We introduce a new stage reward estimator named the long $N$-step surrogate stage (LNSS) reward for deep reinforcement learning (RL). It aims at mitigating the high variance problem, which has shown impeding successful convergence of learning, hurting task performance, and hindering applications of deep RL in continuous control problems. In this paper we show that LNSS, which utilizes a long reward trajectory of rewards of future steps, provides consistent performance improvement measured by average reward, convergence speed, learning success rate,and variance reduction in $Q$ values and rewards. Our evaluations are based on a variety of environments in DeepMind Control Suite and OpenAI Gym by using LNSS in baseline deep RL algorithms such as DDPG, D4PG, and TD3. We show that LNSS reward has enabled good results that have been challenging to obtain by deep RL previously. Our analysis also shows that LNSS exponentially reduces the upper bound on the variances of $Q$ values from respective single-step methods.

In data-parallel optimization of machine learning models, workers collaborate to improve their estimates of the model: more accurate gradients allow them to use larger learning rates and optimize faster. We consider the setting in which all workers sample from the same dataset, and communicate over a sparse graph (decentralized). In this setting, current theory fails to capture important aspects of real-world behavior. First, the'spectral gap' of the communication graph is not predictive of its empirical performance in (deep) learning. Second, current theory does not explain that collaboration enables larger learning rates than training alone. In fact, it prescribes smaller learning rates, which further decrease as graphs become larger, failing to explain convergence in infinite graphs. This paper aims to paint an accurate picture of sparsely-connected distributed optimization when workers share the same data distribution. We quantify how the graph topology influences convergence in a quadratic toy problem and provide theoretical results for general smooth and (strongly) convex objectives. Our theory matches empirical observations in deep learning, and accurately describes the relative merits of different graph topologies.

In image segmentation, there is often more than one plausible solution for a given input. In medical imaging, for example, experts will often disagree about the exact location of object boundaries. Estimating this inherent uncertainty and predicting multiple plausible hypotheses is of great interest in many applications, yet this ability is lacking in most current deep learning methods. In this paper, we introduce stochastic segmentation networks (SSNs), an efficient probabilistic method for modelling aleatoric uncertainty with any image segmentation network architecture. In contrast to approaches that produce pixel-wise estimates, SSNs model joint distributions over entire label maps and thus can generate multiple spatially coherent hypotheses for a single image. By using a low-rank multivariate normal distribution over the logit space to model the probability of the label map given the image, we obtain a spatially consistent probability distribution that can be efficiently computed by a neural network without any changes to the underlying architecture. We tested our method on the segmentation of real-world medical data, including lung nodules in 2D CT and brain tumours in 3D multimodal MRI scans. SSNs outperform state-of-the-art for modelling correlated uncertainty in ambiguous images while being much simpler, more flexible, and more efficient.

Deep neural networks excel at image classification, but their performance is far less robust to input perturbations than human perception. In this work we explore whether this shortcoming may be partly addressed by incorporating brain-inspired recurrent dynamics in deep convolutional networks. We take inspiration from a popular framework in neuroscience: predictive coding. At each layer of the hierarchical model, generative feedback predicts (i.e., reconstructs) the pattern of activity in the previous layer. The reconstruction errors are used to iteratively update the network's representations across timesteps, and to optimize the network's feedback weights over the natural image dataset--a form of unsupervised training. We show that implementing this strategy into two popular networks, VGG16 and EfficientNetB0, improves their robustness against various corruptions and adversarial attacks. We hypothesize that other feedforward networks could similarly benefit from the proposed framework. To promote research in this direction, we provide an open-sourced PyTorch-based package called \textit{Predify}, which can be used to implement and investigate the impacts of the predictive coding dynamics in any convolutional neural network.

Deep neural networks (DNNs) have recently emerged as a powerful paradigm for solving Markovian optimal stopping problems. However, a ready extension of DNN-based methods to non-Markovian settings requires significant state and parameter space expansion, manifesting the curse of dimensionality. Further, efficient state-space transformations permitting Markovian approximations, such as those afforded by recurrent neural networks (RNNs), are either structurally infeasible or are confounded by the curse of non-Markovianity. Considering these issues, we introduce, for the first time, an optimal stopping policy gradient algorithm (OSPG) that can leverage RNNs effectively in non-Markovian settings by implicitly optimizing value functions without recursion, mitigating the curse of non-Markovianity. The OSPG algorithm is derived from an inference procedure on a novel Bayesian network representation of discrete-time non-Markovian optimal stopping trajectories and, as a consequence, yields an offline policy gradient algorithm that eliminates expensive Monte Carlo policy rollouts.

Adder Neural Networks (ANNs) which only contain additions bring us a new way of developing deep neural networks with low energy consumption. Unfortunately, there is an accuracy drop when replacing all convolution filters by adder filters. The main reason here is the optimization difficulty of ANNs using $\ell_1$-norm, in which the estimation of gradient in back propagation is inaccurate. In this paper, we present a novel method for further improving the performance of ANNs without increasing the trainable parameters via a progressive kernel based knowledge distillation (PKKD) method. A convolutional neural network (CNN) with the same architecture is simultaneously initialized and trained as a teacher network, features and weights of ANN and CNN will be transformed to a new space to eliminate the accuracy drop. The similarity is conducted in a higher-dimensional space to disentangle the difference of their distributions using a kernel based method. Finally, the desired ANN is learned based on the information from both the ground-truth and teacher, progressively. The effectiveness of the proposed method for learning ANN with higher performance is then well-verified on several benchmarks. For instance, the ANN-50 trained using the proposed PKKD method obtains a 76.8\% top-1 accuracy on ImageNet dataset, which is 0.6\% higher than that of the ResNet-50.

In learning with recurrent or very deep feed-forward networks, employing unitary matrices in each layer can be very effective at maintaining long-range stability. However, restricting network parameters to be unitary typically comes at the cost of expensive parameterizations or increased training runtime. We propose instead an efficient method based on rank-$k$ updates -- or their rank-$k$ approximation -- that maintains performance at a nearly optimal training runtime. We introduce two variants of this method, named Direct (projUNN-D) and Tangent (projUNN-T) projected Unitary Neural Networks, that can parameterize full $N$-dimensional unitary or orthogonal matrices with a training runtime scaling as $O(kN^2)$. Our method either projects low-rank gradients onto the closest unitary matrix (projUNN-T) or transports unitary matrices in the direction of the low-rank gradient (projUNN-D). Even in the fastest setting ($k=1$), projUNN is able to train a model's unitary parameters to reach comparable performances against baseline implementations. In recurrent neural network settings, projUNN closely matches or exceeds benchmarked results from prior unitary neural networks. Finally, we preliminarily explore projUNN in training orthogonal convolutional neural networks, which are currently unable to outperform state of the art models but can potentially enhance stability and robustness at large depth.

Modern deep neural networks tend to be evaluated on static test sets. One shortcoming of this is the fact that these deep neural networks cannot be easily evaluated for robustness issues with respect to specific scene variations. For example, it is hard to study the robustness of these networks to variations of object scale, object pose, scene lighting and 3D occlusions. The main reason is that collecting real datasets with fine-grained naturalistic variations of sufficient scale can be extremely time-consuming and expensive. In this work, we present Counterfactual Simulation Testing, a counterfactual framework that allows us to study the robustness of neural networks with respect to some of these naturalistic variations by building realistic synthetic scenes that allow us to ask counterfactual questions to the models, ultimately providing answers to questions such as Would your classification still be correct if the object were viewed from the top? or Would your classification still be correct if the object were partially occluded by another object?. Our method allows for a fair comparison of the robustness of recently released, state-of-the-art Convolutional Neural Networks and Vision Transformers, with respect to these naturalistic variations. We find evidence that ConvNext is more robust to pose and scale variations than Swin, that ConvNext generalizes better to our simulated domain and that Swin handles partial occlusion better than ConvNext. We also find that robustness for all networks improves with network scale and with data scale and variety. We release the Naturalistic Variation Object Dataset (NVD), a large simulated dataset of 272k images of everyday objects with naturalistic variations such as object pose, scale, viewpoint, lighting and occlusions.

Pre-trained transformer models have achieved remarkable success in natural language processing (NLP) and have recently become competitive alternatives to Convolution Neural Networks (CNN) and Recurrent Neural Networks (RNN) in vision and speech tasks, respectively. Due to excellent computational efficiency and scalability, transformer models can be trained on exceedingly large amounts of data; however, model sizes can grow tremendously. As high performance, large-scale, and pre-trained transformer models become available for users to download and fine-tune for customized downstream tasks, the deployment of these models becomes challenging due to the vast amount of operations and large memory footprint. To address this challenge, we introduce methods to deeply compress pre-trained transformer models across three major application domains: NLP, speech, and vision. Specifically, we quantize transformer backbones down to 4-bit and further achieve 50% fine-grained structural sparsity on pre-trained BERT, Wav2vec2.0

De novo molecular design attempts to search over the chemical space for molecules with the desired property. Recently, deep learning has gained considerable attention as a promising approach to solve the problem. In this paper, we propose genetic expert-guided learning (GEGL), a simple yet novel framework for training a deep neural network (DNN) to generate highly-rewarding molecules. Our main idea is to design a genetic expert improvement procedure, which generates high-quality targets for imitation learning of the DNN. Extensive experiments show that GEGL significantly improves over state-of-the-art methods. For example, GEGL manages to solve the penalized octanol-water partition coefficient optimization with a score of 31.40, while the best-known score in the literature is 27.22. Besides, for the GuacaMol benchmark with 20 tasks, our method achieves the highest score for 19 tasks, in comparison with state-of-the-art methods, and newly obtains the perfect score for three tasks.