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Machine learning (ML) provides powerful tools for predictive modeling. ML's popularity stems from the promise of sample-level prediction with applications across a variety of fields from physics and marketing to healthcare. However, if not properly implemented and evaluated, ML pipelines may contain leakage typically resulting in overoptimistic performance estimates and failure to generalize to new data. This can have severe negative financial and societal implications. Our aim is to expand understanding associated with causes leading to leakage when designing, implementing, and evaluating ML pipelines. Illustrated by concrete examples, we provide a comprehensive overview and discussion of various types of leakage that may arise in ML pipelines.

Training Generative Adversarial Networks (GANs) remains a challenging problem. The discriminator trains the generator by learning the distribution of real/generated data. However, the distribution of generated data changes throughout the training process, which is difficult for the discriminator to learn. In this paper, we propose a novel method for GANs from the viewpoint of online continual learning. We observe that the discriminator model, trained on historically generated data, often slows down its adaptation to the changes in the new arrival generated data, which accordingly decreases the quality of generated results. By treating the generated data in training as a stream, we propose to detect whether the discriminator slows down the learning of new knowledge in generated data. Therefore, we can explicitly enforce the discriminator to learn new knowledge fast. Particularly, we propose a new discriminator, which automatically detects its retardation and then dynamically masks its features, such that the discriminator can adaptively learn the temporally-vary distribution of generated data. Experimental results show our method outperforms the state-of-the-art approaches.

Negative sampling methods are vital in implicit recommendation models as they allow us to obtain negative instances from massive unlabeled data. Most existing approaches focus on sampling hard negative samples in various ways. These studies are orthogonal to the recommendation model and implicit datasets. However, such an idea contradicts the common belief in AutoML that the model and dataset should be matched. Empirical experiments suggest that the best-performing negative sampler depends on the implicit dataset and the specific recommendation model. Hence, we propose a hypothesis that the negative sampler should align with the capacity of the recommendation models as well as the statistics of the datasets to achieve optimal performance. A mismatch between these three would result in sub-optimal outcomes. An intuitive idea to address the mismatch problem is to exhaustively select the best-performing negative sampler given the model and dataset. However, such an approach is computationally expensive and time-consuming, leaving the problem unsolved. In this work, we propose the AutoSample framework that adaptively selects the best-performing negative sampler among candidates. Specifically, we propose a loss-to-instance approximation to transform the negative sampler search task into the learning task over a weighted sum, enabling end-to-end training of the model. We also designed an adaptive search algorithm to extensively and efficiently explore the search space. A specific initialization approach is also obtained to better utilize the obtained model parameters during the search stage, which is similar to curriculum learning and leads to better performance and less computation resource consumption. We evaluate the proposed framework on four benchmarks over three models. Extensive experiments demonstrate the effectiveness and efficiency of our proposed framework.

Conditional Neural Processes (CNPs) are a class of metalearning models popular for combining the runtime efficiency of amortized inference with reliable uncertainty quantification. Many relevant machine learning tasks, such as in spatio-temporal modeling, Bayesian Optimization and continuous control, inherently contain equivariances -- for example to translation -- which the model can exploit for maximal performance. However, prior attempts to include equivariances in CNPs do not scale effectively beyond two input dimensions. In this work, we propose Relational Conditional Neural Processes (RCNPs), an effective approach to incorporate equivariances into any neural process model. Our proposed method extends the applicability and impact of equivariant neural processes to higher dimensions. We empirically demonstrate the competitive performance of RCNPs on a large array of tasks naturally containing equivariances.

Many Contrastive Learning (CL) methods train their models to be invariant to different "views" of an image input for which a good data augmentation pipeline is crucial. While considerable efforts were directed towards improving pre-text tasks, architectures, or robustness (e.g., Siamese networks or teacher-softmax centering), the majority of these methods remain strongly reliant on the random sampling of operations within the image augmentation pipeline, such as the random resized crop or color distortion operation. In this paper, we argue that the role of the view generation and its effect on performance has so far received insufficient attention. To address this, we propose an easy, learning-free, yet powerful Hard View Selection (HVS) strategy designed to extend the random view generation to expose the pretrained model to harder samples during CL training. It encompasses the following iterative steps: 1) randomly sample multiple views and create pairs of two views, 2) run forward passes for each view pair on the currently trained model, 3) adversarially select the pair yielding the worst loss, and 4) run the backward pass with the selected pair. In our empirical analysis we show that under the hood, HVS increases task difficulty by controlling the Intersection over Union of views during pretraining. With only 300-epoch pretraining, HVS is able to closely rival the 800-epoch DINO baseline which remains very favorable even when factoring in the slowdown induced by the additional forwards of HVS. Additionally, HVS consistently achieves accuracy improvements on ImageNet between 0.4% and 1.9% on linear evaluation and similar improvements on transfer tasks across multiple CL methods, such as DINO, SimSiam, and SimCLR.

Reasoning is a fundamental aspect of human intelligence that plays a crucial role in activities such as problem solving, decision making, and critical thinking. In recent years, large language models (LLMs) have made significant progress in natural language processing, and there is observation that these models may exhibit reasoning abilities when they are sufficiently large. However, it is not yet clear to what extent LLMs are capable of reasoning. This paper provides a comprehensive overview of the current state of knowledge on reasoning in LLMs, including techniques for improving and eliciting reasoning in these models, methods and benchmarks for evaluating reasoning abilities, findings and implications of previous research in this field, and suggestions on future directions. Our aim is to provide a detailed and up-to-date review of this topic and stimulate meaningful discussion and future work.

With the rapid development of deep learning, training Big Models (BMs) for multiple downstream tasks becomes a popular paradigm. Researchers have achieved various outcomes in the construction of BMs and the BM application in many fields. At present, there is a lack of research work that sorts out the overall progress of BMs and guides the follow-up research. In this paper, we cover not only the BM technologies themselves but also the prerequisites for BM training and applications with BMs, dividing the BM review into four parts: Resource, Models, Key Technologies and Application. We introduce 16 specific BM-related topics in those four parts, they are Data, Knowledge, Computing System, Parallel Training System, Language Model, Vision Model, Multi-modal Model, Theory&Interpretability, Commonsense Reasoning, Reliability&Security, Governance, Evaluation, Machine Translation, Text Generation, Dialogue and Protein Research. In each topic, we summarize clearly the current studies and propose some future research directions. At the end of this paper, we conclude the further development of BMs in a more general view.

Few-shot Knowledge Graph (KG) completion is a focus of current research, where each task aims at querying unseen facts of a relation given its few-shot reference entity pairs. Recent attempts solve this problem by learning static representations of entities and references, ignoring their dynamic properties, i.e., entities may exhibit diverse roles within task relations, and references may make different contributions to queries. This work proposes an adaptive attentional network for few-shot KG completion by learning adaptive entity and reference representations. Specifically, entities are modeled by an adaptive neighbor encoder to discern their task-oriented roles, while references are modeled by an adaptive query-aware aggregator to differentiate their contributions. Through the attention mechanism, both entities and references can capture their fine-grained semantic meanings, and thus render more expressive representations. This will be more predictive for knowledge acquisition in the few-shot scenario. Evaluation in link prediction on two public datasets shows that our approach achieves new state-of-the-art results with different few-shot sizes.

Weakly supervised phrase grounding aims at learning region-phrase correspondences using only image-sentence pairs. A major challenge thus lies in the missing links between image regions and sentence phrases during training. To address this challenge, we leverage a generic object detector at training time, and propose a contrastive learning framework that accounts for both region-phrase and image-sentence matching. Our core innovation is the learning of a region-phrase score function, based on which an image-sentence score function is further constructed. Importantly, our region-phrase score function is learned by distilling from soft matching scores between the detected object class names and candidate phrases within an image-sentence pair, while the image-sentence score function is supervised by ground-truth image-sentence pairs. The design of such score functions removes the need of object detection at test time, thereby significantly reducing the inference cost. Without bells and whistles, our approach achieves state-of-the-art results on the task of visual phrase grounding, surpassing previous methods that require expensive object detectors at test time.

How can we estimate the importance of nodes in a knowledge graph (KG)? A KG is a multi-relational graph that has proven valuable for many tasks including question answering and semantic search. In this paper, we present GENI, a method for tackling the problem of estimating node importance in KGs, which enables several downstream applications such as item recommendation and resource allocation. While a number of approaches have been developed to address this problem for general graphs, they do not fully utilize information available in KGs, or lack flexibility needed to model complex relationship between entities and their importance. To address these limitations, we explore supervised machine learning algorithms. In particular, building upon recent advancement of graph neural networks (GNNs), we develop GENI, a GNN-based method designed to deal with distinctive challenges involved with predicting node importance in KGs. Our method performs an aggregation of importance scores instead of aggregating node embeddings via predicate-aware attention mechanism and flexible centrality adjustment. In our evaluation of GENI and existing methods on predicting node importance in real-world KGs with different characteristics, GENI achieves 5-17% higher NDCG@100 than the state of the art.