Liu Liu

Chuang Liu, Yibing Zhan, Baosheng Yu et al.

A pooling operation is essential for effective graph-level representation learning, where the node drop pooling has become one mainstream graph pooling technology. However, current node drop pooling methods usually keep the top-k nodes according to their significance scores, which ignore the graph diversity in terms of the node features and the graph structures, thus resulting in suboptimal graph-level representations. To address the aforementioned issue, we propose a novel plug-and-play score scheme and refer to it as MID, which consists of a \textbf{M}ultidimensional score space with two operations, \textit{i.e.}, fl\textbf{I}pscore and \textbf{D}ropscore. Specifically, the multidimensional score space depicts the significance of nodes through multiple criteria; the flipscore encourages the maintenance of dissimilar node features; and the dropscore forces the model to notice diverse graph structures instead of being stuck in significant local structures. To evaluate the effectiveness of our proposed MID, we perform extensive experiments by applying it to a wide variety of recent node drop pooling methods, including TopKPool, SAGPool, GSAPool, and ASAP. Specifically, the proposed MID can efficiently and consistently achieve about 2.8\% average improvements over the above four methods on seventeen real-world graph classification datasets, including four social datasets (IMDB-BINARY, IMDB-MULTI, REDDIT-BINARY, and COLLAB), and thirteen biochemical datasets (D\&D, PROTEINS, NCI1, MUTAG, PTC-MR, NCI109, ENZYMES, MUTAGENICITY, FRANKENSTEIN, HIV, BBBP, TOXCAST, and TOX21). Code is available at~\url{https://github.com/whuchuang/mid}.

Chengqian Gao, Ke Xu, Liu Liu et al.

A promising paradigm for offline reinforcement learning (RL) is to constrain the learned policy to stay close to the dataset behaviors, known as policy constraint offline RL. However, existing works heavily rely on the purity of the data, exhibiting performance degradation or even catastrophic failure when learning from contaminated datasets containing impure trajectories of diverse levels. e.g., expert level, medium level, etc., while offline contaminated data logs exist commonly in the real world. To mitigate this, we first introduce gradient penalty over the learned value function to tackle the exploding Q-functions. We then relax the closeness constraints towards non-optimal actions with critic weighted constraint relaxation. Experimental results show that the proposed techniques effectively tame the non-optimal trajectories for policy constraint offline RL methods, evaluated on a set of contaminated D4RL Mujoco and Adroit datasets.

Liu Liu, Xuanqing Liu, Cho-Jui Hsieh et al.

Trust-region (TR) and adaptive regularization using cubics (ARC) have proven to have some very appealing theoretical properties for non-convex optimization by concurrently computing function value, gradient, and Hessian matrix to obtain the next search direction and the adjusted parameters. Although stochastic approximations help largely reduce the computational cost, it is challenging to theoretically guarantee the convergence rate. In this paper, we explore a family of stochastic TR and ARC methods that can simultaneously provide inexact computations of the Hessian matrix, gradient, and function values. Our algorithms require much fewer propagations overhead per iteration than TR and ARC. We prove that the iteration complexity to achieve $ε$-approximate second-order optimality is of the same order as the exact computations demonstrated in previous studies. Additionally, the mild conditions on inexactness can be met by leveraging a random sampling technology in the finite-sum minimization problem. Numerical experiments with a non-convex problem support these findings and demonstrate that, with the same or a similar number of iterations, our algorithms require less computational overhead per iteration than current second-order methods.

Kaining Zhang, Junyu Liu, Liu Liu et al.

Quantum machine learning, which involves running machine learning algorithms on quantum devices, may be one of the most significant flagship applications for these devices. Unlike its classical counterparts, the role of data in quantum machine learning has not been fully understood. In this work, we quantify the performances of quantum machine learning in the landscape of quantum data. Provided that the encoding of quantum data is sufficiently random, the performance, we find that the training efficiency and generalization capabilities in quantum machine learning will be exponentially suppressed with the increase in the number of qubits, which we call "the curse of random quantum data". Our findings apply to both the quantum kernel method and the large-width limit of quantum neural networks. Conversely, we highlight that through meticulous design of quantum datasets, it is possible to avoid these curses, thereby achieving efficient convergence and robust generalization. Our conclusions are corroborated by extensive numerical simulations.

Weigang Lu, Yibing Zhan, Binbin Lin et al.

Graph Convolutional Networks (GCNs) suffer from performance degradation when models go deeper. However, earlier works only attributed the performance degeneration to over-smoothing. In this paper, we conduct theoretical and experimental analysis to explore the fundamental causes of performance degradation in deep GCNs: over-smoothing and gradient vanishing have a mutually reinforcing effect that causes the performance to deteriorate more quickly in deep GCNs. On the other hand, existing anti-over-smoothing methods all perform full convolutions up to the model depth. They could not well resist the exponential convergence of over-smoothing due to model depth increasing. In this work, we propose a simple yet effective plug-and-play module, Skipnode, to overcome the performance degradation of deep GCNs. It samples graph nodes in each convolutional layer to skip the convolution operation. In this way, both over-smoothing and gradient vanishing can be effectively suppressed since (1) not all nodes'features propagate through full layers and, (2) the gradient can be directly passed back through ``skipped'' nodes. We provide both theoretical analysis and empirical evaluation to demonstrate the efficacy of Skipnode and its superiority over SOTA baselines.

Liu Liu, Xuanqing Liu, Cho-Jui Hsieh et al.

Trust region and cubic regularization methods have demonstrated good performance in small scale non-convex optimization, showing the ability to escape from saddle points. Each iteration of these methods involves computation of gradient, Hessian and function value in order to obtain the search direction and adjust the radius or cubic regularization parameter. However, exactly computing those quantities are too expensive in large-scale problems such as training deep networks. In this paper, we study a family of stochastic trust region and cubic regularization methods when gradient, Hessian and function values are computed inexactly, and show the iteration complexity to achieve $ε$-approximate second-order optimality is in the same order with previous work for which gradient and function values are computed exactly. The mild conditions on inexactness can be achieved in finite-sum minimization using random sampling. We show the algorithm performs well on training convolutional neural networks compared with previous second-order methods.

Liu Liu, Ji Liu, Cho-Jui Hsieh et al.

In this paper, we consider the convex and non-convex composition problem with the structure $\frac{1}{n}\sum\nolimits_{i = 1}^n {{F_i}( {G( x )} )}$, where $G( x )=\frac{1}{n}\sum\nolimits_{j = 1}^n {{G_j}( x )} $ is the inner function, and $F_i(\cdot)$ is the outer function. We explore the variance reduction based method to solve the composition optimization. Due to the fact that when the number of inner function and outer function are large, it is not reasonable to estimate them directly, thus we apply the stochastically controlled stochastic gradient (SCSG) method to estimate the gradient of the composition function and the value of the inner function. The query complexity of our proposed method for the convex and non-convex problem is equal to or better than the current method for the composition problem. Furthermore, we also present the mini-batch version of the proposed method, which has the improved the query complexity with related to the size of the mini-batch.

Liu Liu, Minhao Cheng, Cho-Jui Hsieh et al.

Derivative-free optimization has become an important technique used in machine learning for optimizing black-box models. To conduct updates without explicitly computing gradient, most current approaches iteratively sample a random search direction from Gaussian distribution and compute the estimated gradient along that direction. However, due to the variance in the search direction, the convergence rates and query complexities of existing methods suffer from a factor of $d$, where $d$ is the problem dimension. In this paper, we introduce a novel Stochastic Zeroth-order method with Variance Reduction under Gaussian smoothing (SZVR-G) and establish the complexity for optimizing non-convex problems. With variance reduction on both sample space and search space, the complexity of our algorithm is sublinear to $d$ and is strictly better than current approaches, in both smooth and non-smooth cases. Moreover, we extend the proposed method to the mini-batch version. Our experimental results demonstrate the superior performance of the proposed method over existing derivative-free optimization techniques. Furthermore, we successfully apply our method to conduct a universal black-box attack to deep neural networks and present some interesting results.

Tianyang Li, Anastasios Kyrillidis, Liu Liu et al.

We present a novel statistical inference framework for convex empirical risk minimization, using approximate stochastic Newton steps. The proposed algorithm is based on the notion of finite differences and allows the approximation of a Hessian-vector product from first-order information. In theory, our method efficiently computes the statistical error covariance in $M$-estimation, both for unregularized convex learning problems and high-dimensional LASSO regression, without using exact second order information, or resampling the entire data set. We also present a stochastic gradient sampling scheme for statistical inference in non-i.i.d. time series analysis, where we sample contiguous blocks of indices. In practice, we demonstrate the effectiveness of our framework on large-scale machine learning problems, that go even beyond convexity: as a highlight, our work can be used to detect certain adversarial attacks on neural networks.

Liu Liu, Ji Liu, Dacheng Tao

This paper explores the non-convex composition optimization in the form including inner and outer finite-sum functions with a large number of component functions. This problem arises in some important applications such as nonlinear embedding and reinforcement learning. Although existing approaches such as stochastic gradient descent (SGD) and stochastic variance reduced gradient (SVRG) descent can be applied to solve this problem, their query complexity tends to be high, especially when the number of inner component functions is large. In this paper, we apply the variance-reduced technique to derive two variance reduced algorithms that significantly improve the query complexity if the number of inner component functions is large. To the best of our knowledge, this is the first work that establishes the query complexity analysis for non-convex stochastic composition. Experiments validate the proposed algorithms and theoretical analysis.

Liu Liu, Ji Liu, Dacheng Tao

We consider the composition optimization with two expected-value functions in the form of $\frac{1}{n}\sum\nolimits_{i = 1}^n F_i(\frac{1}{m}\sum\nolimits_{j = 1}^m G_j(x))+R(x)$, { which formulates many important problems in statistical learning and machine learning such as solving Bellman equations in reinforcement learning and nonlinear embedding}. Full Gradient or classical stochastic gradient descent based optimization algorithms are unsuitable or computationally expensive to solve this problem due to the inner expectation $\frac{1}{m}\sum\nolimits_{j = 1}^m G_j(x)$. We propose a duality-free based stochastic composition method that combines variance reduction methods to address the stochastic composition problem. We apply SVRG and SAGA based methods to estimate the inner function, and duality-free method to estimate the outer function. We prove the linear convergence rate not only for the convex composition problem, but also for the case that the individual outer functions are non-convex while the objective function is strongly-convex. We also provide the results of experiments that show the effectiveness of our proposed methods.