我们考虑对具有3D结构的蛋白质的代表性学习。我们基于蛋白质结构构建3D图并开发图形网络以学习其表示形式。根据我们希望捕获的细节级别，可以在不同级别计算蛋白质表示，\ emph {e.g。}，氨基酸，骨干或全原子水平。重要的是，不同级别之间存在层次关系。在这项工作中，我们建议开发一个新型的层次图网络（称为pronet）来捕获关系。我们的pronet非常灵活，可用于计算不同水平粒度的蛋白质表示。我们表明，鉴于完整的基本3D图网络，我们的PRONET表示在所有级别上也已完成。为了关闭循环，我们开发了一个完整有效的3D图网络，以用作基本模型，从而使我们的pronet完成。我们对多个下游任务进行实验。结果表明，PRONET优于大多数数据集上的最新方法。此外，结果表明，不同的下游任务可能需要不同级别的表示。我们的代码可作为DIG库的一部分（\ url {https://github.com/divelab/dig}）。

We consider the problem of continually releasing an estimate of the population mean of a stream of samples that is user-level differentially private (DP). At each time instant, a user contributes a sample, and the users can arrive in arbitrary order. Until now these requirements of continual release and user-level privacy were considered in isolation. But, in practice, both these requirements come together as the users often contribute data repeatedly and multiple queries are made. We provide an algorithm that outputs a mean estimate at every time instant $t$ such that the overall release is user-level $\varepsilon$-DP and has the following error guarantee: Denoting by $M_t$ the maximum number of samples contributed by a user, as long as $\tilde{\Omega}(1/\varepsilon)$ users have $M_t/2$ samples each, the error at time $t$ is $\tilde{O}(1/\sqrt{t}+\sqrt{M}_t/t\varepsilon)$. This is a universal error guarantee which is valid for all arrival patterns of the users. Furthermore, it (almost) matches the existing lower bounds for the single-release setting at all time instants when users have contributed equal number of samples.

One of the main challenges in deep learning-based underwater image enhancement is the limited availability of high-quality training data. Underwater images are difficult to capture and are often of poor quality due to the distortion and loss of colour and contrast in water. This makes it difficult to train supervised deep learning models on large and diverse datasets, which can limit the model's performance. In this paper, we explore an alternative approach to supervised underwater image enhancement. Specifically, we propose a novel unsupervised underwater image enhancement framework that employs a conditional variational autoencoder (cVAE) to train a deep learning model with probabilistic adaptive instance normalization (PAdaIN) and statistically guided multi-colour space stretch that produces realistic underwater images. The resulting framework is composed of a U-Net as a feature extractor and a PAdaIN to encode the uncertainty, which we call UDnet. To improve the visual quality of the images generated by UDnet, we use a statistically guided multi-colour space stretch module that ensures visual consistency with the input image and provides an alternative to training using a ground truth image. The proposed model does not need manual human annotation and can learn with a limited amount of data and achieves state-of-the-art results on underwater images. We evaluated our proposed framework on eight publicly-available datasets. The results show that our proposed framework yields competitive performance compared to other state-of-the-art approaches in quantitative as well as qualitative metrics. Code available at https://github.com/alzayats/UDnet .

A fundamental characteristic common to both human vision and natural language is their compositional nature. Yet, despite the performance gains contributed by large vision and language pretraining, we find that - across 6 architectures trained with 4 algorithms on massive datasets - they exhibit little compositionality. To arrive at this conclusion, we introduce a new compositionality evaluation benchmark CREPE which measures two important aspects of compositionality identified by cognitive science literature: systematicity and productivity. To measure systematicity, CREPE consists of three test datasets. The three test sets are designed to test models trained on three of the popular training datasets: CC-12M, YFCC-15M, and LAION-400M. They contain 385K, 385K, and 373K image-text pairs and 237K, 210K, and 178K hard negative captions. To test productivity, CREPE contains 17K image-text pairs with nine different complexities plus 246K hard negative captions with atomic, swapping, and negation foils. The datasets are generated by repurposing the Visual Genome scene graphs and region descriptions and applying handcrafted templates and GPT-3. For systematicity, we find that model performance decreases consistently when novel compositions dominate the retrieval set, with Recall@1 dropping by up to 8%. For productivity, models' retrieval success decays as complexity increases, frequently nearing random chance at high complexity. These results hold regardless of model and training dataset size.

The lack of standardization is a prominent issue in magnetic resonance (MR) imaging. This often causes undesired contrast variations due to differences in hardware and acquisition parameters. In recent years, MR harmonization using image synthesis with disentanglement has been proposed to compensate for the undesired contrast variations. Despite the success of existing methods, we argue that three major improvements can be made. First, most existing methods are built upon the assumption that multi-contrast MR images of the same subject share the same anatomy. This assumption is questionable since different MR contrasts are specialized to highlight different anatomical features. Second, these methods often require a fixed set of MR contrasts for training (e.g., both Tw-weighted and T2-weighted images must be available), which limits their applicability. Third, existing methods generally are sensitive to imaging artifacts. In this paper, we present a novel approach, Harmonization with Attention-based Contrast, Anatomy, and Artifact Awareness (HACA3), to address these three issues. We first propose an anatomy fusion module that enables HACA3 to respect the anatomical differences between MR contrasts. HACA3 is also robust to imaging artifacts and can be trained and applied to any set of MR contrasts. Experiments show that HACA3 achieves state-of-the-art performance under multiple image quality metrics. We also demonstrate the applicability of HACA3 on downstream tasks with diverse MR datasets acquired from 21 sites with different field strengths, scanner platforms, and acquisition protocols.

Machine learning models are known to be susceptible to adversarial perturbation. One famous attack is the adversarial patch, a sticker with a particularly crafted pattern that makes the model incorrectly predict the object it is placed on. This attack presents a critical threat to cyber-physical systems that rely on cameras such as autonomous cars. Despite the significance of the problem, conducting research in this setting has been difficult; evaluating attacks and defenses in the real world is exceptionally costly while synthetic data are unrealistic. In this work, we propose the REAP (REalistic Adversarial Patch) benchmark, a digital benchmark that allows the user to evaluate patch attacks on real images, and under real-world conditions. Built on top of the Mapillary Vistas dataset, our benchmark contains over 14,000 traffic signs. Each sign is augmented with a pair of geometric and lighting transformations, which can be used to apply a digitally generated patch realistically onto the sign. Using our benchmark, we perform the first large-scale assessments of adversarial patch attacks under realistic conditions. Our experiments suggest that adversarial patch attacks may present a smaller threat than previously believed and that the success rate of an attack on simpler digital simulations is not predictive of its actual effectiveness in practice. We release our benchmark publicly at https://github.com/wagner-group/reap-benchmark.

Recent work in sim2real has successfully enabled robots to act in physical environments by training in simulation with a diverse ''population'' of environments (i.e. domain randomization). In this work, we focus on enabling generalization in assistive tasks: tasks in which the robot is acting to assist a user (e.g. helping someone with motor impairments with bathing or with scratching an itch). Such tasks are particularly interesting relative to prior sim2real successes because the environment now contains a human who is also acting. This complicates the problem because the diversity of human users (instead of merely physical environment parameters) is more difficult to capture in a population, thus increasing the likelihood of encountering out-of-distribution (OOD) human policies at test time. We advocate that generalization to such OOD policies benefits from (1) learning a good latent representation for human policies that test-time humans can accurately be mapped to, and (2) making that representation adaptable with test-time interaction data, instead of relying on it to perfectly capture the space of human policies based on the simulated population only. We study how to best learn such a representation by evaluating on purposefully constructed OOD test policies. We find that sim2real methods that encode environment (or population) parameters and work well in tasks that robots do in isolation, do not work well in assistance. In assistance, it seems crucial to train the representation based on the history of interaction directly, because that is what the robot will have access to at test time. Further, training these representations to then predict human actions not only gives them better structure, but also enables them to be fine-tuned at test-time, when the robot observes the partner act. https://adaptive-caregiver.github.io.

This paper is a technical overview of DeepMind and Google's recent work on reinforcement learning for controlling commercial cooling systems. Building on expertise that began with cooling Google's data centers more efficiently, we recently conducted live experiments on two real-world facilities in partnership with Trane Technologies, a building management system provider. These live experiments had a variety of challenges in areas such as evaluation, learning from offline data, and constraint satisfaction. Our paper describes these challenges in the hope that awareness of them will benefit future applied RL work. We also describe the way we adapted our RL system to deal with these challenges, resulting in energy savings of approximately 9% and 13% respectively at the two live experiment sites.

Recent advances in spatial omics methods enable the molecular composition of human tumors to be imaged at micron-scale resolution across hundreds of patients and ten to thousands of molecular imaging channels. Large-scale molecular imaging datasets offer a new opportunity to understand how the spatial organization of proteins and cell types within a tumor modulate the response of a patient to different therapeutic strategies and offer potential insights into the design of novel therapies to increase patient response. However, spatial omics datasets require computational analysis methods that can scale to incorporate hundreds to thousands of imaging channels (ie colors) while enabling the extraction of molecular patterns that correlate with treatment responses across large number of patients with potentially heterogeneous tumors presentations. Here, we have develop a machine learning strategy for the identification and design of signaling molecule combinations that predict the degree of immune system engagement with a specific patient tumors. We specifically train a classifier to predict T cell distribution in patient tumors using the images from 30-40 molecular imaging channels. Second, we apply a gradient descent based counterfactual reasoning strategy to the classifier and discover combinations of signaling molecules predicted to increase T cell infiltration. Applied to spatial proteomics data of melanoma tumor, our model predicts that increasing the level of CXCL9, CXCL10, CXCL12, CCL19 and decreasing the level of CCL8 in melanoma tumor will increase T cell infiltration by 10-fold across a cohort of 69 patients. The model predicts that the combination is many fold more effective than single target perturbations. Our work provides a paradigm for machine learning based prediction and design of cancer therapeutics based on classification of immune system activity in spatial omics data.

Image super-resolution is a common task on mobile and IoT devices, where one often needs to upscale and enhance low-resolution images and video frames. While numerous solutions have been proposed for this problem in the past, they are usually not compatible with low-power mobile NPUs having many computational and memory constraints. In this Mobile AI challenge, we address this problem and propose the participants to design an efficient quantized image super-resolution solution that can demonstrate a real-time performance on mobile NPUs. The participants were provided with the DIV2K dataset and trained INT8 models to do a high-quality 3X image upscaling. The runtime of all models was evaluated on the Synaptics VS680 Smart Home board with a dedicated edge NPU capable of accelerating quantized neural networks. All proposed solutions are fully compatible with the above NPU, demonstrating an up to 60 FPS rate when reconstructing Full HD resolution images. A detailed description of all models developed in the challenge is provided in this paper.