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In this paper, we propose a novel mutual consistency network (MC-Net+) to effectively exploit the unlabeled data for semi-supervised medical image segmentation. The MC-Net+ model is motivated by the observation that deep models trained with limited annotations are prone to output highly uncertain and easily mis-classified predictions in ambiguous regions (e.g., adhesive edges or thin branches) for medical image segmentation. Leveraging these region-level challenging samples can make the semi-supervised segmentation model training more effective. Therefore, our proposed MC-Net+ model consists of two new designs. First, the model contains one shared encoder and multiple slightly different decoders (i.e., using different up-sampling strategies). The statistical discrepancy of multiple decoders' outputs is computed to denote the model's uncertainty, which indicates the unlabeled hard regions. Second, we apply a novel mutual consistency constraint between one decoder's probability output and other decoders' soft pseudo labels. In this way, we minimize the discrepancy of multiple outputs (i.e., the model uncertainty) during training and force the model to generate invariant results in such challenging regions, aiming at capturing more useful features. We compared the segmentation results of our MC-Net+ with five state-of-the-art semi-supervised approaches on three public medical datasets. Extension experiments with two common semi-supervised settings demonstrate the superior performance of our model over other existing methods, which sets a new state of the art for semi-supervised medical image segmentation.

The COVID-19 pandemic has highlighted the urgency for developing more efficient molecular discovery pathways. As exhaustive exploration of the vast chemical space is infeasible, discovering novel inhibitor molecules for emerging drug-target proteins is challenging, particularly for targets with unknown structure or ligands. We demonstrate the broad utility of a single deep generative framework toward discovering novel drug-like inhibitor molecules against two distinct SARS-CoV-2 targets -- the main protease (Mpro) and the receptor binding domain (RBD) of the spike protein. To perform target-aware design, the framework employs a target sequence-conditioned sampling of novel molecules from a generative model. Micromolar-level in vitro inhibition was observed for two candidates (out of four synthesized) for each target. The most potent spike RBD inhibitor also emerged as a rare non-covalent antiviral with broad-spectrum activity against several SARS-CoV-2 variants in live virus neutralization assays. These results show a broadly deployable machine intelligence framework can accelerate hit discovery across different emerging drug-targets.

Ultrasound (US) imaging is widely used for anatomical structure inspection in clinical diagnosis. The training of new sonographers and deep learning based algorithms for US image analysis usually requires a large amount of data. However, obtaining and labeling large-scale US imaging data are not easy tasks, especially for diseases with low incidence. Realistic US image synthesis can alleviate this problem to a great extent. In this paper, we propose a generative adversarial network (GAN) based image synthesis framework. Our main contributions include: 1) we present the first work that can synthesize realistic B-mode US images with high-resolution and customized texture editing features; 2) to enhance structural details of generated images, we propose to introduce auxiliary sketch guidance into a conditional GAN. We superpose the edge sketch onto the object mask and use the composite mask as the network input; 3) to generate high-resolution US images, we adopt a progressive training strategy to gradually generate high-resolution images from low-resolution images. In addition, a feature loss is proposed to minimize the difference of high-level features between the generated and real images, which further improves the quality of generated images; 4) the proposed US image synthesis method is quite universal and can also be generalized to the US images of other anatomical structures besides the three ones tested in our study (lung, hip joint, and ovary); 5) extensive experiments on three large US image datasets are conducted to validate our method. Ablation studies, customized texture editing, user studies, and segmentation tests demonstrate promising results of our method in synthesizing realistic US images.

Autonomous driving is an active research topic in both academia and industry. However, most of the existing solutions focus on improving the accuracy by training learnable models with centralized large-scale data. Therefore, these methods do not take into account the user's privacy. In this paper, we present a new approach to learn autonomous driving policy while respecting privacy concerns. We propose a peer-to-peer Deep Federated Learning (DFL) approach to train deep architectures in a fully decentralized manner and remove the need for central orchestration. We design a new Federated Autonomous Driving network (FADNet) that can improve the model stability, ensure convergence, and handle imbalanced data distribution problems while is being trained with federated learning methods. Intensively experimental results on three datasets show that our approach with FADNet and DFL achieves superior accuracy compared with other recent methods. Furthermore, our approach can maintain privacy by not collecting user data to a central server.

Adverse events are a serious issue in drug development and many prediction methods using machine learning have been developed. The random split cross-validation is the de facto standard for model building and evaluation in machine learning, but care should be taken in adverse event prediction because this approach tends to be overoptimistic compared with the real-world situation. The time split, which uses the time axis, is considered suitable for real-world prediction. However, the differences in model performance obtained using the time and random splits are not fully understood. To understand the differences, we compared the model performance between the time and random splits using eight types of compound information as input, eight adverse events as targets, and six machine learning algorithms. The random split showed higher area under the curve values than did the time split for six of eight targets. The chemical spaces of the training and test datasets of the time split were similar, suggesting that the concept of applicability domain is insufficient to explain the differences derived from the splitting. The area under the curve differences were smaller for the protein interaction than for the other datasets. Subsequent detailed analyses suggested the danger of confounding in the use of knowledge-based information in the time split. These findings indicate the importance of understanding the differences between the time and random splits in adverse event prediction and suggest that appropriate use of the splitting strategies and interpretation of results are necessary for the real-world prediction of adverse events.

Many recent state-of-the-art (SOTA) optical flow models use finite-step recurrent update operations to emulate traditional algorithms by encouraging iterative refinements toward a stable flow estimation. However, these RNNs impose large computation and memory overheads, and are not directly trained to model such stable estimation. They can converge poorly and thereby suffer from performance degradation. To combat these drawbacks, we propose deep equilibrium (DEQ) flow estimators, an approach that directly solves for the flow as the infinite-level fixed point of an implicit layer (using any black-box solver), and differentiates through this fixed point analytically (thus requiring $O(1)$ training memory). This implicit-depth approach is not predicated on any specific model, and thus can be applied to a wide range of SOTA flow estimation model designs. The use of these DEQ flow estimators allows us to compute the flow faster using, e.g., fixed-point reuse and inexact gradients, consumes $4\sim6\times$ times less training memory than the recurrent counterpart, and achieves better results with the same computation budget. In addition, we propose a novel, sparse fixed-point correction scheme to stabilize our DEQ flow estimators, which addresses a longstanding challenge for DEQ models in general. We test our approach in various realistic settings and show that it improves SOTA methods on Sintel and KITTI datasets with substantially better computational and memory efficiency.

Over the years, many graph problems specifically those in NP-complete are studied by a wide range of researchers. Some famous examples include graph colouring, travelling salesman problem and subgraph isomorphism. Most of these problems are typically addressed by exact algorithms, approximate algorithms and heuristics. There are however some drawback for each of these methods. Recent studies have employed learning-based frameworks such as machine learning techniques in solving these problems, given that they are useful in discovering new patterns in structured data that can be represented using graphs. This research direction has successfully attracted a considerable amount of attention. In this survey, we provide a systematic review mainly on classic graph problems in which learning-based approaches have been proposed in addressing the problems. We discuss the overview of each framework, and provide analyses based on the design and performance of the framework. Some potential research questions are also suggested. Ultimately, this survey gives a clearer insight and can be used as a stepping stone to the research community in studying problems in this field.

Present-day atomistic simulations generate long trajectories of ever more complex systems. Analyzing these data, discovering metastable states, and uncovering their nature is becoming increasingly challenging. In this paper, we first use the variational approach to conformation dynamics to discover the slowest dynamical modes of the simulations. This allows the different metastable states of the system to be located and organized hierarchically. The physical descriptors that characterize metastable states are discovered by means of a machine learning method. We show in the cases of two proteins, Chignolin and Bovine Pancreatic Trypsin Inhibitor, how such analysis can be effortlessly performed in a matter of seconds. Another strength of our approach is that it can be applied to the analysis of both unbiased and biased simulations.

Graph Neural Networks (GNNs) are widely used for analyzing graph-structured data. Most GNN methods are highly sensitive to the quality of graph structures and usually require a perfect graph structure for learning informative embeddings. However, the pervasiveness of noise in graphs necessitates learning robust representations for real-world problems. To improve the robustness of GNN models, many studies have been proposed around the central concept of Graph Structure Learning (GSL), which aims to jointly learn an optimized graph structure and corresponding representations. Towards this end, in the presented survey, we broadly review recent progress of GSL methods for learning robust representations. Specifically, we first formulate a general paradigm of GSL, and then review state-of-the-art methods classified by how they model graph structures, followed by applications that incorporate the idea of GSL in other graph tasks. Finally, we point out some issues in current studies and discuss future directions.

Machine learning plays a role in many deployed decision systems, often in ways that are difficult or impossible to understand by human stakeholders. Explaining, in a human-understandable way, the relationship between the input and output of machine learning models is essential to the development of trustworthy machine-learning-based systems. A burgeoning body of research seeks to define the goals and methods of explainability in machine learning. In this paper, we seek to review and categorize research on counterfactual explanations, a specific class of explanation that provides a link between what could have happened had input to a model been changed in a particular way. Modern approaches to counterfactual explainability in machine learning draw connections to the established legal doctrine in many countries, making them appealing to fielded systems in high-impact areas such as finance and healthcare. Thus, we design a rubric with desirable properties of counterfactual explanation algorithms and comprehensively evaluate all currently-proposed algorithms against that rubric. Our rubric provides easy comparison and comprehension of the advantages and disadvantages of different approaches and serves as an introduction to major research themes in this field. We also identify gaps and discuss promising research directions in the space of counterfactual explainability.