arXiv subjects

Tie-Yan Liu

Publications and source records attributed to Tie-Yan Liu.

At least 73 records · Page 4Linked to original sources

arXiv2022

MeloForm: Generating Melody with Musical Form based on Expert Systems and Neural Networks

Human usually composes music by organizing elements according to the musical form to express music ideas. However, for neural network-based music generation, it is difficult to do so due to the lack of labelled data on musical form. In this paper, we develop MeloForm, a system that generates melody with musical form using expert systems and neural networks. Specifically, 1) we design an expert system to generate a melody by developing musical elements from motifs to phrases then to sections with repetitions and variations according to pre-given musical form; 2) considering the generated melody is lack of musical richness, we design a Transformer based refinement model to improve the melody without changing its musical form. MeloForm enjoys the advantages of precise musical form control by expert systems and musical richness learning via neural models. Both subjective and objective experimental evaluations demonstrate that MeloForm generates melodies with precise musical form control with 97.79% accuracy, and outperforms baseline systems in terms of subjective evaluation score by 0.75, 0.50, 0.86 and 0.89 in structure, thematic, richness and overall quality, without any labelled musical form data. Besides, MeloForm can support various kinds of forms, such as verse and chorus form, rondo form, variational form, sonata form, etc.

cs.SD↗

arXiv2022

Tailoring Molecules for Protein Pockets: a Transformer-based Generative Solution for Structured-based Drug Design

Structure-based drug design is drawing growing attentions in computer-aided drug discovery. Compared with the virtual screening approach where a pre-defined library of compounds are computationally screened, de novo drug design based on the structure of a target protein can provide novel drug candidates. In this paper, we present a generative solution named TamGent (Target-aware molecule generator with Transformer) that can directly generate candidate drugs from scratch for a given target, overcoming the limits imposed by existing compound libraries. Following the Transformer framework (a state-of-the-art framework in deep learning), we design a variant of Transformer encoder to process 3D geometric information of targets and pre-train the Transformer decoder on 10 million compounds from PubChem for candidate drug generation. Systematical evaluation on candidate compounds generated for targets from DrugBank shows that both binding affinity and drugability are largely improved. TamGent outperforms previous baselines in terms of both effectiveness and efficiency. The method is further verified by generating candidate compounds for the SARS-CoV-2 main protease and the oncogenic mutant KRAS G12C. The results show that our method not only re-discovers previously verified drug molecules , but also generates novel molecules with better docking scores, expanding the compound pool and potentially leading to the discovery of novel drugs.

q-bio.BM↗

arXiv2022

FastSpeech 2: Fast and High-Quality End-to-End Text to Speech

Non-autoregressive text to speech (TTS) models such as FastSpeech can synthesize speech significantly faster than previous autoregressive models with comparable quality. The training of FastSpeech model relies on an autoregressive teacher model for duration prediction (to provide more information as input) and knowledge distillation (to simplify the data distribution in output), which can ease the one-to-many mapping problem (i.e., multiple speech variations correspond to the same text) in TTS. However, FastSpeech has several disadvantages: 1) the teacher-student distillation pipeline is complicated and time-consuming, 2) the duration extracted from the teacher model is not accurate enough, and the target mel-spectrograms distilled from teacher model suffer from information loss due to data simplification, both of which limit the voice quality. In this paper, we propose FastSpeech 2, which addresses the issues in FastSpeech and better solves the one-to-many mapping problem in TTS by 1) directly training the model with ground-truth target instead of the simplified output from teacher, and 2) introducing more variation information of speech (e.g., pitch, energy and more accurate duration) as conditional inputs. Specifically, we extract duration, pitch and energy from speech waveform and directly take them as conditional inputs in training and use predicted values in inference. We further design FastSpeech 2s, which is the first attempt to directly generate speech waveform from text in parallel, enjoying the benefit of fully end-to-end inference. Experimental results show that 1) FastSpeech 2 achieves a 3x training speed-up over FastSpeech, and FastSpeech 2s enjoys even faster inference speed; 2) FastSpeech 2 and 2s outperform FastSpeech in voice quality, and FastSpeech 2 can even surpass autoregressive models. Audio samples are available at https://speechresearch.github.io/fastspeech2/.

eess.AS↗

arXiv2022

Analyzing and Mitigating Interference in Neural Architecture Search

Weight sharing is a popular approach to reduce the cost of neural architecture search (NAS) by reusing the weights of shared operators from previously trained child models. However, the rank correlation between the estimated accuracy and ground truth accuracy of those child models is low due to the interference among different child models caused by weight sharing. In this paper, we investigate the interference issue by sampling different child models and calculating the gradient similarity of shared operators, and observe: 1) the interference on a shared operator between two child models is positively correlated with the number of different operators; 2) the interference is smaller when the inputs and outputs of the shared operator are more similar. Inspired by these two observations, we propose two approaches to mitigate the interference: 1) MAGIC-T: rather than randomly sampling child models for optimization, we propose a gradual modification scheme by modifying one operator between adjacent optimization steps to minimize the interference on the shared operators; 2) MAGIC-A: forcing the inputs and outputs of the operator across all child models to be similar to reduce the interference. Experiments on a BERT search space verify that mitigating interference via each of our proposed methods improves the rank correlation of super-pet and combining both methods can achieve better results. Our discovered architecture outperforms RoBERTa$_{\rm base}$ by 1.1 and 0.6 points and ELECTRA$_{\rm base}$ by 1.6 and 1.1 points on the dev and test set of GLUE benchmark. Extensive results on the BERT compression, reading comprehension and ImageNet task demonstrate the effectiveness and generality of our proposed methods.

cs.CL↗

arXiv2022

Deep Random Vortex Method for Simulation and Inference of Navier-Stokes Equations

Navier-Stokes equations are significant partial differential equations that describe the motion of fluids such as liquids and air. Due to the importance of Navier-Stokes equations, the development on efficient numerical schemes is important for both science and engineer. Recently, with the development of AI techniques, several approaches have been designed to integrate deep neural networks in simulating and inferring the fluid dynamics governed by incompressible Navier-Stokes equations, which can accelerate the simulation or inferring process in a mesh-free and differentiable way. In this paper, we point out that the capability of existing deep Navier-Stokes informed methods is limited to handle non-smooth or fractional equations, which are two critical situations in reality. To this end, we propose the \emph{Deep Random Vortex Method} (DRVM), which combines the neural network with a random vortex dynamics system equivalent to the Navier-Stokes equation. Specifically, the random vortex dynamics motivates a Monte Carlo based loss function for training the neural network, which avoids the calculation of derivatives through auto-differentiation. Therefore, DRVM not only can efficiently solve Navier-Stokes equations involving rough path, non-differentiable initial conditions and fractional operators, but also inherits the mesh-free and differentiable benefits of the deep-learning-based solver. We conduct experiments on the Cauchy problem, parametric solver learning, and the inverse problem of both 2-d and 3-d incompressible Navier-Stokes equations. The proposed method achieves accurate results for simulation and inference of Navier-Stokes equations. Especially for the cases that include singular initial conditions, DRVM significantly outperforms existing PINN method.

physics.flu-dyn↗

arXiv2022

Neural Operator with Regularity Structure for Modeling Dynamics Driven by SPDEs

Stochastic partial differential equations (SPDEs) are significant tools for modeling dynamics in many areas including atmospheric sciences and physics. Neural Operators, generations of neural networks with capability of learning maps between infinite-dimensional spaces, are strong tools for solving parametric PDEs. However, they lack the ability to modeling SPDEs which usually have poor regularity due to the driving noise. As the theory of regularity structure has achieved great successes in analyzing SPDEs and provides the concept model feature vectors that well-approximate SPDEs' solutions, we propose the Neural Operator with Regularity Structure (NORS) which incorporates the feature vectors for modeling dynamics driven by SPDEs. We conduct experiments on various of SPDEs including the dynamic Phi41 model and the 2d stochastic Navier-Stokes equation, and the results demonstrate that the NORS is resolution-invariant, efficient, and achieves one order of magnitude lower error with a modest amount of data.

cs.LG↗

arXiv2022

Inspector: Pixel-Based Automated Game Testing via Exploration, Detection, and Investigation

Deep reinforcement learning (DRL) has attracted much attention in automated game testing. Early attempts rely on game internal information for game space exploration, thus requiring deep integration with games, which is inconvenient for practical applications. In this work, we propose using only screenshots/pixels as input for automated game testing and build a general game testing agent, Inspector, that can be easily applied to different games without deep integration with games. In addition to covering all game space for testing, our agent tries to take human-like behaviors to interact with key objects in a game, since some bugs usually happen in player-object interactions. Inspector is based on purely pixel inputs and comprises three key modules: game space explorer, key object detector, and human-like object investigator. Game space explorer aims to explore the whole game space by using a curiosity-based reward function with pixel inputs. Key object detector aims to detect key objects in a game, based on a small number of labeled screenshots. Human-like object investigator aims to mimic human behaviors for investigating key objects via imitation learning. We conduct experiments on two popular video games: Shooter Game and Action RPG Game. Experiment results demonstrate the effectiveness of Inspector in exploring game space, detecting key objects, and investigating objects. Moreover, Inspector successfully discovers two potential bugs in those two games. The demo video of Inspector is available at https://github.com/Inspector-GameTesting/Inspector-GameTesting.

cs.AI↗

arXiv2022

Unified 2D and 3D Pre-Training of Molecular Representations

Molecular representation learning has attracted much attention recently. A molecule can be viewed as a 2D graph with nodes/atoms connected by edges/bonds, and can also be represented by a 3D conformation with 3-dimensional coordinates of all atoms. We note that most previous work handles 2D and 3D information separately, while jointly leveraging these two sources may foster a more informative representation. In this work, we explore this appealing idea and propose a new representation learning method based on a unified 2D and 3D pre-training. Atom coordinates and interatomic distances are encoded and then fused with atomic representations through graph neural networks. The model is pre-trained on three tasks: reconstruction of masked atoms and coordinates, 3D conformation generation conditioned on 2D graph, and 2D graph generation conditioned on 3D conformation. We evaluate our method on 11 downstream molecular property prediction tasks: 7 with 2D information only and 4 with both 2D and 3D information. Our method achieves state-of-the-art results on 10 tasks, and the average improvement on 2D-only tasks is 8.3%. Our method also achieves significant improvement on two 3D conformation generation tasks.

cs.LG↗

arXiv2022

ReLyMe: Improving Lyric-to-Melody Generation by Incorporating Lyric-Melody Relationships

Lyric-to-melody generation, which generates melody according to given lyrics, is one of the most important automatic music composition tasks. With the rapid development of deep learning, previous works address this task with end-to-end neural network models. However, deep learning models cannot well capture the strict but subtle relationships between lyrics and melodies, which compromises the harmony between lyrics and generated melodies. In this paper, we propose ReLyMe, a method that incorporates Relationships between Lyrics and Melodies from music theory to ensure the harmony between lyrics and melodies. Specifically, we first introduce several principles that lyrics and melodies should follow in terms of tone, rhythm, and structure relationships. These principles are then integrated into neural network lyric-to-melody models by adding corresponding constraints during the decoding process to improve the harmony between lyrics and melodies. We use a series of objective and subjective metrics to evaluate the generated melodies. Experiments on both English and Chinese song datasets show the effectiveness of ReLyMe, demonstrating the superiority of incorporating lyric-melody relationships from the music domain into neural lyric-to-melody generation.

cs.SD↗

arXiv2022

A Study of Syntactic Multi-Modality in Non-Autoregressive Machine Translation

It is difficult for non-autoregressive translation (NAT) models to capture the multi-modal distribution of target translations due to their conditional independence assumption, which is known as the "multi-modality problem", including the lexical multi-modality and the syntactic multi-modality. While the first one has been well studied, the syntactic multi-modality brings severe challenge to the standard cross entropy (XE) loss in NAT and is under studied. In this paper, we conduct a systematic study on the syntactic multi-modality problem. Specifically, we decompose it into short- and long-range syntactic multi-modalities and evaluate several recent NAT algorithms with advanced loss functions on both carefully designed synthesized datasets and real datasets. We find that the Connectionist Temporal Classification (CTC) loss and the Order-Agnostic Cross Entropy (OAXE) loss can better handle short- and long-range syntactic multi-modalities respectively. Furthermore, we take the best of both and design a new loss function to better handle the complicated syntactic multi-modality in real-world datasets. To facilitate practical usage, we provide a guide to use different loss functions for different kinds of syntactic multi-modality.

cs.CL↗

arXiv2022

SE(3) Equivariant Graph Neural Networks with Complete Local Frames

Group equivariance (e.g. SE(3) equivariance) is a critical physical symmetry in science, from classical and quantum physics to computational biology. It enables robust and accurate prediction under arbitrary reference transformations. In light of this, great efforts have been put on encoding this symmetry into deep neural networks, which has been shown to improve the generalization performance and data efficiency for downstream tasks. Constructing an equivariant neural network generally brings high computational costs to ensure expressiveness. Therefore, how to better trade-off the expressiveness and computational efficiency plays a core role in the design of the equivariant deep learning models. In this paper, we propose a framework to construct SE(3) equivariant graph neural networks that can approximate the geometric quantities efficiently. Inspired by differential geometry and physics, we introduce equivariant local complete frames to graph neural networks, such that tensor information at given orders can be projected onto the frames. The local frame is constructed to form an orthonormal basis that avoids direction degeneration and ensure completeness. Since the frames are built only by cross product operations, our method is computationally efficient. We evaluate our method on two tasks: Newton mechanics modeling and equilibrium molecule conformation generation. Extensive experimental results demonstrate that our model achieves the best or competitive performance in two types of datasets.

cs.CE↗

arXiv2022

Normalized/Clipped SGD with Perturbation for Differentially Private Non-Convex Optimization

By ensuring differential privacy in the learning algorithms, one can rigorously mitigate the risk of large models memorizing sensitive training data. In this paper, we study two algorithms for this purpose, i.e., DP-SGD and DP-NSGD, which first clip or normalize \textit{per-sample} gradients to bound the sensitivity and then add noise to obfuscate the exact information. We analyze the convergence behavior of these two algorithms in the non-convex optimization setting with two common assumptions and achieve a rate $\mathcal{O}\left(\sqrt[4]{\frac{d\log(1/δ)}{N^2ε^2}}\right)$ of the gradient norm for a $d$-dimensional model, $N$ samples and $(ε,δ)$-DP, which improves over previous bounds under much weaker assumptions. Specifically, we introduce a regularizing factor in DP-NSGD and show that it is crucial in the convergence proof and subtly controls the bias and noise trade-off. Our proof deliberately handles the per-sample gradient clipping and normalization that are specified for the private setting. Empirically, we demonstrate that these two algorithms achieve similar best accuracy while DP-NSGD is comparatively easier to tune than DP-SGD and hence may help further save the privacy budget when accounting the tuning effort.

cs.LG↗

arXiv2022

Supervised Off-Policy Ranking

Off-policy evaluation (OPE) is to evaluate a target policy with data generated by other policies. Most previous OPE methods focus on precisely estimating the true performance of a policy. We observe that in many applications, (1) the end goal of OPE is to compare two or multiple candidate policies and choose a good one, which is a much simpler task than precisely evaluating their true performance; and (2) there are usually multiple policies that have been deployed to serve users in real-world systems and thus the true performance of these policies can be known. Inspired by the two observations, in this work, we study a new problem, supervised off-policy ranking (SOPR), which aims to rank a set of target policies based on supervised learning by leveraging off-policy data and policies with known performance. We propose a method to solve SOPR, which learns a policy scoring model by minimizing a ranking loss of the training policies rather than estimating the precise policy performance. The scoring model in our method, a hierarchical Transformer based model, maps a set of state-action pairs to a score, where the state of each pair comes from the off-policy data and the action is taken by a target policy on the state in an offline manner. Extensive experiments on public datasets show that our method outperforms baseline methods in terms of rank correlation, regret value, and stability. Our code is publicly available at GitHub.

cs.LG↗

arXiv2022

Availability Attacks Create Shortcuts

Availability attacks, which poison the training data with imperceptible perturbations, can make the data \emph{not exploitable} by machine learning algorithms so as to prevent unauthorized use of data. In this work, we investigate why these perturbations work in principle. We are the first to unveil an important population property of the perturbations of these attacks: they are almost \textbf{linearly separable} when assigned with the target labels of the corresponding samples, which hence can work as \emph{shortcuts} for the learning objective. We further verify that linear separability is indeed the workhorse for availability attacks. We synthesize linearly-separable perturbations as attacks and show that they are as powerful as the deliberately crafted attacks. Moreover, such synthetic perturbations are much easier to generate. For example, previous attacks need dozens of hours to generate perturbations for ImageNet while our algorithm only needs several seconds. Our finding also suggests that the \emph{shortcut learning} is more widely present than previously believed as deep models would rely on shortcuts even if they are of an imperceptible scale and mixed together with the normal features. Our source code is published at \url{https://github.com/dayu11/Availability-Attacks-Create-Shortcuts}.

cs.LG↗

arXiv2022

Does Momentum Change the Implicit Regularization on Separable Data?

The momentum acceleration technique is widely adopted in many optimization algorithms. However, there is no theoretical answer on how the momentum affects the generalization performance of the optimization algorithms. This paper studies this problem by analyzing the implicit regularization of momentum-based optimization. We prove that on the linear classification problem with separable data and exponential-tailed loss, gradient descent with momentum (GDM) converges to the L2 max-margin solution, which is the same as vanilla gradient descent. That means gradient descent with momentum acceleration still converges to a low-complexity model, which guarantees their generalization. We then analyze the stochastic and adaptive variants of GDM (i.e., SGDM and deterministic Adam) and show they also converge to the L2 max-margin solution. Technically, to overcome the difficulty of the error accumulation in analyzing the momentum, we construct new potential functions to analyze the gap between the model parameter and the max-margin solution. Numerical experiments are conducted and support our theoretical results.

cs.LG↗

arXiv2022

NaturalSpeech: End-to-End Text to Speech Synthesis with Human-Level Quality

Text to speech (TTS) has made rapid progress in both academia and industry in recent years. Some questions naturally arise that whether a TTS system can achieve human-level quality, how to define/judge that quality and how to achieve it. In this paper, we answer these questions by first defining the human-level quality based on the statistical significance of subjective measure and introducing appropriate guidelines to judge it, and then developing a TTS system called NaturalSpeech that achieves human-level quality on a benchmark dataset. Specifically, we leverage a variational autoencoder (VAE) for end-to-end text to waveform generation, with several key modules to enhance the capacity of the prior from text and reduce the complexity of the posterior from speech, including phoneme pre-training, differentiable duration modeling, bidirectional prior/posterior modeling, and a memory mechanism in VAE. Experiment evaluations on popular LJSpeech dataset show that our proposed NaturalSpeech achieves -0.01 CMOS (comparative mean opinion score) to human recordings at the sentence level, with Wilcoxon signed rank test at p-level p >> 0.05, which demonstrates no statistically significant difference from human recordings for the first time on this dataset.

eess.AS↗

arXiv2022

Driving atomic structures of molecules, crystals, and complex systems with local similarity kernels

Accessing structures of molecules, crystals, and complex interfaces with atomic level details is vital to the understanding and engineering of materials, chemical reactions, and biochemical processes. Currently, determination of accurate atomic positions heavily relies on advanced experimental techniques that are difficult to access or quantum chemical calculations that are computationally intensive. We describe an efficient data-driven LOcal SImilarity Kernel Optimization (LOSIKO) approach to obtain atomic structures by matching embedded local atomic environments with that in databases followed by maximizing their similarity measures. We show that LOSIKO solely leverages on geometric data and can incorporate quantum chemical databases constructed under different approximations. By including known stable entries, chemically informed atomic structures of organic molecules, inorganic solids, defects, and complex interfaces can be obtained, with similar accuracy compared to the state-of-the-art quantum chemical approaches. In addition, we show that by carefully curating the databases, it is possible to obtain structures with bias towards target material features for inverse design.

physics.comp-ph↗

arXiv2022

METRO: Efficient Denoising Pretraining of Large Scale Autoencoding Language Models with Model Generated Signals

We present an efficient method of pretraining large-scale autoencoding language models using training signals generated by an auxiliary model. Originated in ELECTRA, this training strategy has demonstrated sample-efficiency to pretrain models at the scale of hundreds of millions of parameters. In this work, we conduct a comprehensive empirical study, and propose a recipe, namely "Model generated dEnoising TRaining Objective" (METRO), which incorporates some of the best modeling techniques developed recently to speed up, stabilize, and enhance pretrained language models without compromising model effectiveness. The resultant models, METRO-LM, consisting of up to 5.4 billion parameters, achieve new state-of-the-art on the GLUE, SuperGLUE, and SQuAD benchmarks. More importantly, METRO-LM are efficient in that they often outperform previous large models with significantly smaller model sizes and lower pretraining cost.

cs.LG↗