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Diffusion generative models have emerged as a powerful framework for addressing problems in structural biology and structure-based drug design. These models operate directly on 3D molecular structures. Due to the unfavorable scaling of graph neural networks (GNNs) with graph size as well as the relatively slow inference speeds inherent to diffusion models, many existing molecular diffusion models rely on coarse-grained representations of protein structure to make training and inference feasible. However, such coarse-grained representations discard essential information for modeling molecular interactions and impair the quality of generated structures. In this work, we present a novel GNN-based architecture for learning latent representations of molecular structure. When trained end-to-end with a diffusion model for de novo ligand design, our model achieves comparable performance to one with an all-atom protein representation while exhibiting a 3-fold reduction in inference time.

The functional linear model is an important extension of the classical regression model allowing for scalar responses to be modeled as functions of stochastic processes. Yet, despite the usefulness and popularity of the functional linear model in recent years, most treatments, theoretical and practical alike, suffer either from (i) lack of resistance towards the many types of anomalies one may encounter with functional data or (ii) biases resulting from the use of discretely sampled functional data instead of completely observed data. To address these deficiencies, this paper introduces and studies the first class of robust functional regression estimators for partially observed functional data. The proposed broad class of estimators is based on thin-plate splines with a novel computationally efficient quadratic penalty, is easily implementable and enjoys good theoretical properties under weak assumptions. We show that, in the incomplete data setting, both the sample size and discretization error of the processes determine the asymptotic rate of convergence of functional regression estimators and the latter cannot be ignored. These theoretical properties remain valid even with multi-dimensional random fields acting as predictors and random smoothing parameters. The effectiveness of the proposed class of estimators in practice is demonstrated by means of a simulation study and a real-data example.

This manuscript presents an advanced framework for Bayesian learning by incorporating action and state-dependent signal variances into decision-making models. This framework is pivotal in understanding complex data-feedback loops and decision-making processes in various economic systems. Through a series of examples, we demonstrate the versatility of this approach in different contexts, ranging from simple Bayesian updating in stable environments to complex models involving social learning and state-dependent uncertainties. The paper uniquely contributes to the understanding of the nuanced interplay between data, actions, outcomes, and the inherent uncertainty in economic models.

Existing recommender systems extract the user preference based on learning the correlation in data, such as behavioral correlation in collaborative filtering, feature-feature, or feature-behavior correlation in click-through rate prediction. However, regretfully, the real world is driven by causality rather than correlation, and correlation does not imply causation. For example, the recommender systems can recommend a battery charger to a user after buying a phone, in which the latter can serve as the cause of the former, and such a causal relation cannot be reversed. Recently, to address it, researchers in recommender systems have begun to utilize causal inference to extract causality, enhancing the recommender system. In this survey, we comprehensively review the literature on causal inference-based recommendation. At first, we present the fundamental concepts of both recommendation and causal inference as the basis of later content. We raise the typical issues that the non-causality recommendation is faced. Afterward, we comprehensively review the existing work of causal inference-based recommendation, based on a taxonomy of what kind of problem causal inference addresses. Last, we discuss the open problems in this important research area, along with interesting future works.

Autonomic computing investigates how systems can achieve (user) specified control outcomes on their own, without the intervention of a human operator. Autonomic computing fundamentals have been substantially influenced by those of control theory for closed and open-loop systems. In practice, complex systems may exhibit a number of concurrent and inter-dependent control loops. Despite research into autonomic models for managing computer resources, ranging from individual resources (e.g., web servers) to a resource ensemble (e.g., multiple resources within a data center), research into integrating Artificial Intelligence (AI) and Machine Learning (ML) to improve resource autonomy and performance at scale continues to be a fundamental challenge. The integration of AI/ML to achieve such autonomic and self-management of systems can be achieved at different levels of granularity, from full to human-in-the-loop automation. In this article, leading academics, researchers, practitioners, engineers, and scientists in the fields of cloud computing, AI/ML, and quantum computing join to discuss current research and potential future directions for these fields. Further, we discuss challenges and opportunities for leveraging AI and ML in next generation computing for emerging computing paradigms, including cloud, fog, edge, serverless and quantum computing environments.

Video instance segmentation (VIS) is the task that requires simultaneously classifying, segmenting and tracking object instances of interest in video. Recent methods typically develop sophisticated pipelines to tackle this task. Here, we propose a new video instance segmentation framework built upon Transformers, termed VisTR, which views the VIS task as a direct end-to-end parallel sequence decoding/prediction problem. Given a video clip consisting of multiple image frames as input, VisTR outputs the sequence of masks for each instance in the video in order directly. At the core is a new, effective instance sequence matching and segmentation strategy, which supervises and segments instances at the sequence level as a whole. VisTR frames the instance segmentation and tracking in the same perspective of similarity learning, thus considerably simplifying the overall pipeline and is significantly different from existing approaches. Without bells and whistles, VisTR achieves the highest speed among all existing VIS models, and achieves the best result among methods using single model on the YouTube-VIS dataset. For the first time, we demonstrate a much simpler and faster video instance segmentation framework built upon Transformers, achieving competitive accuracy. We hope that VisTR can motivate future research for more video understanding tasks.

Federated learning is a new distributed machine learning framework, where a bunch of heterogeneous clients collaboratively train a model without sharing training data. In this work, we consider a practical and ubiquitous issue in federated learning: intermittent client availability, where the set of eligible clients may change during the training process. Such an intermittent client availability model would significantly deteriorate the performance of the classical Federated Averaging algorithm (FedAvg for short). We propose a simple distributed non-convex optimization algorithm, called Federated Latest Averaging (FedLaAvg for short), which leverages the latest gradients of all clients, even when the clients are not available, to jointly update the global model in each iteration. Our theoretical analysis shows that FedLaAvg attains the convergence rate of $O(1/(N^{1/4} T^{1/2}))$, achieving a sublinear speedup with respect to the total number of clients. We implement and evaluate FedLaAvg with the CIFAR-10 dataset. The evaluation results demonstrate that FedLaAvg indeed reaches a sublinear speedup and achieves 4.23% higher test accuracy than FedAvg.

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.

We study how to generate captions that are not only accurate in describing an image but also discriminative across different images. The problem is both fundamental and interesting, as most machine-generated captions, despite phenomenal research progresses in the past several years, are expressed in a very monotonic and featureless format. While such captions are normally accurate, they often lack important characteristics in human languages - distinctiveness for each caption and diversity for different images. To address this problem, we propose a novel conditional generative adversarial network for generating diverse captions across images. Instead of estimating the quality of a caption solely on one image, the proposed comparative adversarial learning framework better assesses the quality of captions by comparing a set of captions within the image-caption joint space. By contrasting with human-written captions and image-mismatched captions, the caption generator effectively exploits the inherent characteristics of human languages, and generates more discriminative captions. We show that our proposed network is capable of producing accurate and diverse captions across images.

Dynamic programming (DP) solves a variety of structured combinatorial problems by iteratively breaking them down into smaller subproblems. In spite of their versatility, DP algorithms are usually non-differentiable, which hampers their use as a layer in neural networks trained by backpropagation. To address this issue, we propose to smooth the max operator in the dynamic programming recursion, using a strongly convex regularizer. This allows to relax both the optimal value and solution of the original combinatorial problem, and turns a broad class of DP algorithms into differentiable operators. Theoretically, we provide a new probabilistic perspective on backpropagating through these DP operators, and relate them to inference in graphical models. We derive two particular instantiations of our framework, a smoothed Viterbi algorithm for sequence prediction and a smoothed DTW algorithm for time-series alignment. We showcase these instantiations on two structured prediction tasks and on structured and sparse attention for neural machine translation.