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The latest biological findings observe that the traditional motionless 'lock-and-key' theory is not generally applicable because the receptor and ligand are constantly moving. Nonetheless, remarkable changes in associated atomic sites and binding pose can provide vital information in understanding the process of drug binding. Based on this mechanism, molecular dynamics (MD) simulations were invented as a useful tool for investigating the dynamic properties of a molecular system. However, the computational expenditure limits the growth and application of protein trajectory-related studies, thus hindering the possibility of supervised learning. To tackle this obstacle, we present a novel spatial-temporal pre-training method based on the modified Equivariant Graph Matching Networks (EGMN), dubbed ProtMD, which has two specially designed self-supervised learning tasks: an atom-level prompt-based denoising generative task and a conformation-level snapshot ordering task to seize the flexibility information inside MD trajectories with very fine temporal resolutions. The ProtMD can grant the encoder network the capacity to capture the time-dependent geometric mobility of conformations along MD trajectories. Two downstream tasks are chosen, i.e., the binding affinity prediction and the ligand efficacy prediction, to verify the effectiveness of ProtMD through linear detection and task-specific fine-tuning. We observe a huge improvement from current state-of-the-art methods, with a decrease of 4.3\% in RMSE for the binding affinity problem and an average increase of 13.8\% in AUROC and AUPRC for the ligand efficacy problem. The results demonstrate valuable insight into a strong correlation between the magnitude of conformation's motion in the 3D space (i.e., flexibility) and the strength with which the ligand binds with its receptor.

High-dimensional Partial Differential Equations (PDEs) are a popular mathematical modelling tool, with applications ranging from finance to computational chemistry. However, standard numerical techniques for solving these PDEs are typically affected by the curse of dimensionality. In this work, we tackle this challenge while focusing on stationary diffusion equations defined over a high-dimensional domain with periodic boundary conditions. Inspired by recent progress in sparse function approximation in high dimensions, we propose a new method called compressive Fourier collocation. Combining ideas from compressive sensing and spectral collocation, our method replaces the use of structured collocation grids with Monte Carlo sampling and employs sparse recovery techniques, such as orthogonal matching pursuit and $\ell^1$ minimization, to approximate the Fourier coefficients of the PDE solution. We conduct a rigorous theoretical analysis showing that the approximation error of the proposed method is comparable with the best $s$-term approximation (with respect to the Fourier basis) to the solution. Using the recently introduced framework of random sampling in bounded Riesz systems, our analysis shows that the compressive Fourier collocation method mitigates the curse of dimensionality with respect to the number of collocation points under sufficient conditions on the regularity of the diffusion coefficient. We also present numerical experiments that illustrate the accuracy and stability of the method for the approximation of sparse and compressible solutions.

Landscape-aware algorithm selection approaches have so far mostly been relying on landscape feature extraction as a preprocessing step, independent of the execution of optimization algorithms in the portfolio. This introduces a significant overhead in computational cost for many practical applications, as features are extracted and computed via sampling and evaluating the problem instance at hand, similarly to what the optimization algorithm would perform anyway within its search trajectory. As suggested in Jankovic et al. (EvoAPPs 2021), trajectory-based algorithm selection circumvents the problem of costly feature extraction by computing landscape features from points that a solver sampled and evaluated during the optimization process. Features computed in this manner are used to train algorithm performance regression models, upon which a per-run algorithm selector is then built. In this work, we apply the trajectory-based approach onto a portfolio of five algorithms. We study the quality and accuracy of performance regression and algorithm selection models in the scenario of predicting different algorithm performances after a fixed budget of function evaluations. We rely on landscape features of the problem instance computed using one portion of the aforementioned budget of the same function evaluations. Moreover, we consider the possibility of switching between the solvers once, which requires them to be warm-started, i.e. when we switch, the second solver continues the optimization process already being initialized appropriately by making use of the information collected by the first solver. In this new context, we show promising performance of the trajectory-based per-run algorithm selection with warm-starting.

We consider a linear stochastic bandit problem involving $M$ agents that can collaborate via a central server to minimize regret. A fraction $\alpha$ of these agents are adversarial and can act arbitrarily, leading to the following tension: while collaboration can potentially reduce regret, it can also disrupt the process of learning due to adversaries. In this work, we provide a fundamental understanding of this tension by designing new algorithms that balance the exploration-exploitation trade-off via carefully constructed robust confidence intervals. We also complement our algorithms with tight analyses. First, we develop a robust collaborative phased elimination algorithm that achieves $\tilde{O}\left(\alpha+ 1/\sqrt{M}\right) \sqrt{dT}$ regret for each good agent; here, $d$ is the model-dimension and $T$ is the horizon. For small $\alpha$, our result thus reveals a clear benefit of collaboration despite adversaries. Using an information-theoretic argument, we then prove a matching lower bound, thereby providing the first set of tight, near-optimal regret bounds for collaborative linear bandits with adversaries. Furthermore, by leveraging recent advances in high-dimensional robust statistics, we significantly extend our algorithmic ideas and results to (i) the generalized linear bandit model that allows for non-linear observation maps; and (ii) the contextual bandit setting that allows for time-varying feature vectors.

Multi-scenario learning (MSL) enables a service provider to cater for users' fine-grained demands by separating services for different user sectors, e.g., by user's geographical region. Under each scenario there is a need to optimize multiple task-specific targets e.g., click through rate and conversion rate, known as multi-task learning (MTL). Recent solutions for MSL and MTL are mostly based on the multi-gate mixture-of-experts (MMoE) architecture. MMoE structure is typically static and its design requires domain-specific knowledge, making it less effective in handling both MSL and MTL. In this paper, we propose a novel Automatic Expert Selection framework for Multi-scenario and Multi-task search, named AESM^{2}. AESM^{2} integrates both MSL and MTL into a unified framework with an automatic structure learning. Specifically, AESM^{2} stacks multi-task layers over multi-scenario layers. This hierarchical design enables us to flexibly establish intrinsic connections between different scenarios, and at the same time also supports high-level feature extraction for different tasks. At each multi-scenario/multi-task layer, a novel expert selection algorithm is proposed to automatically identify scenario-/task-specific and shared experts for each input. Experiments over two real-world large-scale datasets demonstrate the effectiveness of AESM^{2} over a battery of strong baselines. Online A/B test also shows substantial performance gain on multiple metrics. Currently, AESM^{2} has been deployed online for serving major traffic.

While adversarial training and its variants have shown to be the most effective algorithms to defend against adversarial attacks, their extremely slow training process makes it hard to scale to large datasets like ImageNet. The key idea of recent works to accelerate adversarial training is to substitute multi-step attacks (e.g., PGD) with single-step attacks (e.g., FGSM). However, these single-step methods suffer from catastrophic overfitting, where the accuracy against PGD attack suddenly drops to nearly 0% during training, destroying the robustness of the networks. In this work, we study the phenomenon from the perspective of training instances. We show that catastrophic overfitting is instance-dependent and fitting instances with larger gradient norm is more likely to cause catastrophic overfitting. Based on our findings, we propose a simple but effective method, Adversarial Training with Adaptive Step size (ATAS). ATAS learns an instancewise adaptive step size that is inversely proportional to its gradient norm. The theoretical analysis shows that ATAS converges faster than the commonly adopted non-adaptive counterparts. Empirically, ATAS consistently mitigates catastrophic overfitting and achieves higher robust accuracy on CIFAR10, CIFAR100 and ImageNet when evaluated on various adversarial budgets.

Recent years have witnessed significant advances in technologies and services in modern network applications, including smart grid management, wireless communication, cybersecurity as well as multi-agent autonomous systems. Considering the heterogeneous nature of networked entities, emerging network applications call for game-theoretic models and learning-based approaches in order to create distributed network intelligence that responds to uncertainties and disruptions in a dynamic or an adversarial environment. This paper articulates the confluence of networks, games and learning, which establishes a theoretical underpinning for understanding multi-agent decision-making over networks. We provide an selective overview of game-theoretic learning algorithms within the framework of stochastic approximation theory, and associated applications in some representative contexts of modern network systems, such as the next generation wireless communication networks, the smart grid and distributed machine learning. In addition to existing research works on game-theoretic learning over networks, we highlight several new angles and research endeavors on learning in games that are related to recent developments in artificial intelligence. Some of the new angles extrapolate from our own research interests. The overall objective of the paper is to provide the reader a clear picture of the strengths and challenges of adopting game-theoretic learning methods within the context of network systems, and further to identify fruitful future research directions on both theoretical and applied studies.

While existing work in robust deep learning has focused on small pixel-level $\ell_p$ norm-based perturbations, this may not account for perturbations encountered in several real world settings. In many such cases although test data might not be available, broad specifications about the types of perturbations (such as an unknown degree of rotation) may be known. We consider a setup where robustness is expected over an unseen test domain that is not i.i.d. but deviates from the training domain. While this deviation may not be exactly known, its broad characterization is specified a priori, in terms of attributes. We propose an adversarial training approach which learns to generate new samples so as to maximize exposure of the classifier to the attributes-space, without having access to the data from the test domain. Our adversarial training solves a min-max optimization problem, with the inner maximization generating adversarial perturbations, and the outer minimization finding model parameters by optimizing the loss on adversarial perturbations generated from the inner maximization. We demonstrate the applicability of our approach on three types of naturally occurring perturbations -- object-related shifts, geometric transformations, and common image corruptions. Our approach enables deep neural networks to be robust against a wide range of naturally occurring perturbations. We demonstrate the usefulness of the proposed approach by showing the robustness gains of deep neural networks trained using our adversarial training on MNIST, CIFAR-10, and a new variant of the CLEVR dataset.

Knowledge graph embedding, which aims to represent entities and relations as low dimensional vectors (or matrices, tensors, etc.), has been shown to be a powerful technique for predicting missing links in knowledge graphs. Existing knowledge graph embedding models mainly focus on modeling relation patterns such as symmetry/antisymmetry, inversion, and composition. However, many existing approaches fail to model semantic hierarchies, which are common in real-world applications. To address this challenge, we propose a novel knowledge graph embedding model---namely, Hierarchy-Aware Knowledge Graph Embedding (HAKE)---which maps entities into the polar coordinate system. HAKE is inspired by the fact that concentric circles in the polar coordinate system can naturally reflect the hierarchy. Specifically, the radial coordinate aims to model entities at different levels of the hierarchy, and entities with smaller radii are expected to be at higher levels; the angular coordinate aims to distinguish entities at the same level of the hierarchy, and these entities are expected to have roughly the same radii but different angles. Experiments demonstrate that HAKE can effectively model the semantic hierarchies in knowledge graphs, and significantly outperforms existing state-of-the-art methods on benchmark datasets for the link prediction task.

We propose a new method for event extraction (EE) task based on an imitation learning framework, specifically, inverse reinforcement learning (IRL) via generative adversarial network (GAN). The GAN estimates proper rewards according to the difference between the actions committed by the expert (or ground truth) and the agent among complicated states in the environment. EE task benefits from these dynamic rewards because instances and labels yield to various extents of difficulty and the gains are expected to be diverse -- e.g., an ambiguous but correctly detected trigger or argument should receive high gains -- while the traditional RL models usually neglect such differences and pay equal attention on all instances. Moreover, our experiments also demonstrate that the proposed framework outperforms state-of-the-art methods, without explicit feature engineering.