Bayesian deep learning and conformal prediction are two methods that have been used to convey uncertainty and increase safety in machine learning systems. We focus on combining Bayesian deep learning with split conformal prediction and how this combination effects out-of-distribution coverage; particularly in the case of multiclass image classification. We suggest that if the model is generally underconfident on the calibration set, then the resultant conformal sets may exhibit worse out-of-distribution coverage compared to simple predictive credible sets. Conversely, if the model is overconfident on the calibration set, the use of conformal prediction may improve out-of-distribution coverage. We evaluate prediction sets as a result of combining split conformal methods and neural networks trained with (i) stochastic gradient descent, (ii) deep ensembles, and (iii) mean-field variational inference. Our results suggest that combining Bayesian deep learning models with split conformal prediction can, in some cases, cause unintended consequences such as reducing out-of-distribution coverage.
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The fusion of causal models with deep learning introducing increasingly intricate data sets, such as the causal associations within images or between textual components, has surfaced as a focal research area. Nonetheless, the broadening of original causal concepts and theories to such complex, non-statistical data has been met with serious challenges. In response, our study proposes redefinitions of causal data into three distinct categories from the standpoint of causal structure and representation: definite data, semi-definite data, and indefinite data. Definite data chiefly pertains to statistical data used in conventional causal scenarios, while semi-definite data refers to a spectrum of data formats germane to deep learning, including time-series, images, text, and others. Indefinite data is an emergent research sphere inferred from the progression of data forms by us. To comprehensively present these three data paradigms, we elaborate on their formal definitions, differences manifested in datasets, resolution pathways, and development of research. We summarize key tasks and achievements pertaining to definite and semi-definite data from myriad research undertakings, present a roadmap for indefinite data, beginning with its current research conundrums. Lastly, we classify and scrutinize the key datasets presently utilized within these three paradigms.
Pre-trained Language Models (PLMs) which are trained on large text corpus via self-supervised learning method, have yielded promising performance on various tasks in Natural Language Processing (NLP). However, though PLMs with huge parameters can effectively possess rich knowledge learned from massive training text and benefit downstream tasks at the fine-tuning stage, they still have some limitations such as poor reasoning ability due to the lack of external knowledge. Research has been dedicated to incorporating knowledge into PLMs to tackle these issues. In this paper, we present a comprehensive review of Knowledge-Enhanced Pre-trained Language Models (KE-PLMs) to provide a clear insight into this thriving field. We introduce appropriate taxonomies respectively for Natural Language Understanding (NLU) and Natural Language Generation (NLG) to highlight these two main tasks of NLP. For NLU, we divide the types of knowledge into four categories: linguistic knowledge, text knowledge, knowledge graph (KG), and rule knowledge. The KE-PLMs for NLG are categorized into KG-based and retrieval-based methods. Finally, we point out some promising future directions of KE-PLMs.
The generalization mystery in deep learning is the following: Why do over-parameterized neural networks trained with gradient descent (GD) generalize well on real datasets even though they are capable of fitting random datasets of comparable size? Furthermore, from among all solutions that fit the training data, how does GD find one that generalizes well (when such a well-generalizing solution exists)? We argue that the answer to both questions lies in the interaction of the gradients of different examples during training. Intuitively, if the per-example gradients are well-aligned, that is, if they are coherent, then one may expect GD to be (algorithmically) stable, and hence generalize well. We formalize this argument with an easy to compute and interpretable metric for coherence, and show that the metric takes on very different values on real and random datasets for several common vision networks. The theory also explains a number of other phenomena in deep learning, such as why some examples are reliably learned earlier than others, why early stopping works, and why it is possible to learn from noisy labels. Moreover, since the theory provides a causal explanation of how GD finds a well-generalizing solution when one exists, it motivates a class of simple modifications to GD that attenuate memorization and improve generalization. Generalization in deep learning is an extremely broad phenomenon, and therefore, it requires an equally general explanation. We conclude with a survey of alternative lines of attack on this problem, and argue that the proposed approach is the most viable one on this basis.
Molecular design and synthesis planning are two critical steps in the process of molecular discovery that we propose to formulate as a single shared task of conditional synthetic pathway generation. We report an amortized approach to generate synthetic pathways as a Markov decision process conditioned on a target molecular embedding. This approach allows us to conduct synthesis planning in a bottom-up manner and design synthesizable molecules by decoding from optimized conditional codes, demonstrating the potential to solve both problems of design and synthesis simultaneously. The approach leverages neural networks to probabilistically model the synthetic trees, one reaction step at a time, according to reactivity rules encoded in a discrete action space of reaction templates. We train these networks on hundreds of thousands of artificial pathways generated from a pool of purchasable compounds and a list of expert-curated templates. We validate our method with (a) the recovery of molecules using conditional generation, (b) the identification of synthesizable structural analogs, and (c) the optimization of molecular structures given oracle functions relevant to drug discovery.
In contrast to batch learning where all training data is available at once, continual learning represents a family of methods that accumulate knowledge and learn continuously with data available in sequential order. Similar to the human learning process with the ability of learning, fusing, and accumulating new knowledge coming at different time steps, continual learning is considered to have high practical significance. Hence, continual learning has been studied in various artificial intelligence tasks. In this paper, we present a comprehensive review of the recent progress of continual learning in computer vision. In particular, the works are grouped by their representative techniques, including regularization, knowledge distillation, memory, generative replay, parameter isolation, and a combination of the above techniques. For each category of these techniques, both its characteristics and applications in computer vision are presented. At the end of this overview, several subareas, where continuous knowledge accumulation is potentially helpful while continual learning has not been well studied, are discussed.
It has been a long time that computer architecture and systems are optimized to enable efficient execution of machine learning (ML) algorithms or models. Now, it is time to reconsider the relationship between ML and systems, and let ML transform the way that computer architecture and systems are designed. This embraces a twofold meaning: the improvement of designers' productivity, and the completion of the virtuous cycle. In this paper, we present a comprehensive review of work that applies ML for system design, which can be grouped into two major categories, ML-based modelling that involves predictions of performance metrics or some other criteria of interest, and ML-based design methodology that directly leverages ML as the design tool. For ML-based modelling, we discuss existing studies based on their target level of system, ranging from the circuit level to the architecture/system level. For ML-based design methodology, we follow a bottom-up path to review current work, with a scope of (micro-)architecture design (memory, branch prediction, NoC), coordination between architecture/system and workload (resource allocation and management, data center management, and security), compiler, and design automation. We further provide a future vision of opportunities and potential directions, and envision that applying ML for computer architecture and systems would thrive in the community.
Deep neural networks have revolutionized many machine learning tasks in power systems, ranging from pattern recognition to signal processing. The data in these tasks is typically represented in Euclidean domains. Nevertheless, there is an increasing number of applications in power systems, where data are collected from non-Euclidean domains and represented as the graph-structured data with high dimensional features and interdependency among nodes. The complexity of graph-structured data has brought significant challenges to the existing deep neural networks defined in Euclidean domains. Recently, many studies on extending deep neural networks for graph-structured data in power systems have emerged. In this paper, a comprehensive overview of graph neural networks (GNNs) in power systems is proposed. Specifically, several classical paradigms of GNNs structures (e.g., graph convolutional networks, graph recurrent neural networks, graph attention networks, graph generative networks, spatial-temporal graph convolutional networks, and hybrid forms of GNNs) are summarized, and key applications in power systems such as fault diagnosis, power prediction, power flow calculation, and data generation are reviewed in detail. Furthermore, main issues and some research trends about the applications of GNNs in power systems are discussed.
Current deep learning research is dominated by benchmark evaluation. A method is regarded as favorable if it empirically performs well on the dedicated test set. This mentality is seamlessly reflected in the resurfacing area of continual learning, where consecutively arriving sets of benchmark data are investigated. The core challenge is framed as protecting previously acquired representations from being catastrophically forgotten due to the iterative parameter updates. However, comparison of individual methods is nevertheless treated in isolation from real world application and typically judged by monitoring accumulated test set performance. The closed world assumption remains predominant. It is assumed that during deployment a model is guaranteed to encounter data that stems from the same distribution as used for training. This poses a massive challenge as neural networks are well known to provide overconfident false predictions on unknown instances and break down in the face of corrupted data. In this work we argue that notable lessons from open set recognition, the identification of statistically deviating data outside of the observed dataset, and the adjacent field of active learning, where data is incrementally queried such that the expected performance gain is maximized, are frequently overlooked in the deep learning era. Based on these forgotten lessons, we propose a consolidated view to bridge continual learning, active learning and open set recognition in deep neural networks. Our results show that this not only benefits each individual paradigm, but highlights the natural synergies in a common framework. We empirically demonstrate improvements when alleviating catastrophic forgetting, querying data in active learning, selecting task orders, while exhibiting robust open world application where previously proposed methods fail.
Object detection typically assumes that training and test data are drawn from an identical distribution, which, however, does not always hold in practice. Such a distribution mismatch will lead to a significant performance drop. In this work, we aim to improve the cross-domain robustness of object detection. We tackle the domain shift on two levels: 1) the image-level shift, such as image style, illumination, etc, and 2) the instance-level shift, such as object appearance, size, etc. We build our approach based on the recent state-of-the-art Faster R-CNN model, and design two domain adaptation components, on image level and instance level, to reduce the domain discrepancy. The two domain adaptation components are based on H-divergence theory, and are implemented by learning a domain classifier in adversarial training manner. The domain classifiers on different levels are further reinforced with a consistency regularization to learn a domain-invariant region proposal network (RPN) in the Faster R-CNN model. We evaluate our newly proposed approach using multiple datasets including Cityscapes, KITTI, SIM10K, etc. The results demonstrate the effectiveness of our proposed approach for robust object detection in various domain shift scenarios.
While existing machine learning models have achieved great success for sentiment classification, they typically do not explicitly capture sentiment-oriented word interaction, which can lead to poor results for fine-grained analysis at the snippet level (a phrase or sentence). Factorization Machine provides a possible approach to learning element-wise interaction for recommender systems, but they are not directly applicable to our task due to the inability to model contexts and word sequences. In this work, we develop two Position-aware Factorization Machines which consider word interaction, context and position information. Such information is jointly encoded in a set of sentiment-oriented word interaction vectors. Compared to traditional word embeddings, SWI vectors explicitly capture sentiment-oriented word interaction and simplify the parameter learning. Experimental results show that while they have comparable performance with state-of-the-art methods for document-level classification, they benefit the snippet/sentence-level sentiment analysis.
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