Autoencoders, which consist of an encoder and a decoder, are widely used in machine learning for dimension reduction of high-dimensional data. The encoder embeds the input data manifold into a lower-dimensional latent space, while the decoder represents the inverse map, providing a parametrization of the data manifold by the manifold in latent space. A good regularity and structure of the embedded manifold may substantially simplify further data processing tasks such as cluster analysis or data interpolation. We propose and analyze a novel regularization for learning the encoder component of an autoencoder: a loss functional that prefers isometric, extrinsically flat embeddings and allows to train the encoder on its own. To perform the training it is assumed that for pairs of nearby points on the input manifold their local Riemannian distance and their local Riemannian average can be evaluated. The loss functional is computed via Monte Carlo integration with different sampling strategies for pairs of points on the input manifold. Our main theorem identifies a geometric loss functional of the embedding map as the $\Gamma$-limit of the sampling-dependent loss functionals. Numerical tests, using image data that encodes different explicitly given data manifolds, show that smooth manifold embeddings into latent space are obtained. Due to the promotion of extrinsic flatness, these embeddings are regular enough such that interpolation between not too distant points on the manifold is well approximated by linear interpolation in latent space as one possible postprocessing.

Artificial intelligence has deeply revolutionized the field of medicinal chemistry with many impressive applications, but the success of these applications requires a massive amount of training samples with high-quality annotations, which seriously limits the wide usage of data-driven methods. In this paper, we focus on the reaction yield prediction problem, which assists chemists in selecting high-yield reactions in a new chemical space only with a few experimental trials. To attack this challenge, we first put forth MetaRF, an attention-based differentiable random forest model specially designed for the few-shot yield prediction, where the attention weight of a random forest is automatically optimized by the meta-learning framework and can be quickly adapted to predict the performance of new reagents while given a few additional samples. To improve the few-shot learning performance, we further introduce a dimension-reduction based sampling method to determine valuable samples to be experimentally tested and then learned. Our methodology is evaluated on three different datasets and acquires satisfactory performance on few-shot prediction. In high-throughput experimentation (HTE) datasets, the average yield of our methodology's top 10 high-yield reactions is relatively close to the results of ideal yield selection.

To better exploit search logs and model users' behavior patterns, numerous click models are proposed to extract users' implicit interaction feedback. Most traditional click models are based on the probabilistic graphical model (PGM) framework, which requires manually designed dependencies and may oversimplify user behaviors. Recently, methods based on neural networks are proposed to improve the prediction accuracy of user behaviors by enhancing the expressive ability and allowing flexible dependencies. However, they still suffer from the data sparsity and cold-start problems. In this paper, we propose a novel graph-enhanced click model (GraphCM) for web search. Firstly, we regard each query or document as a vertex, and propose novel homogeneous graph construction methods for queries and documents respectively, to fully exploit both intra-session and inter-session information for the sparsity and cold-start problems. Secondly, following the examination hypothesis, we separately model the attractiveness estimator and examination predictor to output the attractiveness scores and examination probabilities, where graph neural networks and neighbor interaction techniques are applied to extract the auxiliary information encoded in the pre-constructed homogeneous graphs. Finally, we apply combination functions to integrate examination probabilities and attractiveness scores into click predictions. Extensive experiments conducted on three real-world session datasets show that GraphCM not only outperforms the state-of-art models, but also achieves superior performance in addressing the data sparsity and cold-start problems.

There has been an increasing interest in multi-task learning for video understanding in recent years. In this work, we propose a generalized notion of multi-task learning by incorporating both auxiliary tasks that the model should perform well on and adversarial tasks that the model should not perform well on. We employ Necessary Condition Analysis (NCA) as a data-driven approach for deciding what category these tasks should fall in. Our novel proposed framework, Adversarial Multi-Task Neural Networks (AMT), penalizes adversarial tasks, determined by NCA to be scene recognition in the Holistic Video Understanding (HVU) dataset, to improve action recognition. This upends the common assumption that the model should always be encouraged to do well on all tasks in multi-task learning. Simultaneously, AMT still retains all the benefits of multi-task learning as a generalization of existing methods and uses object recognition as an auxiliary task to aid action recognition. We introduce two challenging Scene-Invariant test splits of HVU, where the model is evaluated on action-scene co-occurrences not encountered in training. We show that our approach improves accuracy by ~3% and encourages the model to attend to action features instead of correlation-biasing scene features.

In this work, we propose FedSSO, a server-side second-order optimization method for federated learning (FL). In contrast to previous works in this direction, we employ a server-side approximation for the Quasi-Newton method without requiring any training data from the clients. In this way, we not only shift the computation burden from clients to server, but also eliminate the additional communication for second-order updates between clients and server entirely. We provide theoretical guarantee for convergence of our novel method, and empirically demonstrate our fast convergence and communication savings in both convex and non-convex settings.

We propose a new sparse Granger-causal learning framework for temporal event data. We focus on a specific class of point processes called the Hawkes process. We begin by pointing out that most of the existing sparse causal learning algorithms for the Hawkes process suffer from a singularity in maximum likelihood estimation. As a result, their sparse solutions can appear only as numerical artifacts. In this paper, we propose a mathematically well-defined sparse causal learning framework based on a cardinality-regularized Hawkes process, which remedies the pathological issues of existing approaches. We leverage the proposed algorithm for the task of instance-wise causal event analysis, where sparsity plays a critical role. We validate the proposed framework with two real use-cases, one from the power grid and the other from the cloud data center management domain.

We study solution methods for (strongly-)convex-(strongly)-concave Saddle-Point Problems (SPPs) over networks of two type - master/workers (thus centralized) architectures and meshed (thus decentralized) networks. The local functions at each node are assumed to be similar, due to statistical data similarity or otherwise. We establish lower complexity bounds for a fairly general class of algorithms solving the SPP. We show that a given suboptimality $\epsilon>0$ is achieved over master/workers networks in $\Omega\big(\Delta\cdot \delta/\mu\cdot \log (1/\varepsilon)\big)$ rounds of communications, where $\delta>0$ measures the degree of similarity of the local functions, $\mu$ is their strong convexity constant, and $\Delta$ is the diameter of the network. The lower communication complexity bound over meshed networks reads $\Omega\big(1/{\sqrt{\rho}} \cdot {\delta}/{\mu}\cdot\log (1/\varepsilon)\big)$, where $\rho$ is the (normalized) eigengap of the gossip matrix used for the communication between neighbouring nodes. We then propose algorithms matching the lower bounds over either types of networks (up to log-factors). We assess the effectiveness of the proposed algorithms on a robust logistic regression problem.

Contrastively trained language-image models such as CLIP, ALIGN, and BASIC have demonstrated unprecedented robustness to multiple challenging natural distribution shifts. Since these language-image models differ from previous training approaches in several ways, an important question is what causes the large robustness gains. We answer this question via a systematic experimental investigation. Concretely, we study five different possible causes for the robustness gains: (i) the training set size, (ii) the training distribution, (iii) language supervision at training time, (iv) language supervision at test time, and (v) the contrastive loss function. Our experiments show that the more diverse training distribution is the main cause for the robustness gains, with the other factors contributing little to no robustness. Beyond our experimental results, we also introduce ImageNet-Captions, a version of ImageNet with original text annotations from Flickr, to enable further controlled experiments of language-image training.

This paper studies the asymptotic behavior of penalized spline estimates of derivatives. In particular, we show that simply differentiating the penalized spline estimator of the mean regression function itself to estimate the corresponding derivative achieves the optimal L2 rate of convergence.

Marketing campaigns are a set of strategic activities that can promote a business's goal. The effect prediction for marketing campaigns in a real industrial scenario is very complex and challenging due to the fact that prior knowledge is often learned from observation data, without any intervention for the marketing campaign. Furthermore, each subject is always under the interference of several marketing campaigns simultaneously. Therefore, we cannot easily parse and evaluate the effect of a single marketing campaign. To the best of our knowledge, there are currently no effective methodologies to solve such a problem, i.e., modeling an individual-level prediction task based on a hierarchical structure with multiple intertwined events. In this paper, we provide an in-depth analysis of the underlying parse tree-like structure involved in the effect prediction task and we further establish a Hierarchical Capsule Prediction Network (HapNet) for predicting the effects of marketing campaigns. Extensive results based on both the synthetic data and real data demonstrate the superiority of our model over the state-of-the-art methods and show remarkable practicability in real industrial applications.