Molecular representation learning is fundamental for many drug related applications. Most existing molecular pre-training models are limited in using single molecular modality, either SMILES or graph representation. To effectively leverage both modalities, we argue that it is critical to capture the fine-grained 'semantics' between SMILES and graph, because subtle sequence/graph differences may lead to contrary molecular properties. In this paper, we propose a universal SMILE-graph representation learning model, namely UniMAP. Firstly, an embedding layer is employed to obtain the token and node/edge representation in SMILES and graph, respectively. A multi-layer Transformer is then utilized to conduct deep cross-modality fusion. Specially, four kinds of pre-training tasks are designed for UniMAP, including Multi-Level Cross-Modality Masking (CMM), SMILES-Graph Matching (SGM), Fragment-Level Alignment (FLA), and Domain Knowledge Learning (DKL). In this way, both global (i.e. SGM and DKL) and local (i.e. CMM and FLA) alignments are integrated to achieve comprehensive cross-modality fusion. We evaluate UniMAP on various downstream tasks, i.e. molecular property prediction, drug-target affinity prediction and drug-drug interaction. Experimental results show that UniMAP outperforms current state-of-the-art pre-training methods.We also visualize the learned representations to demonstrate the effect of multi-modality integration.
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Consistency regularization and pseudo-labeling have significantly advanced semi-supervised learning (SSL). Prior works have effectively employed Mixup for consistency regularization in SSL. However, our findings indicate that applying Mixup for consistency regularization may degrade SSL performance by compromising the purity of artificial labels. Moreover, most pseudo-labeling based methods utilize thresholding strategy to exclude low-confidence data, aiming to mitigate confirmation bias; however, this approach limits the utility of unlabeled samples. To address these challenges, we propose RegMixMatch, a novel framework that optimizes the use of Mixup with both high- and low-confidence samples in SSL. First, we introduce semi-supervised RegMixup, which effectively addresses reduced artificial labels purity by using both mixed samples and clean samples for training. Second, we develop a class-aware Mixup technique that integrates information from the top-2 predicted classes into low-confidence samples and their artificial labels, reducing the confirmation bias associated with these samples and enhancing their effective utilization. Experimental results demonstrate that RegMixMatch achieves state-of-the-art performance across various SSL benchmarks.
In multi-agent reinforcement learning, centralized training with decentralized execution (CTDE) methods typically assume that agents make decisions based on their local observations independently, which may not lead to a correlated joint policy with coordination. Coordination can be explicitly encouraged during training and individual policies can be trained to imitate the correlated joint policy. However, this may lead to an \textit{asymmetric learning failure} due to the observation mismatch between the joint and individual policies. Inspired by the concept of correlated equilibrium, we introduce a \textit{strategy modification} called AgentMixer that allows agents to correlate their policies. AgentMixer combines individual partially observable policies into a joint fully observable policy non-linearly. To enable decentralized execution, we introduce \textit{Individual-Global-Consistency} to guarantee mode consistency during joint training of the centralized and decentralized policies and prove that AgentMixer converges to an $\epsilon$-approximate Correlated Equilibrium. In the Multi-Agent MuJoCo, SMAC-v2, Matrix Game, and Predator-Prey benchmarks, AgentMixer outperforms or matches state-of-the-art methods.
Graph representation learning methods are highly effective in handling complex non-Euclidean data by capturing intricate relationships and features within graph structures. However, traditional methods face challenges when dealing with heterogeneous graphs that contain various types of nodes and edges due to the diverse sources and complex nature of the data. Existing Heterogeneous Graph Neural Networks (HGNNs) have shown promising results but require prior knowledge of node and edge types and unified node feature formats, which limits their applicability. Recent advancements in graph representation learning using Large Language Models (LLMs) offer new solutions by integrating LLMs' data processing capabilities, enabling the alignment of various graph representations. Nevertheless, these methods often overlook heterogeneous graph data and require extensive preprocessing. To address these limitations, we propose a novel method that leverages the strengths of both LLM and GNN, allowing for the processing of graph data with any format and type of nodes and edges without the need for type information or special preprocessing. Our method employs LLM to automatically summarize and classify different data formats and types, aligns node features, and uses a specialized GNN for targeted learning, thus obtaining effective graph representations for downstream tasks. Theoretical analysis and experimental validation have demonstrated the effectiveness of our method.
Deep long-tailed learning, one of the most challenging problems in visual recognition, aims to train well-performing deep models from a large number of images that follow a long-tailed class distribution. In the last decade, deep learning has emerged as a powerful recognition model for learning high-quality image representations and has led to remarkable breakthroughs in generic visual recognition. However, long-tailed class imbalance, a common problem in practical visual recognition tasks, often limits the practicality of deep network based recognition models in real-world applications, since they can be easily biased towards dominant classes and perform poorly on tail classes. To address this problem, a large number of studies have been conducted in recent years, making promising progress in the field of deep long-tailed learning. Considering the rapid evolution of this field, this paper aims to provide a comprehensive survey on recent advances in deep long-tailed learning. To be specific, we group existing deep long-tailed learning studies into three main categories (i.e., class re-balancing, information augmentation and module improvement), and review these methods following this taxonomy in detail. Afterward, we empirically analyze several state-of-the-art methods by evaluating to what extent they address the issue of class imbalance via a newly proposed evaluation metric, i.e., relative accuracy. We conclude the survey by highlighting important applications of deep long-tailed learning and identifying several promising directions for future research.
Deep learning on graphs has attracted significant interests recently. However, most of the works have focused on (semi-) supervised learning, resulting in shortcomings including heavy label reliance, poor generalization, and weak robustness. To address these issues, self-supervised learning (SSL), which extracts informative knowledge through well-designed pretext tasks without relying on manual labels, has become a promising and trending learning paradigm for graph data. Different from SSL on other domains like computer vision and natural language processing, SSL on graphs has an exclusive background, design ideas, and taxonomies. Under the umbrella of graph self-supervised learning, we present a timely and comprehensive review of the existing approaches which employ SSL techniques for graph data. We construct a unified framework that mathematically formalizes the paradigm of graph SSL. According to the objectives of pretext tasks, we divide these approaches into four categories: generation-based, auxiliary property-based, contrast-based, and hybrid approaches. We further conclude the applications of graph SSL across various research fields and summarize the commonly used datasets, evaluation benchmark, performance comparison and open-source codes of graph SSL. Finally, we discuss the remaining challenges and potential future directions in this research field.
Federated learning enables multiple parties to collaboratively train a machine learning model without communicating their local data. A key challenge in federated learning is to handle the heterogeneity of local data distribution across parties. Although many studies have been proposed to address this challenge, we find that they fail to achieve high performance in image datasets with deep learning models. In this paper, we propose MOON: model-contrastive federated learning. MOON is a simple and effective federated learning framework. The key idea of MOON is to utilize the similarity between model representations to correct the local training of individual parties, i.e., conducting contrastive learning in model-level. Our extensive experiments show that MOON significantly outperforms the other state-of-the-art federated learning algorithms on various image classification tasks.
The difficulty of deploying various deep learning (DL) models on diverse DL hardwares has boosted the research and development of DL compilers in the community. Several DL compilers have been proposed from both industry and academia such as Tensorflow XLA and TVM. Similarly, the DL compilers take the DL models described in different DL frameworks as input, and then generate optimized codes for diverse DL hardwares as output. However, none of the existing survey has analyzed the unique design of the DL compilers comprehensively. In this paper, we perform a comprehensive survey of existing DL compilers by dissecting the commonly adopted design in details, with emphasis on the DL oriented multi-level IRs, and frontend/backend optimizations. Specifically, we provide a comprehensive comparison among existing DL compilers from various aspects. In addition, we present detailed analysis of the multi-level IR design and compiler optimization techniques. Finally, several insights are highlighted as the potential research directions of DL compiler. This is the first survey paper focusing on the unique design of DL compiler, which we hope can pave the road for future research towards the DL compiler.
Language model pre-training, such as BERT, has significantly improved the performances of many natural language processing tasks. However, pre-trained language models are usually computationally expensive and memory intensive, so it is difficult to effectively execute them on some resource-restricted devices. To accelerate inference and reduce model size while maintaining accuracy, we firstly propose a novel transformer distillation method that is a specially designed knowledge distillation (KD) method for transformer-based models. By leveraging this new KD method, the plenty of knowledge encoded in a large teacher BERT can be well transferred to a small student TinyBERT. Moreover, we introduce a new two-stage learning framework for TinyBERT, which performs transformer distillation at both the pre-training and task-specific learning stages. This framework ensures that TinyBERT can capture both the general-domain and task-specific knowledge of the teacher BERT. TinyBERT is empirically effective and achieves comparable results with BERT in GLUE datasets, while being 7.5x smaller and 9.4x faster on inference. TinyBERT is also significantly better than state-of-the-art baselines, even with only about 28% parameters and 31% inference time of baselines.
Deep learning applies multiple processing layers to learn representations of data with multiple levels of feature extraction. This emerging technique has reshaped the research landscape of face recognition since 2014, launched by the breakthroughs of Deepface and DeepID methods. Since then, deep face recognition (FR) technique, which leverages the hierarchical architecture to learn discriminative face representation, has dramatically improved the state-of-the-art performance and fostered numerous successful real-world applications. In this paper, we provide a comprehensive survey of the recent developments on deep FR, covering the broad topics on algorithms, data, and scenes. First, we summarize different network architectures and loss functions proposed in the rapid evolution of the deep FR methods. Second, the related face processing methods are categorized into two classes: `one-to-many augmentation' and `many-to-one normalization'. Then, we summarize and compare the commonly used databases for both model training and evaluation. Third, we review miscellaneous scenes in deep FR, such as cross-factor, heterogenous, multiple-media and industry scenes. Finally, potential deficiencies of the current methods and several future directions are highlighted.
Knowledge representation learning (KRL) aims to represent entities and relations in knowledge graph in low-dimensional semantic space, which have been widely used in massive knowledge-driven tasks. In this article, we introduce the reader to the motivations for KRL, and overview existing approaches for KRL. Afterwards, we extensively conduct and quantitative comparison and analysis of several typical KRL methods on three evaluation tasks of knowledge acquisition including knowledge graph completion, triple classification, and relation extraction. We also review the real-world applications of KRL, such as language modeling, question answering, information retrieval, and recommender systems. Finally, we discuss the remaining challenges and outlook the future directions for KRL. The codes and datasets used in the experiments can be found in //github.com/thunlp/OpenKE.
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