We study the general problem of testing whether an unknown discrete distribution belongs to a specified family of distributions. More specifically, given a distribution family P and sample access to an unknown discrete distribution D , we want to distinguish (with high probability) between the case that D in P and the case that D is ε-far, in total variation distance, from every distribution in P . This is the prototypical hypothesis testing problem that has received significant attention in statistics and, more recently, in computer science. The main contribution of this work is a simple and general testing technique that is applicable to all distribution families whose Fourier spectrum satisfies a certain approximate sparsity property. We apply our Fourier-based framework to obtain near sample-optimal and computationally efficient testers for the following fundamental distribution families: Sums of Independent Integer Random Variables (SIIRVs), Poisson Multinomial Distributions (PMDs), and Discrete Log-Concave Distributions. For the first two, ours are the first non-trivial testers in the literature, vastly generalizing previous work on testing Poisson Binomial Distributions. For the third, our tester improves on prior work in both sample and time complexity.

Machine learning models are changing the paradigm of molecular modeling, which is a fundamental tool for material science, chemistry, and computational biology. Of particular interest is the inter-atomic potential energy surface (PES). Here we develop Deep Potential - Smooth Edition (DeepPot-SE), an end-to-end machine learning-based PES model, which is able to efficiently represent the PES for a wide variety of systems with the accuracy of ab initio quantum mechanics models. By construction, DeepPot-SE is extensive and continuously differentiable, scales linearly with system size, and preserves all the natural symmetries of the system. Further, we show that DeepPot-SE describes finite and extended systems including organic molecules, metals, semiconductors, and insulators with high fidelity.

In many sequential decision making tasks, it is challenging to design reward functions that help an RL agent efficiently learn behavior that is considered good by the agent designer. A number of different formulations of the reward-design problem have been proposed in the literature. In this paper we build on the Optimal Rewards Framework of Singh et al. [2010] that defines the optimal intrinsic reward function as one that when used by an RL agent achieves behavior that optimizes the task-specifying or extrinsic reward function. Previous work in this framework has shown how good intrinsic reward functions can be learned for lookahead search based planning agents. Whether it is possible to learn intrinsic reward functions for learning agents remains an open problem. In this paper we derive a novel algorithm for learning intrinsic rewards for policy-gradient based learning agents. We compare the performance of an augmented agent that uses our algorithm to provide additive intrinsic rewards to an A2C-based policy learner (for Atari games) and a PPO-based policy learner (for Mujoco domains) with a baseline agent that uses the same policy learners but with only extrinsic rewards. We also compare our method with using a constant "live bonus" and with using a count-based exploration bonus (i.e., pixel-SimHash). Our results show improved performance on most but not all of the domains.

We consider the optimization of an uncertain objective over continuous and multi-dimensional decision spaces in problems in which we are only provided with observational data. We propose a novel algorithmic framework that is tractable, asymptotically consistent, and superior to comparable methods on example problems. Our approach leverages predictive machine learning methods and incorporates information on the uncertainty of the predicted outcomes for the purpose of prescribing decisions. We demonstrate the efficacy of our method on examples involving both synthetic and real data sets.

We introduce Bayesian distributed stochastic gradient descent (BDSGD), a high-throughput algorithm for training deep neural networks on parallel clusters. This algorithm uses amortized inference in a deep generative model to perform joint posterior predictive inference of mini-batch gradient computation times in a compute cluster specific manner. Specifically, our algorithm mitigates the straggler effect in synchronous, gradient-based optimization by choosing an optimal cutoff beyond which mini-batch gradient messages from slow workers are ignored. In our experiments, we show that eagerly discarding the mini-batch gradient computations of stragglers not only increases throughput but actually increases the overall rate of convergence as a function of wall-clock time by virtue of eliminating idleness. The principal novel contribution and finding of this work goes beyond this by demonstrating that using the predicted run-times from a generative model of cluster worker performance improves substantially over the static-cutoff prior art, leading to reduced deep neural net training times on large computer clusters.

We study stochastic composite mirror descent, a class of scalable algorithms able to exploit the geometry and composite structure of a problem. We consider both convex and strongly convex objectives with non-smooth loss functions, for each of which we establish high-probability convergence rates optimal up to a logarithmic factor. We apply the derived computational error bounds to study the generalization performance of multi-pass stochastic gradient descent (SGD) in a non-parametric setting. Our high-probability generalization bounds enjoy a logarithmical dependency on the number of passes provided that the step size sequence is square-summable, which improves the existing bounds in expectation with a polynomial dependency and therefore gives a strong justification on the ability of multi-pass SGD to overcome overfitting. Our analysis removes boundedness assumptions on subgradients often imposed in the literature. Numerical results are reported to support our theoretical findings.

In extreme classification problems, learning algorithms are required to map instances to labels from an extremely large label set. We build on a recent extreme classification framework with logarithmic time and space (LTLS), and on a general approach for error correcting output coding (ECOC) with loss-based decoding, and introduce a flexible and efficient approach accompanied by theoretical bounds. Our framework employs output codes induced by graphs, for which we show how to perform efficient loss-based decoding to potentially improve accuracy. In addition, our framework offers a tradeoff between accuracy, model size and prediction time. We show how to find the sweet spot of this tradeoff using only the training data. Our experimental study demonstrates the validity of our assumptions and claims, and shows that our method is competitive with state-of-the-art algorithms.

Most large-scale network models use neurons with static nonlinearities that produce analog output, despite the fact that information processing in the brain is predominantly carried out by dynamic neurons that produce discrete pulses called spikes. Research in spike-based computation has been impeded by the lack of efficient supervised learning algorithm for spiking neural networks. Here, we present a gradient descent method for optimizing spiking network models by introducing a differentiable formulation of spiking dynamics and deriving the exact gradient calculation. For demonstration, we trained recurrent spiking networks on two dynamic tasks: one that requires optimizing fast (~ millisecond) spike-based interactions for efficient encoding of information, and a delayed-memory task over extended duration (~ second). The results show that the gradient descent approach indeed optimizes networks dynamics on the time scale of individual spikes as well as on behavioral time scales. In conclusion, our method yields a general purpose supervised learning algorithm for spiking neural networks, which can facilitate further investigations on spike-based computations.

Ideally, what confuses neural network should be confusing to humans. However, recent experiments have shown that small, imperceptible perturbations can change the network prediction. To address this gap in perception, we propose a novel approach for learning robust classifier. Our main idea is: adversarial examples for the robust classifier should be indistinguishable from the regular data of the adversarial target. We formulate a problem of learning robust classifier in the framework of Generative Adversarial Networks (GAN), where the adversarial attack on classifier acts as a generator, and the critic network learns to distinguish between regular and adversarial images. The classifier cost is augmented with the objective that its adversarial examples should confuse the adversary critic. To improve the stability of the adversarial mapping, we introduce adversarial cycle-consistency constraint which ensures that the adversarial mapping of the adversarial examples is close to the original. In the experiments, we show the effectiveness of our defense. Our method surpasses in terms of robustness networks trained with adversarial training. Additionally, we verify in the experiments with human annotators on MTurk that adversarial examples are indeed visually confusing.

We consider online linear regression: at each round, an adversary reveals a covariate vector, the learner predicts a real value, the adversary reveals a label, and the learner suffers the squared prediction error. The aim is to minimize the difference between the cumulative loss and that of the linear predictor that is best in hindsight. Previous work demonstrated that the minimax optimal strategy is easy to compute recursively from the end of the game; this requires the entire sequence of covariate vectors in advance. We show that, once provided with a measure of the scale of the problem, we can invert the recursion and play the minimax strategy without knowing the future covariates. Further, we show that this forward recursion remains optimal even against adaptively chosen labels and covariates, provided that the adversary adheres to a set of constraints that prevent misrepresentation of the scale of the problem. This strategy is horizon-independent in that the regret and minimax strategies depend on the size of the constraint set and not on the time-horizon, and hence it incurs no more regret than the optimal strategy that knows in advance the number of rounds of the game. We also provide an interpretation of the minimax algorithm as a follow-the-regularized-leader strategy with a data-dependent regularizer and obtain an explicit expression for the minimax regret.