Analyzing the structure and function of proteins is a key part of understanding biology at the molecular and cellular level. In addition, a major engineering challenge is to design new proteins in a principled and methodical way. Current computational modeling methods for protein design are slow and often require human oversight and intervention. Here, we apply Generative Adversarial Networks (GANs) to the task of generating protein structures, toward application in fast de novo protein design. We encode protein structures in terms of pairwise distances between alpha-carbons on the protein backbone, which eliminates the need for the generative model to learn translational and rotational symmetries. We then introduce a convex formulation of corruption-robust 3D structure recovery to fold the protein structures from generated pairwise distance maps, and solve these problems using the Alternating Direction Method of Multipliers. We test the effectiveness of our models by predicting completions of corrupted protein structures and show that the method is capable of quickly producing structurally plausible solutions.

Detecting test samples drawn sufficiently far away from the training distribution statistically or adversarially is a fundamental requirement for deploying a good classifier in many real-world machine learning applications. However, deep neural networks with the softmax classifier are known to produce highly overconfident posterior distributions even for such abnormal samples. In this paper, we propose a simple yet effective method for detecting any abnormal samples, which is applicable to any pre-trained softmax neural classifier. We obtain the class conditional Gaussian distributions with respect to (low-and upper-level) features of the deep models under Gaussian discriminant analysis, which result in a confidence score based on the Mahalanobis distance. While most prior methods have been evaluated for detecting either out-of-distribution or adversarial samples, but not both, the proposed method achieves the state-of-the-art performances for both cases in our experiments. Moreover, we found that our proposed method is more robust in harsh cases, e.g., when the training dataset has noisy labels or small number of samples. Finally, we show that the proposed method enjoys broader usage by applying it to class-incremental learning: whenever out-of-distribution samples are detected, our classification rule can incorporate new classes well without further training deep models.

We design differentially private learning algorithms that are agnostic to the learning model assuming access to limited amount of unlabeled public data. First, we give a new differentially private algorithm for answering a sequence of $m$ online classification queries (given by a sequence of $m$ unlabeled public feature vectors) based on a private training set. Our private algorithm follows the paradigm of subsample-and-aggregate, in which any generic non-private learner is trained on disjoint subsets of the private training set, then for each classification query, the votes of the resulting classifiers ensemble are aggregated in a differentially private fashion.

The accurate exposure is the key of capturing high-quality photos in computational photography, especially for mobile phones that are limited by sizes of camera modules. Inspired by luminosity masks usually applied by professional photographers, in this paper, we develop a novel algorithm for learning local exposures with deep reinforcement adversarial learning. To be specific, we segment an image into sub-images that can reflect variations of dynamic range exposures according to raw low-level features. Based on these sub-images, a local exposure for each sub-image is automatically learned by virtue of policy network sequentially while the reward of learning is globally designed for striking a balance of overall exposures. The aesthetic evaluation function is approximated by discriminator in generative adversarial networks. The reinforcement learning and the adversarial learning are trained collaboratively by asynchronous deterministic policy gradient and generative loss approximation. To further simply the algorithmic architecture, we also prove the feasibility of leveraging the discriminator as the value function. Further more, we employ each local exposure to retouch the raw input image respectively, thus delivering multiple retouched images under different exposures which are fused with exposure blending. The extensive experiments verify that our algorithms are superior to state-of-the-art methods in terms of quantitative accuracy and visual illustration.

We present an end-to-end framework for solving the Vehicle Routing Problem (VRP) using reinforcement learning. In this approach, we train a single policy model that finds near-optimal solutions for a broad range of problem instances of similar size, only by observing the reward signals and following feasibility rules. We consider a parameterized stochastic policy, and by applying a policy gradient algorithm to optimize its parameters, the trained model produces the solution as a sequence of consecutive actions in real time, without the need to re-train for every new problem instance. On capacitated VRP, our approach outperforms classical heuristics and Google's OR-Tools on medium-sized instances in solution quality with comparable computation time (after training). We demonstrate how our approach can handle problems with split delivery and explore the effect of such deliveries on the solution quality.

We study the problem of off-policy policy evaluation (OPPE) in RL. In contrast to prior work, we consider how to estimate both the individual policy value and average policy value accurately. We draw inspiration from recent work in causal reasoning, and propose a new finite sample generalization error bound for value estimates from MDP models. Using this upper bound as an objective, we develop a learning algorithm of an MDP model with a balanced representation, and show that our approach can yield substantially lower MSE in common synthetic benchmarks and a HIV treatment simulation domain.

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Deep learning models exhibit state-of-the-art performance for many predictive healthcare tasks using electronic health records (EHR) data, but these models typically require training data volume that exceeds the capacity of most healthcare systems. External resources such as medical ontologies are used to bridge the data volume constraint, but this approach is often not directly applicable or useful because of inconsistencies with terminology. To solve the data insufficiency challenge, we leverage the inherent multilevel structure of EHR data and, in particular, the encoded relationships among medical codes. We propose Multilevel Medical Embedding (MiME) which learns the multilevel embedding of EHR data while jointly performing auxiliary prediction tasks that rely on this inherent EHR structure without the need for external labels. We conducted two prediction tasks, heart failure prediction and sequential disease prediction, where MiME outperformed baseline methods in diverse evaluation settings. In particular, MiME consistently outperformed all baselines when predicting heart failure on datasets of different volumes, especially demonstrating the greatest performance improvement (15% relative gain in PR-AUC over the best baseline) on the smallest dataset, demonstrating its ability to effectively model the multilevel structure of EHR data.

Training deep neural networks requires an exorbitant amount of computation resources, including a heterogeneous mix of GPU and CPU devices. It is critical to place operations in a neural network on these devices in an optimal way, so that the training process can complete within the shortest amount of time. The state-of-the-art uses reinforcement learning to learn placement skills by repeatedly performing Monte-Carlo experiments. However, due to its equal treatment of placement samples, we argue that there remains ample room for significant improvements. In this paper, we propose a new joint learning algorithm, called Post, that integrates cross-entropy minimization and proximal policy optimization to achieve theoretically guaranteed optimal efficiency. In order to incorporate the cross-entropy method as a sampling technique, we propose to represent placements using discrete probability distributions, which allows us to estimate an optimal probability mass by maximal likelihood estimation, a powerful tool with the best possible efficiency. We have implemented Post in the Google Cloud platform, and our extensive experiments with several popular neural network training benchmarks have demonstrated clear evidence of superior performance: with the same amount of learning time, it leads to placements that have training times up to 63.7% shorter over the state-of-the-art.

Meta-learning for few-shot learning entails acquiring a prior over previous tasks and experiences, such that new tasks be learned from small amounts of data. However, a critical challenge in few-shot learning is task ambiguity: even when a powerful prior can be meta-learned from a large number of prior tasks, a small dataset for a new task can simply be too ambiguous to acquire a single model (e.g., a classifier) for that task that is accurate. In this paper, we propose a probabilistic meta-learning algorithm that can sample models for a new task from a model distribution. Our approach extends model-agnostic meta-learning, which adapts to new tasks via gradient descent, to incorporate a parameter distribution that is trained via a variational lower bound. At meta-test time, our algorithm adapts via a simple procedure that injects noise into gradient descent, and at meta-training time, the model is trained such that this stochastic adaptation procedure produces samples from the approximate model posterior. Our experimental results show that our method can sample plausible classifiers and regressors in ambiguous few-shot learning problems. We also show how reasoning about ambiguity can also be used for downstream active learning problems.