International challenges have become the de facto standard for comparative assessment of image analysis algorithms. Although segmentation is the most widely investigated medical image processing task, the various challenges have been organized to focus only on specific clinical tasks. We organized the Medical Segmentation Decathlon (MSD)—a biomedical image analysis challenge, in which algorithms compete in a multitude of both tasks and modalities to investigate the hypothesis that a method capable of performing well on multiple tasks will generalize well to a previously unseen task and potentially outperform a custom-designed solution. MSD results confirmed this hypothesis, moreover, MSD winner continued generalizing well to a wide range of other clinical problems for the next two years. Three main conclusions can be drawn from this study: (1) state-of-the-art image segmentation algorithms generalize well when retrained on unseen tasks; (2) consistent algorithmic performance across multiple tasks is a strong surrogate of algorithmic generalizability; (3) the training of accurate AI segmentation models is now commoditized to scientists that are not versed in AI model training.

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AI-aided drug discovery (AIDD) is gaining increasing popularity due to its promise of making the search for new pharmaceuticals quicker, cheaper and more efficient. In spite of its extensive use in many fields, such as ADMET prediction, virtual screening, protein folding and generative chemistry, little has been explored in terms of the out-ofdistribution (OOD) learning problem with noise, which is inevitable in real world AIDD applications.In this work, we present DrugOOD 1 , a systematic OOD dataset curator and benchmark for AI-aided drug discovery, which comes with an open-source Python package that fully automates the data curation and OOD benchmarking processes. We focus on one of the most crucial problems in AIDD: drug target binding affinity prediction, which involves both macromolecule (protein target) and small-molecule (drug compound). In contrast to only providing fixed datasets, DrugOOD offers automated dataset curator with user-friendly customization scripts, rich domain annotations aligned with biochemistry knowledge, realistic noise annotations and rigorous benchmarking of state-of-the-art OOD algorithms. Since the molecular data is often modeled as irregular graphs using graph neural network (GNN) backbones, DrugOOD also serves as a valuable testbed for graph OOD learning problems. Extensive empirical studies have shown a significant performance gap between in-distribution and out-of-distribution experiments, which highlights the need to develop better schemes that can allow for OOD generalization under noise for AIDD.

The recent vision transformer (i.e. for image classification) learns nonlocal attentive interaction of different patch tokens. However, prior arts miss learning the cross-scale dependencies of different pixels, the semantic correspondence of different labels, and the consistency of the feature representations and semantic embeddings, which are critical for biomedical segmentation. In this paper, we tackle the above issues by proposing a unified transformer network, termed Multi-Compound Transformer (MCTrans), which incorporates rich feature learning and semantic structure mining into a unified framework. Specifically, MCTrans embeds the multi-scale convolutional features as a sequence of tokens, and performs intra-and inter-scale self-attention, rather than single-scale attention in previous works. In addition, a learnable proxy embedding is also introduced to model semantic relationship and feature enhancement by using selfattention and cross-attention, respectively. MCTrans can be easily plugged into a UNet-like network, and attains a significant improvement over the state-of-theart methods in biomedical image segmentation in six standard benchmarks. For example, MCTrans outperforms UNet by 3.64%, 3.71%, 4.34%, 2.8%, 1.88%, 1.57% in Pannuke, CVC-Clinic, CVC-Colon, Etis, Kavirs, ISIC2018 dataset, respectively. Code is available at https://github.com/JiYuanFeng/MCTrans.

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