOTA approaches, DRG-Net is effectively updated using user feedback, even in a weakly-supervised manner.

Joint Self-Supervised Image-Volume Representation Learning with Intra-Inter Contrastive Clustering

Collecting large-scale medical datasets with fully annotated samples for training of deep networks is prohibitively expensive, especially for 3D volume data. Recent breakthroughs in self-supervised learning (SSL) offer the ability to overcome the lack of labeled training samples by learning feature representations from unlabeled data. However, most current SSL techniques in the medical field have been designed for either 2D images or 3D volumes. In practice, this restricts the capability to fully leverage unlabeled data from numerous sources, which may include both 2D and 3D data. Additionally, the use of these pre-trained networks is constrained to downstream tasks with compatible data dimensions. In this paper, we propose a novel framework for unsupervised joint learning on 2D and 3D data modalities. Given a set of 2D images or 2D slices extracted from 3D volumes, we construct an SSL task based on a 2D contrastive clustering problem for distinct classes. The 3D volumes are exploited by computing vectored embedding at each slice and then assembling a holistic feature through deformable self-attention mechanisms in Transformer, allowing incorporating long-range dependencies between slices inside 3D volumes. These holistic features are further utilized to define a novel 3D clustering agreement-based SSL task and masking embedding prediction inspired by pre-trained language models. Experiments on downstream tasks, such as 3D brain segmentation, lung nodule detection, 3D heart structures segmentation, and abnormal chest X-ray detection, demonstrate the effectiveness of our joint 2D and 3D SSL approach. We improve plain 2D Deep-ClusterV2 and SwAV by a significant margin and also surpass various modern 2D and 3D SSL approaches.

LMGP: Lifted Multicut Meets Geometry Projections for Multi-Camera Multi-Object Tracking

Multi-Camera Multi-Object Tracking is currently drawing attention in the computer vision field due to its superior performance in real-world applications such as video surveillance with crowded scenes or in vast space. In this work, we propose a mathematically elegant multi-camera multiple object tracking approach based on a spatial-temporal lifted multicut formulation. Our model utilizes state-of-the-art tracklets produced by single-camera trackers as proposals. As these tracklets may contain ID-Switch errors, we refine them through a novel pre-clustering obtained from 3D geometry projections. As a result, we derive a better tracking graph without ID switches and more precise affinity costs for the data association phase. Tracklets are then matched to multi-camera trajectories by solving a global lifted multicut formulation that incorporates short and long-range temporal interactions on tracklets located in the same camera as well as inter-camera ones. Experimental results on the WildTrack dataset yield near-perfect result, outperforming state-of-the-art trackers on Campus while being on par on the PETS-09 dataset. We will make our implementations available upon acceptance of the paper.

Self-Supervised Domain Adaptation for Diabetic Retinopathy Grading using Vessel Image Reconstruction

This paper investigates the problem of domain adaptation for diabetic retinopathy (DR) grading. We learn invariant target-domain features by defining a novel self-supervised task based on retinal vessel image reconstructions, inspired by medical domain knowledge. Then, a benchmark of current state-of-the-art unsupervised domain adaptation methods on the DR problem is provided. It can be shown that our approach outperforms existing domain adaption strategies. Furthermore, when utilizing entire training data in the target domain, we are able to compete with several state-of-the-art approaches in final classification accuracy just by applying standard network architectures and using image-level labels.

TATL: Task Agnostic Transfer Learning for Skin Attributes Detection

Existing skin attributes detection methods usually initialize with a pre-trained Imagenet network and then fine-tune the medical target task. However, we argue that such approaches are suboptimal because medical datasets are largely different from ImageNet and often contain limited training samples. In this work, we propose Task Agnostic Transfer Learning (TATL), a novel framework motivated by dermatologists' behaviors in the skincare context. TATL learns an attribute-agnostic segmenter that detects lesion skin regions and then transfers this knowledge to a set of attribute-specific classifiers to detect each particular region's attributes. Since TATL's attribute-agnostic segmenter only detects abnormal skin regions, it enjoys ample data from all attributes, allows transferring knowledge among features, and compensates for the lack of training data from rare attributes. We extensively evaluate TATL on two popular skin attributes detection benchmarks and show that TATL outperforms state-of-the-art methods while enjoying minimal model and computational complexity. We also provide theoretical insights and explanations for why TATL works well in practice.

Attention with Multiple Sources Knowledges for COVID-19 from CT Images

Until now, Coronavirus SARS-CoV-2 has caused more than 850,000 deaths and infected more than 27 million individuals in over 120 countries. Besides principal polymerase chain reaction (PCR) tests, automatically identifying positive samples based on computed tomography (CT) scans can present a promising option in the early diagnosis of COVID-19. Recently, there have been increasing efforts to utilize deep networks for COVID-19 diagnosis based on CT scans. While these approaches mostly focus on introducing novel architectures, transfer learning techniques, or construction large scale data, we propose a novel strategy to improve the performance of several baselines by leveraging multiple useful information sources relevant to doctors' judgments. Specifically, infected regions and heat maps extracted from learned networks are integrated with the global image via an attention mechanism during the learning process. This procedure not only makes our system more robust to noise but also guides the network focusing on local lesion areas. Extensive experiments illustrate the superior performance of our approach compared to recent baselines. Furthermore, our learned network guidance presents an explainable feature to doctors as we can understand the connection between input and output in a grey-box model.