Current methods for training robust networks lead to a drop in test accuracy, which has led prior works to posit that a robustness-accuracy tradeoff may be inevitable in deep learning. We take a closer look at this phenomenon and first show that real image datasets are actually separated. With this property in mind, we then prove that robustness and accuracy should both be achievable for benchmark datasets through locally Lipschitz functions, and hence, there should be no inherent tradeoff between robustness and accuracy. Through extensive experiments with robustness methods, we argue that the gap between theory and practice arises from two limitations of current methods: either they fail to impose local Lipschitzness or they are insufficiently generalized. We explore combining dropout with robust training methods and obtain better generalization. We conclude that achieving robustness and accuracy in practice may require using methods that impose local Lipschitzness and augmenting them with deep learning generalization techniques.

Most of the successful deep neural network architectures are structured, often consisting of elements like convolutional neural networks and gated recurrent neural networks. Recently, graph neural networks (GNNs) have been successfully applied to graph-structured data such as point cloud and molecular data. These networks often only consider pairwise dependencies, as they operate on a graph structure. We generalize the GNN into a factor graph neural network (FGNN) providing a simple way to incorporate dependencies among multiple variables. We show that FGNN is able to represent Max-Product belief propagation, an approximate inference method on probabilistic graphical models, providing a theoretical understanding on the capabilities of FGNN and related GNNs. Experiments on synthetic and real datasets demonstrate the potential of the proposed architecture.

Very recently, a variety of vision transformer architectures for dense prediction tasks have been proposed and they show that the design of spatial attention is critical to their success in these tasks. In this work, we revisit the design of the spatial attention and demonstrate that a carefully devised yet simple spatial attention mechanism performs favorably against the state-of-the-art schemes. As a result, we propose two vision transformer architectures, namely, Twins-PCPVT and Twins-SVT. Our proposed architectures are highly efficient and easy to implement, only involving matrix multiplications that are highly optimized in modern deep learning frameworks. More importantly, the proposed architectures achieve excellent performance on a wide range of visual tasks including image-level classification as well as dense detection and segmentation. The simplicity and strong performance suggest that our proposed architectures may serve as stronger backbones for many vision tasks.

Due to the high price and heavy energy consumption of GPUs, deploying deep models on IoT devices such as microcontrollers makes significant contributions for ecological AI. Conventional methods successfully enable convolutional neural network inference of high resolution images on microcontrollers, while the framework for vision transformers that achieve the state-of-the-art performance in many vision applications still remains unexplored. In this paper, we propose a hardware-algorithm co-optimizations method called MCUFormer to deploy vision transformers on microcontrollers with extremely limited memory, where we jointly design transformer architecture and construct the inference operator library to fit the memory resource constraint. More specifically, we generalize the one-shot network architecture search (NAS) to discover the optimal architecture with highest task performance given the memory budget from the microcontrollers, where we enlarge the existing search space of vision transformers by considering the low-rank decomposition dimensions and patch resolution for memory reduction. For the construction of the inference operator library of vision transformers, we schedule the memory buffer during inference through operator integration, patch embedding decomposition, and token overwriting, allowing the memory buffer to be fully utilized to adapt to the forward pass of the vision transformer.

Light-weight convolutional neural networks (CNNs) are specially designed for applications on mobile devices with faster inference speed. The convolutional operation can only capture local information in a window region, which prevents performance from being further improved. Introducing self-attention into convolution can capture global information well, but it will largely encumber the actual speed. In this paper, we propose a hardware-friendly attention mechanism (dubbed DFC attention) and then present a new GhostNetV2 architecture for mobile applications. The proposed DFC attention is constructed based on fully-connected layers, which can not only execute fast on common hardware but also capture the dependence between long-range pixels. We further revisit the expressiveness bottleneck in previous GhostNet and propose to enhance expanded features produced by cheap operations with DFC attention, so that a GhostNetV2 block can aggregate local and long-range information simultaneously. Extensive experiments demonstrate the superiority of GhostNetV2 over existing architectures. For example, it achieves 75.3% top-1 accuracy on ImageNet with 167M FLOPs, significantly suppressing GhostNetV1 (74.5%) with a similar computational cost.

Traditional analyses in non-convex optimization typically rely on the smoothness assumption, namely requiring the gradients to be Lipschitz. However, recent evidence shows that this smoothness condition does not capture the properties of some deep learning objective functions, including the ones involving Recurrent Neural Networks and LSTMs. Instead, they satisfy a much more relaxed condition, with potentially unbounded smoothness. Under this relaxed assumption, it has been theoretically and empirically shown that the gradient-clipped SGD has an advantage over the vanilla one. In this paper, we show that clipping is not indispensable for Adam-type algorithms in tackling such scenarios: we theoretically prove that a generalized SignSGD algorithm can obtain similar convergence rates as SGD with clipping but does not need explicit clipping at all. This family of algorithms on one end recovers SignSGD and on the other end closely resembles the popular Adam algorithm. Our analysis underlines the critical role that momentum plays in analyzing SignSGD-type and Adam-type algorithms: it not only reduces the effects of noise, thus removing the need for large mini-batch in previous analyses of SignSGD-type algorithms, but it also substantially reduces the effects of unbounded smoothness and gradient norms. To the best of our knowledge, this work is the first one showing the benefit of Adam-type algorithms compared with non-adaptive gradient algorithms such as gradient descent in the unbounded smoothness setting. We also compare these algorithms with popular optimizers on a set of deep learning tasks, observing that we can match the performance of Adam while beating others.

Deep learning (DL) frameworks take advantage of GPUs to improve the speed of DL inference and training. Ideally, DL frameworks should be able to fully utilize the computation power of GPUs such that the running time depends on the amount of computation assigned to GPUs. Yet, we observe that in scheduling GPU tasks, existing DL frameworks suffer from inefficiencies such as large scheduling overhead and unnecessary serial execution. To this end, we propose Nimble, a DL execution engine that runs GPU tasks in parallel with minimal scheduling overhead. Nimble introduces a novel technique called ahead-of-time (AoT) scheduling.

Epitope identification is vital for antibody design yet challenging due to the inherent variability in antibodies. While many deep learning methods have been developed for general protein binding site prediction tasks, whether they work for epitope prediction remains an understudied research question. The challenge is also heightened by the lack of a consistent evaluation pipeline with sufficient dataset size and epitope diversity. We introduce a filtered antibody-antigen complex structure dataset, AsEP (Antibody-specific Epitope Prediction). AsEP is the largest of its kind and provides clustered epitope groups, allowing the community to develop and test novel epitope prediction methods and evaluate their generalisability.

AI-for-science approaches have been applied to solve scientific problems (e.g., nuclear fusion, ecology, genomics, meteorology) and have achieved highly promising results. Spatial precipitation downscaling is one of the most important meteorological problem and urgently requires the participation of AI. However, the lack of a well-organized and annotated large-scale dataset hinders the training and verification of more effective and advancing deep-learning models for precipitation downscaling. To alleviate these obstacles, we present the first large-scale spatial precipitation downscaling dataset named RainNet, which contains more than 62,400 pairs of high-quality low/high-resolution precipitation maps for over 17 years, ready to help the evolution of deep learning models in precipitation downscaling. Specifically, the precipitation maps carefully collected in RainNet cover various meteorological phenomena (e.g., hurricane, squall), which is of great help to improve the model generalization ability.

Antibodies are immune system proteins that protect the host by binding to specific antigens such as viruses and bacteria. The binding between antibodies and antigens is mainly determined by the complementarity-determining regions (CDR) of the antibodies. In this work, we develop a deep generative model that jointly models sequences and structures of CDRs based on diffusion probabilistic models and equivariant neural networks. Our method is the first deep learning-based method that generates antibodies explicitly targeting specific antigen structures and is one of the earliest diffusion probabilistic models for protein structures. The model is a Swiss Army Knife capable of sequence-structure co-design, sequence design for given backbone structures, and antibody optimization. We conduct extensive experiments to evaluate the quality of both sequences and structures of designed antibodies. We find that our model could yield competitive results in binding affinity measured by biophysical energy functions and other protein design metrics.