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Recently, Implicit Neural Representations (INRs) parameterized by neural networks have emerged as a powerful and promising tool to represent different kinds of signals due to its continuous, differentiable properties, showing superiorities to classical discretized representations. However, the training of neural networks for INRs only utilizes input-output pairs, and the derivatives of the target output with respect to the input, which can be accessed in some cases, are usually ignored. In this paper, we propose a training paradigm for INRs whose target output is image pixels, to encode image derivatives in addition to image values in the neural network. Specifically, we use finite differences to approximate image derivatives. We show how the training paradigm can be leveraged to solve typical INRs problems, i.e., image regression and inverse rendering, and demonstrate this training paradigm can improve the data-efficiency and generalization capabilities of INRs. The code of our method is available at \url{//github.com/megvii-research/Sobolev_INRs}.

Classifiers are biased when trained on biased datasets. As a remedy, we propose Learning to Split (ls), an algorithm for automatic bias detection. Given a dataset with input-label pairs, ls learns to split this dataset so that predictors trained on the training split cannot generalize to the testing split. This performance gap suggests that the testing split is under-represented in the dataset, which is a signal of potential bias. Identifying non-generalizable splits is challenging since we have no annotations about the bias. In this work, we show that the prediction correctness of each example in the testing split can be used as a source of weak supervision: generalization performance will drop if we move examples that are predicted correctly away from the testing split, leaving only those that are mis-predicted. ls is task-agnostic and can be applied to any supervised learning problem, ranging from natural language understanding and image classification to molecular property prediction. Empirical results show that ls is able to generate astonishingly challenging splits that correlate with human-identified biases. Moreover, we demonstrate that combining robust learning algorithms (such as group DRO) with splits identified by ls enables automatic de-biasing. Compared to previous state-of-the-art, we substantially improve the worst-group performance (23.4% on average) when the source of biases is unknown during training and validation.

Quadratic unconstrained binary optimization (QUBO) solvers can be applied to design an optimal structure to avoid resonance. QUBO algorithms that work on a classical or quantum device have succeeded in some industrial applications. However, their applications are still limited due to the difficulty of transforming from the original optimization problem to QUBO. Recently, black-box optimization (BBO) methods have been proposed to tackle this issue using a machine learning technique and a Bayesian treatment for combinatorial optimization. We employed the BBO methods to design a printed circuit board for resonance avoidance. This design problem is formulated to maximize natural frequency and simultaneously minimize the number of mounting points. The natural frequency, which is the bottleneck for the QUBO formulation, is approximated to a quadratic model in the BBO method. We demonstrated that BBO using a factorization machine shows good performance in both the calculation time and the success probability of finding the optimal solution. Our results can open up QUBO solvers' potential for other applications in structural designs.

We examine gradient descent on unregularized logistic regression problems, with homogeneous linear predictors on linearly separable datasets. We show the predictor converges to the direction of the max-margin (hard margin SVM) solution. The result also generalizes to other monotone decreasing loss functions with an infimum at infinity, to multi-class problems, and to training a weight layer in a deep network in a certain restricted setting. Furthermore, we show this convergence is very slow, and only logarithmic in the convergence of the loss itself. This can help explain the benefit of continuing to optimize the logistic or cross-entropy loss even after the training error is zero and the training loss is extremely small, and, as we show, even if the validation loss increases. Our methodology can also aid in understanding implicit regularization n more complex models and with other optimization methods.

Propensity score weighting is widely used to improve the representativeness and correct the selection bias in the voluntary sample. The propensity score is often developed using a model for the sampling probability, which can be subject to model misspecification. In this paper, we consider an alternative approach of estimating the inverse of the propensity scores using the density ratio function satisfying the self-efficiency condition. The smoothed density ratio function is obtained by the solution to the information projection onto the space satisfying the moment conditions on the balancing scores. By including the covariates for the outcome regression models only in the density ratio model, we can achieve efficient propensity score estimation. Penalized regression is used to identify important covariates. We further extend the proposed approach to the multivariate missing case. Some limited simulation studies are presented to compare with the existing methods.

Deep neural networks are a powerful tool for the characterization of quantum states. Existing networks are typically trained with experimental data gathered from the specific quantum state that needs to be characterized. But is it possible to train a neural network offline and to make predictions about quantum states other than the ones used for the training? Here we introduce a model of network that can be trained with classically simulated data from a fiducial set of states and measurements, and can later be used to characterize quantum states that share structural similarities with the states in the fiducial set. With little guidance of quantum physics, the network builds its own data-driven representation of quantum states, and then uses it to predict the outcome statistics of quantum measurements that have not been performed yet. The state representation produced by the network can also be used for tasks beyond the prediction of outcome statistics, including clustering of quantum states and identification of different phases of matter. Our network model provides a flexible approach that can be applied to online learning scenarios, where predictions must be generated as soon as experimental data become available, and to blind learning scenarios where the learner has only access to an encrypted description of the quantum hardware.

Two-sample tests evaluate whether two samples are realizations of the same distribution (the null hypothesis) or two different distributions (the alternative hypothesis). We consider a new setting for this problem where sample features are easily measured whereas sample labels are unknown and costly to obtain. Accordingly, we devise a three-stage framework in service of performing an effective two-sample test with only a small number of sample label queries: first, a classifier is trained with samples uniformly labeled to model the posterior probabilities of the labels; second, a novel query scheme dubbed \emph{bimodal query} is used to query labels of samples from both classes, and last, the classical Friedman-Rafsky (FR) two-sample test is performed on the queried samples. Theoretical analysis and extensive experiments performed on several datasets demonstrate that the proposed test controls the Type I error and has decreased Type II error relative to uniform querying and certainty-based querying. Source code for our algorithms and experimental results is available at \url{//github.com/wayne0908/Label-Efficient-Two-Sample}.

Gradient descent can be surprisingly good at optimizing deep neural networks without overfitting and without explicit regularization. We find that the discrete steps of gradient descent implicitly regularize models by penalizing gradient descent trajectories that have large loss gradients. We call this Implicit Gradient Regularization (IGR) and we use backward error analysis to calculate the size of this regularization. We confirm empirically that implicit gradient regularization biases gradient descent toward flat minima, where test errors are small and solutions are robust to noisy parameter perturbations. Furthermore, we demonstrate that the implicit gradient regularization term can be used as an explicit regularizer, allowing us to control this gradient regularization directly. More broadly, our work indicates that backward error analysis is a useful theoretical approach to the perennial question of how learning rate, model size, and parameter regularization interact to determine the properties of overparameterized models optimized with gradient descent.

Asymmetry along with heteroscedasticity or contamination often occurs with the growth of data dimensionality. In ultra-high dimensional data analysis, such irregular settings are usually overlooked for both theoretical and computational convenience. In this paper, we establish a framework for estimation in high-dimensional regression models using Penalized Robust Approximated quadratic M-estimators (PRAM). This framework allows general settings such as random errors lack of symmetry and homogeneity, or the covariates are not sub-Gaussian. To reduce the possible bias caused by the data's irregularity in mean regression, PRAM adopts a loss function with a flexible robustness parameter growing with the sample size. Theoretically, we first show that, in the ultra-high dimension setting, PRAM estimators have local estimation consistency at the minimax rate enjoyed by the LS-Lasso. Then we show that PRAM with an appropriate non-convex penalty in fact agrees with the local oracle solution, and thus obtain its oracle property. Computationally, we demonstrate the performances of six PRAM estimators using three types of loss functions for approximation (Huber, Tukey's biweight and Cauchy loss) combined with two types of penalty functions (Lasso and MCP). Our simulation studies and real data analysis demonstrate satisfactory finite sample performances of the PRAM estimator under general irregular settings.

Residual networks (ResNets) have displayed impressive results in pattern recognition and, recently, have garnered considerable theoretical interest due to a perceived link with neural ordinary differential equations (neural ODEs). This link relies on the convergence of network weights to a smooth function as the number of layers increases. We investigate the properties of weights trained by stochastic gradient descent and their scaling with network depth through detailed numerical experiments. We observe the existence of scaling regimes markedly different from those assumed in neural ODE literature. Depending on certain features of the network architecture, such as the smoothness of the activation function, one may obtain an alternative ODE limit, a stochastic differential equation or neither of these. These findings cast doubts on the validity of the neural ODE model as an adequate asymptotic description of deep ResNets and point to an alternative class of differential equations as a better description of the deep network limit.