Effective molecular representation learning is essential for molecular property prediction. Contrastive learning, a prominent self-supervised approach for molecular representation learning, relies on establishing positive and negative pairs. However, this binary similarity categorization oversimplifies the nature of complex molecular relationships and overlooks the degree of relative similarities among molecules, posing challenges to the effectiveness and generality of representation learning. In response to this challenge, we propose the Graph Multi-Similarity Learning for Molecular Property Prediction (GraphMSL) framework. GraphMSL incorporates a generalized multi-similarity metric in a continuous scale, capturing self-similarity and relative similarities. The unimodal multi-similarity metrics are derived from various chemical modalities, and the fusion of these metrics into a multimodal form significantly enhances the effectiveness of GraphMSL. In addition, the flexibility of fusion function can reshape the focus of the model to convey different chemical semantics. GraphMSL proves effective in drug discovery evaluations through various downstream tasks and post-hoc analysis of learnt representations. Its notable performance suggests significant potential for the exploration of new drug candidates.
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Proximal causal learning is a promising framework for identifying the causal effect under the existence of unmeasured confounders. Within this framework, the doubly robust (DR) estimator was derived and has shown its effectiveness in estimation, especially when the model assumption is violated. However, the current form of the DR estimator is restricted to binary treatments, while the treatment can be continuous in many real-world applications. The primary obstacle to continuous treatments resides in the delta function present in the original DR estimator, making it infeasible in causal effect estimation and introducing a heavy computational burden in nuisance function estimation. To address these challenges, we propose a kernel-based DR estimator that can well handle continuous treatments. Equipped with its smoothness, we show that its oracle form is a consistent approximation of the influence function. Further, we propose a new approach to efficiently solve the nuisance functions. We then provide a comprehensive convergence analysis in terms of the mean square error. We demonstrate the utility of our estimator on synthetic datasets and real-world applications.
Split learning (SL) is a promising approach for training artificial intelligence (AI) models, in which devices collaborate with a server to train an AI model in a distributed manner, based on a same fixed split point. However, due to the device heterogeneity and variation of channel conditions, this way is not optimal in training delay and energy consumption. In this paper, we design an adaptive split learning (ASL) scheme which can dynamically select split points for devices and allocate computing resource for the server in wireless edge networks. We formulate an optimization problem to minimize the average training latency subject to long-term energy consumption constraint. The difficulties in solving this problem are the lack of future information and mixed integer programming (MIP). To solve it, we propose an online algorithm leveraging the Lyapunov theory, named OPEN, which decomposes it into a new MIP problem only with the current information. Then, a two-layer optimization method is proposed to solve the MIP problem. Extensive simulation results demonstrate that the ASL scheme can reduce the average training delay and energy consumption by 53.7% and 22.1%, respectively, as compared to the existing SL schemes.
Deep learning has been the mainstream technique in natural language processing (NLP) area. However, the techniques require many labeled data and are less generalizable across domains. Meta-learning is an arising field in machine learning studying approaches to learn better learning algorithms. Approaches aim at improving algorithms in various aspects, including data efficiency and generalizability. Efficacy of approaches has been shown in many NLP tasks, but there is no systematic survey of these approaches in NLP, which hinders more researchers from joining the field. Our goal with this survey paper is to offer researchers pointers to relevant meta-learning works in NLP and attract more attention from the NLP community to drive future innovation. This paper first introduces the general concepts of meta-learning and the common approaches. Then we summarize task construction settings and application of meta-learning for various NLP problems and review the development of meta-learning in NLP community.
Despite the recent progress in deep learning, most approaches still go for a silo-like solution, focusing on learning each task in isolation: training a separate neural network for each individual task. Many real-world problems, however, call for a multi-modal approach and, therefore, for multi-tasking models. Multi-task learning (MTL) aims to leverage useful information across tasks to improve the generalization capability of a model. This thesis is concerned with multi-task learning in the context of computer vision. First, we review existing approaches for MTL. Next, we propose several methods that tackle important aspects of multi-task learning. The proposed methods are evaluated on various benchmarks. The results show several advances in the state-of-the-art of multi-task learning. Finally, we discuss several possibilities for future work.
Contrastive learning models have achieved great success in unsupervised visual representation learning, which maximize the similarities between feature representations of different views of the same image, while minimize the similarities between feature representations of views of different images. In text summarization, the output summary is a shorter form of the input document and they have similar meanings. In this paper, we propose a contrastive learning model for supervised abstractive text summarization, where we view a document, its gold summary and its model generated summaries as different views of the same mean representation and maximize the similarities between them during training. We improve over a strong sequence-to-sequence text generation model (i.e., BART) on three different summarization datasets. Human evaluation also shows that our model achieves better faithfulness ratings compared to its counterpart without contrastive objectives.
The essence of multivariate sequential learning is all about how to extract dependencies in data. These data sets, such as hourly medical records in intensive care units and multi-frequency phonetic time series, often time exhibit not only strong serial dependencies in the individual components (the "marginal" memory) but also non-negligible memories in the cross-sectional dependencies (the "joint" memory). Because of the multivariate complexity in the evolution of the joint distribution that underlies the data generating process, we take a data-driven approach and construct a novel recurrent network architecture, termed Memory-Gated Recurrent Networks (mGRN), with gates explicitly regulating two distinct types of memories: the marginal memory and the joint memory. Through a combination of comprehensive simulation studies and empirical experiments on a range of public datasets, we show that our proposed mGRN architecture consistently outperforms state-of-the-art architectures targeting multivariate time series.
External knowledge is often useful for natural language understanding tasks. We introduce a contextual text representation model called Conceptual-Contextual (CC) embeddings, which incorporates structured knowledge into text representations. Unlike entity embedding methods, our approach encodes a knowledge graph into a context model. CC embeddings can be easily reused for a wide range of tasks just like pre-trained language models. Our model effectively encodes the huge UMLS database by leveraging semantic generalizability. Experiments on electronic health records (EHRs) and medical text processing benchmarks showed our model gives a major boost to the performance of supervised medical NLP tasks.
Representation learning on a knowledge graph (KG) is to embed entities and relations of a KG into low-dimensional continuous vector spaces. Early KG embedding methods only pay attention to structured information encoded in triples, which would cause limited performance due to the structure sparseness of KGs. Some recent attempts consider paths information to expand the structure of KGs but lack explainability in the process of obtaining the path representations. In this paper, we propose a novel Rule and Path-based Joint Embedding (RPJE) scheme, which takes full advantage of the explainability and accuracy of logic rules, the generalization of KG embedding as well as the supplementary semantic structure of paths. Specifically, logic rules of different lengths (the number of relations in rule body) in the form of Horn clauses are first mined from the KG and elaborately encoded for representation learning. Then, the rules of length 2 are applied to compose paths accurately while the rules of length 1 are explicitly employed to create semantic associations among relations and constrain relation embeddings. Besides, the confidence level of each rule is also considered in optimization to guarantee the availability of applying the rule to representation learning. Extensive experimental results illustrate that RPJE outperforms other state-of-the-art baselines on KG completion task, which also demonstrate the superiority of utilizing logic rules as well as paths for improving the accuracy and explainability of representation learning.
External knowledge is often useful for natural language understanding tasks. We introduce a contextual text representation model called Conceptual-Contextual (CC) embeddings, which incorporates structured knowledge into text representations. Unlike entity embedding methods, our approach encodes a knowledge graph into a context model. CC embeddings can be easily reused for a wide range of tasks just like pre-trained language models. Our model effectively encodes the huge UMLS database by leveraging semantic generalizability. Experiments on electronic health records (EHRs) and medical text processing benchmarks showed our model gives a major boost to the performance of supervised medical NLP tasks.
Deep learning has yielded state-of-the-art performance on many natural language processing tasks including named entity recognition (NER). However, this typically requires large amounts of labeled data. In this work, we demonstrate that the amount of labeled training data can be drastically reduced when deep learning is combined with active learning. While active learning is sample-efficient, it can be computationally expensive since it requires iterative retraining. To speed this up, we introduce a lightweight architecture for NER, viz., the CNN-CNN-LSTM model consisting of convolutional character and word encoders and a long short term memory (LSTM) tag decoder. The model achieves nearly state-of-the-art performance on standard datasets for the task while being computationally much more efficient than best performing models. We carry out incremental active learning, during the training process, and are able to nearly match state-of-the-art performance with just 25\% of the original training data.
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