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.

Many modern machine learning models are trained to achieve zero or near-zero training error in order to obtain near-optimal (but non-zero) test error. This phenomenon of strong generalization performance for ``overfitted'' / interpolated classifiers appears to be ubiquitous in high-dimensional data, having been observed in deep networks, kernel machines, boosting and random forests. Their performance is consistently robust even when the data contain large amounts of label noise. Very little theory is available to explain these observations. The vast majority of theoretical analyses of generalization allows for interpolation only when there is little or no label noise. This paper takes a step toward a theoretical foundation for interpolated classifiers by analyzing local interpolating schemes, including geometric simplicial interpolation algorithm and singularly weighted $k$-nearest neighbor schemes. Consistency or near-consistency is proved for these schemes in classification and regression problems.

Can evolving networks be inferred and modeled without directly observing their nodes and edges? In many applications, the edges of a dynamic network might not be observed, but one can observe the dynamics of stochastic cascading processes (e.g., information diffusion, virus propagation) occurring over the unobserved network. While there have been efforts to infer networks based on such data, providing a generative probabilistic model that is able to identify the underlying time-varying network remains an open question. Here we consider the problem of inferring generative dynamic network models based on network cascade diffusion data. We propose a novel framework for providing a non-parametric dynamic network model---based on a mixture of coupled hierarchical Dirichlet processes---based on data capturing cascade node infection times. Our approach allows us to infer the evolving community structure in networks and to obtain an explicit predictive distribution over the edges of the underlying network---including those that were not involved in transmission of any cascade, or are likely to appear in the future. We show the effectiveness of our approach using extensive experiments on synthetic as well as real-world networks.

Ridge leverage scores provide a balance between low-rank approximation and regularization, and are ubiquitous in randomized linear algebra and machine learning. Deterministic algorithms are also of interest in the moderately big data regime, because deterministic algorithms provide interpretability to the practitioner by having no failure probability and always returning the same results. We provide provable guarantees for deterministic column sampling using ridge leverage scores. The matrix sketch returned by our algorithm is a column subset of the original matrix, yielding additional interpretability. Like the randomized counterparts, the deterministic algorithm provides $(1+\epsilon)$ error column subset selection, $(1+\epsilon)$ error projection-cost preservation, and an additive-multiplicative spectral bound.

Learning long-term dependencies in extended temporal sequences requires credit assignment to events far back in the past. The most common method for training recurrent neural networks, back-propagation through time (BPTT), requires credit information to be propagated backwards through every single step of the forward computation, potentially over thousands or millions of time steps. This becomes computationally expensive or even infeasible when used with long sequences. Importantly, biological brains are unlikely to perform such detailed reverse replay over very long sequences of internal states (consider days, months, or years.) However, humans are often reminded of past memories or mental states which are associated with the current mental state. We consider the hypothesis that such memory associations between past and present could be used for credit assignment through arbitrarily long sequences, propagating the credit assigned to the current state to the associated past state. Based on this principle, we study a novel algorithm which only back-propagates through a few of these temporal skip connections, realized by a learned attention mechanism that associates current states with relevant past states. We demonstrate in experiments that our method matches or outperforms regular BPTT and truncated BPTT in tasks involving particularly long-term dependencies, but without requiring the biologically implausible backward replay through the whole history of states. Additionally, we demonstrate that the proposed method transfers to longer sequences significantly better than LSTMs trained with BPTT and LSTMs trained with full self-attention.

Learning to capture long-range relations is fundamental to image/video recognition. Existing CNN models generally rely on increasing depth to model such relations which is highly inefficient. In this work, we propose the "double attention block", a novel component that aggregates and propagates informative global features from the entire spatio-temporal space of input images/videos, enabling subsequent convolution layers to access features from the entire space efficiently. The component is designed with a double attention mechanism in two steps, where the first step gathers features from the entire space into a compact set through second-order attention pooling and the second step adaptively selects and distributes features to each location via another attention. The proposed double attention block is easy to adopt and can be plugged into existing deep neural networks conveniently. We conduct extensive ablation studies and experiments on both image and video recognition tasks for evaluating its performance. On the image recognition task, a ResNet-50 equipped with our double attention blocks outperforms a much larger ResNet-152 architecture on ImageNet-1k dataset with over 40% less the number of parameters and less FLOPs. On the action recognition task, our proposed model achieves the state-of-the-art results on the Kinetics and UCF-101 datasets with significantly higher efficiency than recent works.

Symmetric determinantal point processes (DPP) are a class of probabilistic models that encode the random selection of items that have a repulsive behavior. They have attracted a lot of attention in machine learning, where returning diverse sets of items is sought for. Sampling and learning these symmetric DPP's is pretty well understood. In this work, we consider a new class of DPP's, which we call signed DPP's, where we break the symmetry and allow attractive behaviors. We set the ground for learning signed DPP's through a method of moments, by solving the so called principal assignment problem for a class of matrices $K$ that satisfy $K_{i,j}=\pm K_{j,i}$, $i\neq j$, in polynomial time.

Due to the inherent model uncertainty, learning to infer Bayesian posterior from a few-shot dataset is an important step towards robust meta-learning. In this paper, we propose a novel Bayesian model-agnostic meta-learning method. The proposed method combines efficient gradient-based meta-learning with nonparametric variational inference in a principled probabilistic framework. Unlike previous methods, during fast adaptation, the method is capable of learning complex uncertainty structure beyond a simple Gaussian approximation, and during meta-update, a novel Bayesian mechanism prevents meta-level overfitting. Remaining a gradient-based method, it is also the first Bayesian model-agnostic meta-learning method applicable to various tasks including reinforcement learning. Experiment results show the accuracy and robustness of the proposed method in sinusoidal regression, image classification, active learning, and reinforcement learning.

Although the recent progress is substantial, deep learning methods can be vulnerable to the maliciously generated adversarial examples. In this paper, we present a novel training procedure and a thresholding test strategy, towards robust detection of adversarial examples. In training, we propose to minimize the reverse cross-entropy (RCE), which encourages a deep network to learn latent representations that better distinguish adversarial examples from normal ones. In testing, we propose to use a thresholding strategy as the detector to filter out adversarial examples for reliable predictions. Our method is simple to implement using standard algorithms, with little extra training cost compared to the common cross-entropy minimization. We apply our method to defend various attacking methods on the widely used MNIST and CIFAR-10 datasets, and achieve significant improvements on robust predictions under all the threat models in the adversarial setting.

In this work, we present new theoretical results on convolutional generative neural networks, in particular their invertibility (i.e., the recovery of input latent code given the network output). The study of network inversion problem is motivated by image inpainting and the mode collapse problem in training GAN. Network inversion is highly non-convex, and thus is typically computationally intractable and without optimality guarantees. However, we rigorously prove that, under some mild technical assumptions, the input of a two-layer convolutional generative network can be deduced from the network output efficiently using simple gradient descent. This new theoretical finding implies that the mapping from the low-dimensional latent space to the high-dimensional image space is bijective (i.e., one-to-one). In addition, the same conclusion holds even when the network output is only partially observed (i.e., with missing pixels). Our theorems hold for 2-layer convolutional generative network with ReLU as the activation function, but we demonstrate empirically that the same conclusion extends to multi-layer networks and networks with other activation functions, including the leaky ReLU, sigmoid and tanh.