Coulomb interaction, following an inverse-square force-law, quantifies the amount of force between two stationary and electrically charged particles. The long-range nature of Coulomb interactions poses a major challenge to molecular dynamics simulations which are major tools for problems at the nano-/micro- scale. Various algorithms are developed to calculate the pairwise Coulomb interactions to a linear scaling but the poor scalability limits the size of simulated systems. Here, we conduct an efficient molecular dynamics algorithm with the random batch Ewald method on all-atom systems where the complete Fourier components in the Coulomb interaction are replaced by randomly selected mini-batches. By simulating the $N$-body systems up to 100 million particles using $10$ thousand CPU cores, we show that this algorithm furnishes $O(N)$ complexity, almost perfect scalability and an order of magnitude faster computational speed when compared to the existing state-of-the-art algorithms. Further examinations of our algorithm on distinct systems, including pure water, micro-phase-separated electrolyte and protein solution demonstrate that the spatiotemporal information on all time and length scales investigated and thermodynamic quantities derived from our algorithm are in perfect agreement with those obtained from the existing algorithms. Therefore, our algorithm provides a breakthrough solution on scalability of computing the Coulomb interaction. It is particularly useful and cost-effective to simulate ultra-large systems, which was either impossible or very costing to conduct using existing algorithms, thus would benefit the broad community of sciences.
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Graph convolution networks (GCN) are increasingly popular in many applications, yet remain notoriously hard to train over large graph datasets. They need to compute node representations recursively from their neighbors. Current GCN training algorithms suffer from either high computational costs that grow exponentially with the number of layers, or high memory usage for loading the entire graph and node embeddings. In this paper, we propose a novel efficient layer-wise training framework for GCN (L-GCN), that disentangles feature aggregation and feature transformation during training, hence greatly reducing time and memory complexities. We present theoretical analysis for L-GCN under the graph isomorphism framework, that L-GCN leads to as powerful GCNs as the more costly conventional training algorithm does, under mild conditions. We further propose L^2-GCN, which learns a controller for each layer that can automatically adjust the training epochs per layer in L-GCN. Experiments show that L-GCN is faster than state-of-the-arts by at least an order of magnitude, with a consistent of memory usage not dependent on dataset size, while maintaining comparable prediction performance. With the learned controller, L^2-GCN can further cut the training time in half. Our codes are available at //github.com/Shen-Lab/L2-GCN.
Graph convolutional network (GCN) has been successfully applied to many graph-based applications; however, training a large-scale GCN remains challenging. Current SGD-based algorithms suffer from either a high computational cost that exponentially grows with number of GCN layers, or a large space requirement for keeping the entire graph and the embedding of each node in memory. In this paper, we propose Cluster-GCN, a novel GCN algorithm that is suitable for SGD-based training by exploiting the graph clustering structure. Cluster-GCN works as the following: at each step, it samples a block of nodes that associate with a dense subgraph identified by a graph clustering algorithm, and restricts the neighborhood search within this subgraph. This simple but effective strategy leads to significantly improved memory and computational efficiency while being able to achieve comparable test accuracy with previous algorithms. To test the scalability of our algorithm, we create a new Amazon2M data with 2 million nodes and 61 million edges which is more than 5 times larger than the previous largest publicly available dataset (Reddit). For training a 3-layer GCN on this data, Cluster-GCN is faster than the previous state-of-the-art VR-GCN (1523 seconds vs 1961 seconds) and using much less memory (2.2GB vs 11.2GB). Furthermore, for training 4 layer GCN on this data, our algorithm can finish in around 36 minutes while all the existing GCN training algorithms fail to train due to the out-of-memory issue. Furthermore, Cluster-GCN allows us to train much deeper GCN without much time and memory overhead, which leads to improved prediction accuracy---using a 5-layer Cluster-GCN, we achieve state-of-the-art test F1 score 99.36 on the PPI dataset, while the previous best result was 98.71 by [16].
The eigendeomposition of nearest-neighbor (NN) graph Laplacian matrices is the main computational bottleneck in spectral clustering. In this work, we introduce a highly-scalable, spectrum-preserving graph sparsification algorithm that enables to build ultra-sparse NN (u-NN) graphs with guaranteed preservation of the original graph spectrums, such as the first few eigenvectors of the original graph Laplacian. Our approach can immediately lead to scalable spectral clustering of large data networks without sacrificing solution quality. The proposed method starts from constructing low-stretch spanning trees (LSSTs) from the original graphs, which is followed by iteratively recovering small portions of "spectrally critical" off-tree edges to the LSSTs by leveraging a spectral off-tree embedding scheme. To determine the suitable amount of off-tree edges to be recovered to the LSSTs, an eigenvalue stability checking scheme is proposed, which enables to robustly preserve the first few Laplacian eigenvectors within the sparsified graph. Additionally, an incremental graph densification scheme is proposed for identifying extra edges that have been missing in the original NN graphs but can still play important roles in spectral clustering tasks. Our experimental results for a variety of well-known data sets show that the proposed method can dramatically reduce the complexity of NN graphs, leading to significant speedups in spectral clustering.
Reinforcement learning algorithms rely on carefully engineering environment rewards that are extrinsic to the agent. However, annotating each environment with hand-designed, dense rewards is not scalable, motivating the need for developing reward functions that are intrinsic to the agent. Curiosity is a type of intrinsic reward function which uses prediction error as reward signal. In this paper: (a) We perform the first large-scale study of purely curiosity-driven learning, i.e. without any extrinsic rewards, across 54 standard benchmark environments, including the Atari game suite. Our results show surprisingly good performance, and a high degree of alignment between the intrinsic curiosity objective and the hand-designed extrinsic rewards of many game environments. (b) We investigate the effect of using different feature spaces for computing prediction error and show that random features are sufficient for many popular RL game benchmarks, but learned features appear to generalize better (e.g. to novel game levels in Super Mario Bros.). (c) We demonstrate limitations of the prediction-based rewards in stochastic setups. Game-play videos and code are at //pathak22.github.io/large-scale-curiosity/
This paper addresses the problem of formally verifying desirable properties of neural networks, i.e., obtaining provable guarantees that neural networks satisfy specifications relating their inputs and outputs (robustness to bounded norm adversarial perturbations, for example). Most previous work on this topic was limited in its applicability by the size of the network, network architecture and the complexity of properties to be verified. In contrast, our framework applies to a general class of activation functions and specifications on neural network inputs and outputs. We formulate verification as an optimization problem (seeking to find the largest violation of the specification) and solve a Lagrangian relaxation of the optimization problem to obtain an upper bound on the worst case violation of the specification being verified. Our approach is anytime i.e. it can be stopped at any time and a valid bound on the maximum violation can be obtained. We develop specialized verification algorithms with provable tightness guarantees under special assumptions and demonstrate the practical significance of our general verification approach on a variety of verification tasks.
Network embedding has attracted considerable research attention recently. However, the existing methods are incapable of handling billion-scale networks, because they are computationally expensive and, at the same time, difficult to be accelerated by distributed computing schemes. To address these problems, we propose RandNE, a novel and simple billion-scale network embedding method. Specifically, we propose a Gaussian random projection approach to map the network into a low-dimensional embedding space while preserving the high-order proximities between nodes. To reduce the time complexity, we design an iterative projection procedure to avoid the explicit calculation of the high-order proximities. Theoretical analysis shows that our method is extremely efficient, and friendly to distributed computing schemes without any communication cost in the calculation. We demonstrate the efficacy of RandNE over state-of-the-art methods in network reconstruction and link prediction tasks on multiple datasets with different scales, ranging from thousands to billions of nodes and edges.
Adding attributes for nodes to network embedding helps to improve the ability of the learned joint representation to depict features from topology and attributes simultaneously. Recent research on the joint embedding has exhibited a promising performance on a variety of tasks by jointly embedding the two spaces. However, due to the indispensable requirement of globality based information, present approaches contain a flaw of in-scalability. Here we propose \emph{SANE}, a scalable attribute-aware network embedding algorithm with locality, to learn the joint representation from topology and attributes. By enforcing the alignment of a local linear relationship between each node and its K-nearest neighbors in topology and attribute space, the joint embedding representations are more informative comparing with a single representation from topology or attributes alone. And we argue that the locality in \emph{SANE} is the key to learning the joint representation at scale. By using several real-world networks from diverse domains, We demonstrate the efficacy of \emph{SANE} in performance and scalability aspect. Overall, for performance on label classification, SANE successfully reaches up to the highest F1-score on most datasets, and even closer to the baseline method that needs label information as extra inputs, compared with other state-of-the-art joint representation algorithms. What's more, \emph{SANE} has an up to 71.4\% performance gain compared with the single topology-based algorithm. For scalability, we have demonstrated the linearly time complexity of \emph{SANE}. In addition, we intuitively observe that when the network size scales to 100,000 nodes, the "learning joint embedding" step of \emph{SANE} only takes $\approx10$ seconds.
Adding attributes for nodes to network embedding helps to improve the ability of the learned joint representation to depict features from topology and attributes simultaneously. Recent research on the joint embedding has exhibited a promising performance on a variety of tasks by jointly embedding the two spaces. However, due to the indispensable requirement of globality based information, present approaches contain a flaw of in-scalability. Here we propose \emph{SANE}, a scalable attribute-aware network embedding algorithm with locality, to learn the joint representation from topology and attributes. By enforcing the alignment of a local linear relationship between each node and its K-nearest neighbors in topology and attribute space, the joint embedding representations are more informative comparing with a single representation from topology or attributes alone. And we argue that the locality in \emph{SANE} is the key to learning the joint representation at scale. By using several real-world networks from diverse domains, We demonstrate the efficacy of \emph{SANE} in performance and scalability aspect. Overall, for performance on label classification, SANE successfully reaches up to the highest F1-score on most datasets, and even closer to the baseline method that needs label information as extra inputs, compared with other state-of-the-art joint representation algorithms. What's more, \emph{SANE} has an up to 71.4\% performance gain compared with the single topology-based algorithm. For scalability, we have demonstrated the linearly time complexity of \emph{SANE}. In addition, we intuitively observe that when the network size scales to 100,000 nodes, the "learning joint embedding" step of \emph{SANE} only takes $\approx10$ seconds.
We consider the task of learning the parameters of a {\em single} component of a mixture model, for the case when we are given {\em side information} about that component, we call this the "search problem" in mixture models. We would like to solve this with computational and sample complexity lower than solving the overall original problem, where one learns parameters of all components. Our main contributions are the development of a simple but general model for the notion of side information, and a corresponding simple matrix-based algorithm for solving the search problem in this general setting. We then specialize this model and algorithm to four common scenarios: Gaussian mixture models, LDA topic models, subspace clustering, and mixed linear regression. For each one of these we show that if (and only if) the side information is informative, we obtain parameter estimates with greater accuracy, and also improved computation complexity than existing moment based mixture model algorithms (e.g. tensor methods). We also illustrate several natural ways one can obtain such side information, for specific problem instances. Our experiments on real data sets (NY Times, Yelp, BSDS500) further demonstrate the practicality of our algorithms showing significant improvement in runtime and accuracy.
In this paper, we study the optimal convergence rate for distributed convex optimization problems in networks. We model the communication restrictions imposed by the network as a set of affine constraints and provide optimal complexity bounds for four different setups, namely: the function $F(\xb) \triangleq \sum_{i=1}^{m}f_i(\xb)$ is strongly convex and smooth, either strongly convex or smooth or just convex. Our results show that Nesterov's accelerated gradient descent on the dual problem can be executed in a distributed manner and obtains the same optimal rates as in the centralized version of the problem (up to constant or logarithmic factors) with an additional cost related to the spectral gap of the interaction matrix. Finally, we discuss some extensions to the proposed setup such as proximal friendly functions, time-varying graphs, improvement of the condition numbers.
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