arXiv subjects

Tie-Yan Liu

Publications and source records attributed to Tie-Yan Liu.

At least 109 records · Page 6Linked to original sources

arXiv2021

Optimizing Information-theoretical Generalization Bounds via Anisotropic Noise in SGLD

Recently, the information-theoretical framework has been proven to be able to obtain non-vacuous generalization bounds for large models trained by Stochastic Gradient Langevin Dynamics (SGLD) with isotropic noise. In this paper, we optimize the information-theoretical generalization bound by manipulating the noise structure in SGLD. We prove that with constraint to guarantee low empirical risk, the optimal noise covariance is the square root of the expected gradient covariance if both the prior and the posterior are jointly optimized. This validates that the optimal noise is quite close to the empirical gradient covariance. Technically, we develop a new information-theoretical bound that enables such an optimization analysis. We then apply matrix analysis to derive the form of optimal noise covariance. Presented constraint and results are validated by the empirical observations.

cs.LG↗

arXiv2021

Learning Causal Semantic Representation for Out-of-Distribution Prediction

Conventional supervised learning methods, especially deep ones, are found to be sensitive to out-of-distribution (OOD) examples, largely because the learned representation mixes the semantic factor with the variation factor due to their domain-specific correlation, while only the semantic factor causes the output. To address the problem, we propose a Causal Semantic Generative model (CSG) based on a causal reasoning so that the two factors are modeled separately, and develop methods for OOD prediction from a single training domain, which is common and challenging. The methods are based on the causal invariance principle, with a novel design in variational Bayes for both efficient learning and easy prediction. Theoretically, we prove that under certain conditions, CSG can identify the semantic factor by fitting training data, and this semantic-identification guarantees the boundedness of OOD generalization error and the success of adaptation. Empirical study shows improved OOD performance over prevailing baselines.

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arXiv2021

R-Drop: Regularized Dropout for Neural Networks

Dropout is a powerful and widely used technique to regularize the training of deep neural networks. In this paper, we introduce a simple regularization strategy upon dropout in model training, namely R-Drop, which forces the output distributions of different sub models generated by dropout to be consistent with each other. Specifically, for each training sample, R-Drop minimizes the bidirectional KL-divergence between the output distributions of two sub models sampled by dropout. Theoretical analysis reveals that R-Drop reduces the freedom of the model parameters and complements dropout. Experiments on $\bf{5}$ widely used deep learning tasks ($\bf{18}$ datasets in total), including neural machine translation, abstractive summarization, language understanding, language modeling, and image classification, show that R-Drop is universally effective. In particular, it yields substantial improvements when applied to fine-tune large-scale pre-trained models, e.g., ViT, RoBERTa-large, and BART, and achieves state-of-the-art (SOTA) performances with the vanilla Transformer model on WMT14 English$\to$German translation ($\bf{30.91}$ BLEU) and WMT14 English$\to$French translation ($\bf{43.95}$ BLEU), even surpassing models trained with extra large-scale data and expert-designed advanced variants of Transformer models. Our code is available at GitHub{\url{https://github.com/dropreg/R-Drop}}.

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arXiv2021

Pre-training Co-evolutionary Protein Representation via A Pairwise Masked Language Model

Understanding protein sequences is vital and urgent for biology, healthcare, and medicine. Labeling approaches are expensive yet time-consuming, while the amount of unlabeled data is increasing quite faster than that of the labeled data due to low-cost, high-throughput sequencing methods. In order to extract knowledge from these unlabeled data, representation learning is of significant value for protein-related tasks and has great potential for helping us learn more about protein functions and structures. The key problem in the protein sequence representation learning is to capture the co-evolutionary information reflected by the inter-residue co-variation in the sequences. Instead of leveraging multiple sequence alignment as is usually done, we propose a novel method to capture this information directly by pre-training via a dedicated language model, i.e., Pairwise Masked Language Model (PMLM). In a conventional masked language model, the masked tokens are modeled by conditioning on the unmasked tokens only, but processed independently to each other. However, our proposed PMLM takes the dependency among masked tokens into consideration, i.e., the probability of a token pair is not equal to the product of the probability of the two tokens. By applying this model, the pre-trained encoder is able to generate a better representation for protein sequences. Our result shows that the proposed method can effectively capture the inter-residue correlations and improves the performance of contact prediction by up to 9% compared to the MLM baseline under the same setting. The proposed model also significantly outperforms the MSA baseline by more than 7% on the TAPE contact prediction benchmark when pre-trained on a subset of the sequence database which the MSA is generated from, revealing the potential of the sequence pre-training method to surpass MSA based methods in general.

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arXiv2021

Object-Aware Regularization for Addressing Causal Confusion in Imitation Learning

Behavioral cloning has proven to be effective for learning sequential decision-making policies from expert demonstrations. However, behavioral cloning often suffers from the causal confusion problem where a policy relies on the noticeable effect of expert actions due to the strong correlation but not the cause we desire. This paper presents Object-aware REgularizatiOn (OREO), a simple technique that regularizes an imitation policy in an object-aware manner. Our main idea is to encourage a policy to uniformly attend to all semantic objects, in order to prevent the policy from exploiting nuisance variables strongly correlated with expert actions. To this end, we introduce a two-stage approach: (a) we extract semantic objects from images by utilizing discrete codes from a vector-quantized variational autoencoder, and (b) we randomly drop the units that share the same discrete code together, i.e., masking out semantic objects. Our experiments demonstrate that OREO significantly improves the performance of behavioral cloning, outperforming various other regularization and causality-based methods on a variety of Atari environments and a self-driving CARLA environment. We also show that our method even outperforms inverse reinforcement learning methods trained with a considerable amount of environment interaction.

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arXiv2021

Distributional Reinforcement Learning for Multi-Dimensional Reward Functions

A growing trend for value-based reinforcement learning (RL) algorithms is to capture more information than scalar value functions in the value network. One of the most well-known methods in this branch is distributional RL, which models return distribution instead of scalar value. In another line of work, hybrid reward architectures (HRA) in RL have studied to model source-specific value functions for each source of reward, which is also shown to be beneficial in performance. To fully inherit the benefits of distributional RL and hybrid reward architectures, we introduce Multi-Dimensional Distributional DQN (MD3QN), which extends distributional RL to model the joint return distribution from multiple reward sources. As a by-product of joint distribution modeling, MD3QN can capture not only the randomness in returns for each source of reward, but also the rich reward correlation between the randomness of different sources. We prove the convergence for the joint distributional Bellman operator and build our empirical algorithm by minimizing the Maximum Mean Discrepancy between joint return distribution and its Bellman target. In experiments, our method accurately models the joint return distribution in environments with richly correlated reward functions, and outperforms previous RL methods utilizing multi-dimensional reward functions in the control setting.

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arXiv2021

Improved Drug-target Interaction Prediction with Intermolecular Graph Transformer

The identification of active binding drugs for target proteins (termed as drug-target interaction prediction) is the key challenge in virtual screening, which plays an essential role in drug discovery. Although recent deep learning-based approaches achieved better performance than molecular docking, existing models often neglect certain aspects of the intermolecular information, hindering the performance of prediction. We recognize this problem and propose a novel approach named Intermolecular Graph Transformer (IGT) that employs a dedicated attention mechanism to model intermolecular information with a three-way Transformer-based architecture. IGT outperforms state-of-the-art approaches by 9.1% and 20.5% over the second best for binding activity and binding pose prediction respectively, and shows superior generalization ability to unseen receptor proteins. Furthermore, IGT exhibits promising drug screening ability against SARS-CoV-2 by identifying 83.1% active drugs that have been validated by wet-lab experiments with near-native predicted binding poses.

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arXiv2021

Dual-view Molecule Pre-training

Inspired by its success in natural language processing and computer vision, pre-training has attracted substantial attention in cheminformatics and bioinformatics, especially for molecule based tasks. A molecule can be represented by either a graph (where atoms are connected by bonds) or a SMILES sequence (where depth-first-search is applied to the molecular graph with specific rules). Existing works on molecule pre-training use either graph representations only or SMILES representations only. In this work, we propose to leverage both the representations and design a new pre-training algorithm, dual-view molecule pre-training (briefly, DMP), that can effectively combine the strengths of both types of molecule representations. The model of DMP consists of two branches: a Transformer branch that takes the SMILES sequence of a molecule as input, and a GNN branch that takes a molecular graph as input. The training of DMP contains three tasks: (1) predicting masked tokens in a SMILES sequence by the Transformer branch, (2) predicting masked atoms in a molecular graph by the GNN branch, and (3) maximizing the consistency between the two high-level representations output by the Transformer and GNN branches separately. After pre-training, we can use either the Transformer branch (this one is recommended according to empirical results), the GNN branch, or both for downstream tasks. DMP is tested on nine molecular property prediction tasks and achieves state-of-the-art performances on seven of them. Furthermore, we test DMP on three retrosynthesis tasks and achieve state-of-the-art results on them.

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arXiv2021

Do Not Let Privacy Overbill Utility: Gradient Embedding Perturbation for Private Learning

The privacy leakage of the model about the training data can be bounded in the differential privacy mechanism. However, for meaningful privacy parameters, a differentially private model degrades the utility drastically when the model comprises a large number of trainable parameters. In this paper, we propose an algorithm \emph{Gradient Embedding Perturbation (GEP)} towards training differentially private deep models with decent accuracy. Specifically, in each gradient descent step, GEP first projects individual private gradient into a non-sensitive anchor subspace, producing a low-dimensional gradient embedding and a small-norm residual gradient. Then, GEP perturbs the low-dimensional embedding and the residual gradient separately according to the privacy budget. Such a decomposition permits a small perturbation variance, which greatly helps to break the dimensional barrier of private learning. With GEP, we achieve decent accuracy with reasonable computational cost and modest privacy guarantee for deep models. Especially, with privacy bound $ε=8$, we achieve $74.9\%$ test accuracy on CIFAR10 and $95.1\%$ test accuracy on SVHN, significantly improving over existing results.

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arXiv2021

Discovering Drug-Target Interaction Knowledge from Biomedical Literature

The Interaction between Drugs and Targets (DTI) in human body plays a crucial role in biomedical science and applications. As millions of papers come out every year in the biomedical domain, automatically discovering DTI knowledge from biomedical literature, which are usually triplets about drugs, targets and their interaction, becomes an urgent demand in the industry. Existing methods of discovering biological knowledge are mainly extractive approaches that often require detailed annotations (e.g., all mentions of biological entities, relations between every two entity mentions, etc.). However, it is difficult and costly to obtain sufficient annotations due to the requirement of expert knowledge from biomedical domains. To overcome these difficulties, we explore the first end-to-end solution for this task by using generative approaches. We regard the DTI triplets as a sequence and use a Transformer-based model to directly generate them without using the detailed annotations of entities and relations. Further, we propose a semi-supervised method, which leverages the aforementioned end-to-end model to filter unlabeled literature and label them. Experimental results show that our method significantly outperforms extractive baselines on DTI discovery. We also create a dataset, KD-DTI, to advance this task and will release it to the community.

cs.CL↗

arXiv2021

Instance-wise Graph-based Framework for Multivariate Time Series Forecasting

The multivariate time series forecasting has attracted more and more attention because of its vital role in different fields in the real world, such as finance, traffic, and weather. In recent years, many research efforts have been proposed for forecasting multivariate time series. Although some previous work considers the interdependencies among different variables in the same timestamp, existing work overlooks the inter-connections between different variables at different time stamps. In this paper, we propose a simple yet efficient instance-wise graph-based framework to utilize the inter-dependencies of different variables at different time stamps for multivariate time series forecasting. The key idea of our framework is aggregating information from the historical time series of different variables to the current time series that we need to forecast. We conduct experiments on the Traffic, Electricity, and Exchange-Rate multivariate time series datasets. The results show that our proposed model outperforms the state-of-the-art baseline methods.

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arXiv2021

A Survey on Neural Speech Synthesis

Text to speech (TTS), or speech synthesis, which aims to synthesize intelligible and natural speech given text, is a hot research topic in speech, language, and machine learning communities and has broad applications in the industry. As the development of deep learning and artificial intelligence, neural network-based TTS has significantly improved the quality of synthesized speech in recent years. In this paper, we conduct a comprehensive survey on neural TTS, aiming to provide a good understanding of current research and future trends. We focus on the key components in neural TTS, including text analysis, acoustic models and vocoders, and several advanced topics, including fast TTS, low-resource TTS, robust TTS, expressive TTS, and adaptive TTS, etc. We further summarize resources related to TTS (e.g., datasets, opensource implementations) and discuss future research directions. This survey can serve both academic researchers and industry practitioners working on TTS.

eess.AS↗

arXiv2021

Accuracy Prediction with Non-neural Model for Neural Architecture Search

Neural architecture search (NAS) with an accuracy predictor that predicts the accuracy of candidate architectures has drawn increasing attention due to its simplicity and effectiveness. Previous works usually employ neural network-based predictors which require more delicate design and are easy to overfit. Considering that most architectures are represented as sequences of discrete symbols which are more like tabular data and preferred by non-neural predictors, in this paper, we study an alternative approach which uses non-neural model for accuracy prediction. Specifically, as decision tree based models can better handle tabular data, we leverage gradient boosting decision tree (GBDT) as the predictor for NAS. We demonstrate that the GBDT predictor can achieve comparable (if not better) prediction accuracy than neural network based predictors. Moreover, considering that a compact search space can ease the search process, we propose to prune the search space gradually according to important features derived from GBDT. In this way, NAS can be performed by first pruning the search space and then searching a neural architecture, which is more efficient and effective. Experiments on NASBench-101 and ImageNet demonstrate the effectiveness of using GBDT as predictor for NAS: (1) On NASBench-101, it is 22x, 8x, and 6x more sample efficient than random search, regularized evolution, and Monte Carlo Tree Search (MCTS) in finding the global optimum; (2) It achieves 24.2% top-1 error rate on ImageNet, and further achieves 23.4% top-1 error rate on ImageNet when enhanced with search space pruning. Code is provided at https://github.com/renqianluo/GBDT-NAS.

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arXiv2021

A Survey on Low-Resource Neural Machine Translation

Neural approaches have achieved state-of-the-art accuracy on machine translation but suffer from the high cost of collecting large scale parallel data. Thus, a lot of research has been conducted for neural machine translation (NMT) with very limited parallel data, i.e., the low-resource setting. In this paper, we provide a survey for low-resource NMT and classify related works into three categories according to the auxiliary data they used: (1) exploiting monolingual data of source and/or target languages, (2) exploiting data from auxiliary languages, and (3) exploiting multi-modal data. We hope that our survey can help researchers to better understand this field and inspire them to design better algorithms, and help industry practitioners to choose appropriate algorithms for their applications.

cs.CL↗

arXiv2021

AdaSpeech 3: Adaptive Text to Speech for Spontaneous Style

While recent text to speech (TTS) models perform very well in synthesizing reading-style (e.g., audiobook) speech, it is still challenging to synthesize spontaneous-style speech (e.g., podcast or conversation), mainly because of two reasons: 1) the lack of training data for spontaneous speech; 2) the difficulty in modeling the filled pauses (um and uh) and diverse rhythms in spontaneous speech. In this paper, we develop AdaSpeech 3, an adaptive TTS system that fine-tunes a well-trained reading-style TTS model for spontaneous-style speech. Specifically, 1) to insert filled pauses (FP) in the text sequence appropriately, we introduce an FP predictor to the TTS model; 2) to model the varying rhythms, we introduce a duration predictor based on mixture of experts (MoE), which contains three experts responsible for the generation of fast, medium and slow speech respectively, and fine-tune it as well as the pitch predictor for rhythm adaptation; 3) to adapt to other speaker timbre, we fine-tune some parameters in the decoder with few speech data. To address the challenge of lack of training data, we mine a spontaneous speech dataset to support our research this work and facilitate future research on spontaneous TTS. Experiments show that AdaSpeech 3 synthesizes speech with natural FP and rhythms in spontaneous styles, and achieves much better MOS and SMOS scores than previous adaptive TTS systems.

cs.SD↗

arXiv2021

DeepRapper: Neural Rap Generation with Rhyme and Rhythm Modeling

Rap generation, which aims to produce lyrics and corresponding singing beats, needs to model both rhymes and rhythms. Previous works for rap generation focused on rhyming lyrics but ignored rhythmic beats, which are important for rap performance. In this paper, we develop DeepRapper, a Transformer-based rap generation system that can model both rhymes and rhythms. Since there is no available rap dataset with rhythmic beats, we develop a data mining pipeline to collect a large-scale rap dataset, which includes a large number of rap songs with aligned lyrics and rhythmic beats. Second, we design a Transformer-based autoregressive language model which carefully models rhymes and rhythms. Specifically, we generate lyrics in the reverse order with rhyme representation and constraint for rhyme enhancement and insert a beat symbol into lyrics for rhythm/beat modeling. To our knowledge, DeepRapper is the first system to generate rap with both rhymes and rhythms. Both objective and subjective evaluations demonstrate that DeepRapper generates creative and high-quality raps with rhymes and rhythms. Code will be released on GitHub.

cs.SD↗

arXiv2021

Temporally Correlated Task Scheduling for Sequence Learning

Sequence learning has attracted much research attention from the machine learning community in recent years. In many applications, a sequence learning task is usually associated with multiple temporally correlated auxiliary tasks, which are different in terms of how much input information to use or which future step to predict. For example, (i) in simultaneous machine translation, one can conduct translation under different latency (i.e., how many input words to read/wait before translation); (ii) in stock trend forecasting, one can predict the price of a stock in different future days (e.g., tomorrow, the day after tomorrow). While it is clear that those temporally correlated tasks can help each other, there is a very limited exploration on how to better leverage multiple auxiliary tasks to boost the performance of the main task. In this work, we introduce a learnable scheduler to sequence learning, which can adaptively select auxiliary tasks for training depending on the model status and the current training data. The scheduler and the model for the main task are jointly trained through bi-level optimization. Experiments show that our method significantly improves the performance of simultaneous machine translation and stock trend forecasting.

cs.CL↗

arXiv2021

Regularized OFU: an Efficient UCB Estimator forNon-linear Contextual Bandit

Balancing exploration and exploitation (EE) is a fundamental problem in contex-tual bandit. One powerful principle for EE trade-off isOptimism in Face of Uncer-tainty(OFU), in which the agent takes the action according to an upper confidencebound (UCB) of reward. OFU has achieved (near-)optimal regret bound for lin-ear/kernel contextual bandits. However, it is in general unknown how to deriveefficient and effective EE trade-off methods for non-linearcomplex tasks, suchas contextual bandit with deep neural network as the reward function. In thispaper, we propose a novel OFU algorithm namedregularized OFU(ROFU). InROFU, we measure the uncertainty of the reward by a differentiable function andcompute the upper confidence bound by solving a regularized optimization prob-lem. We prove that, for multi-armed bandit, kernel contextual bandit and neuraltangent kernel bandit, ROFU achieves (near-)optimal regret bounds with certainuncertainty measure, which theoretically justifies its effectiveness on EE trade-off.Importantly, ROFU admits a very efficient implementation with gradient-basedoptimizer, which easily extends to general deep neural network models beyondneural tangent kernel, in sharp contrast with previous OFU methods. The em-pirical evaluation demonstrates that ROFU works extremelywell for contextualbandits under various settings.

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