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Eric Qu

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4 papers

2 author rows

TMLR Journal 2024 Journal Article

Autoencoding Hyperbolic Representation for Adversarial Generation

Eric Qu
Dongmian Zou

With the recent advance of geometric deep learning, neural networks have been extensively used for data in non-Euclidean domains. In particular, hyperbolic neural networks have proved successful in processing hierarchical information of data. However, many hyperbolic neural networks are numerically unstable during training, which precludes using complex architectures. This crucial problem makes it difficult to build hyperbolic generative models for real and complex data. In this work, we propose a hyperbolic generative network in which we design novel architecture and layers to improve stability in training. Our proposed network contains a hyperbolic autoencoder (AE) that produces hyperbolic embedding for input data and a hyperbolic generative adversarial network (GAN) for generating the hyperbolic latent embedding of the AE from simple noise. Our generator inherits the decoder from the AE and the generator from the GAN. Our architecture fosters expressive and numerically stable representation in the hyperbolic space. Theoretically, we validate the training of GAN in the hyperbolic space, and prove stability of our hyperbolic layers used in the AE. Experiments show that our model is capable of generating tree-like graphs as well as complex molecular data with comparable structure-related performance.

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ICLR Conference 2024 Conference Paper

CNN Kernels Can Be the Best Shapelets

Eric Qu
Yansen Wang
Xufang Luo
Wenqiang He
Kan Ren
Dongsheng Li 0002

Shapelets and CNN are two typical approaches to model time series. Shapelets aim at finding a set of sub-sequences that extract feature-based interpretable shapes, but may suffer from accuracy and efficiency issues. CNN performs well by encoding sequences with a series of hidden representations, but lacks interpretability. In this paper, we demonstrate that shapelets are essentially equivalent to a specific type of CNN kernel with a squared norm and pooling. Based on this finding, we propose ShapeConv, an interpretable CNN layer with its kernel serving as shapelets to conduct time-series modeling tasks in both supervised and unsupervised settings. By incorporating shaping regularization, we enforce the similarity for maximum interpretability. We also find human knowledge can be easily injected to ShapeConv by adjusting its initialization and model performance is boosted with it. Experiments show that ShapeConv can achieve state-of-the-art performance on time-series benchmarks without sacrificing interpretability and controllability.

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NeurIPS Conference 2024 Conference Paper

The Importance of Being Scalable: Improving the Speed and Accuracy of Neural Network Interatomic Potentials Across Chemical Domains

Eric Qu
Aditi S. Krishnapriyan

Scaling has been a critical factor in improving model performance and generalization across various fields of machine learning. It involves how a model’s performance changes with increases in model size or input data, as well as how efficiently computational resources are utilized to support this growth. Despite successes in scaling other types of machine learning models, the study of scaling in Neural Network Interatomic Potentials (NNIPs) remains limited. NNIPs act as surrogate models for ab initio quantum mechanical calculations, predicting the energy and forces between atoms in molecules and materials based on atomic configurations. The dominant paradigm in this field is to incorporate numerous physical domain constraints into the model, such as symmetry constraints like rotational equivariance. We contend that these increasingly complex domain constraints inhibit the scaling ability of NNIPs, and such strategies are likely to cause model performance to plateau in the long run. In this work, we take an alternative approach and start by systematically studying NNIP scaling properties and strategies. Our findings indicate that scaling the model through attention mechanisms is both efficient and improves model expressivity. These insights motivate us to develop an NNIP architecture designed for scalability: the Efficiently Scaled Attention Interatomic Potential (EScAIP). EScAIP leverages a novel multi-head self-attention formulation within graph neural networks, applying attention at the neighbor-level representations. Implemented with highly-optimized attention GPU kernels, EScAIP achieves substantial gains in efficiency---at least 10x speed up in inference time, 5x less in memory usage---compared to existing NNIP models. EScAIP also achieves state-of-the-art performance on a wide range of datasets including catalysts (OC20 and OC22), molecules (SPICE), and materials (MPTrj). After training EScAIP, we test its ability to learn rotational equivariance by predicting forces on new, unseen atomistic systems before and after rotation. The model's force predictions exactly match the rotated forces, suggesting that it has precisely learned rotational equivariance. Finally, we emphasize that our approach should be thought of as a philosophy rather than a specific model, representing a proof-of-concept towards developing general-purpose NNIPs that achieve better expressivity through scaling, and continue to scale efficiently with increased computational resources and training data.

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ICLR Conference 2023 Conference Paper

Data Continuity Matters: Improving Sequence Modeling with Lipschitz Regularizer

Eric Qu
Xufang Luo
Dongsheng Li 0002

Sequence modeling is a core problem in machine learning, and various neural networks have been designed to process different types of sequence data. However, few attempts have been made to understand the inherent data property of sequence data, neglecting the critical factor that may significantly affect the performance of sequence modeling. In this paper, we theoretically and empirically analyze a generic property of sequence data, i.e., continuity, and connect this property with the performance of deep models. First, we empirically observe that different kinds of models for sequence modeling prefer data with different continuity. Then, we theoretically analyze the continuity preference of different models in both time and frequency domains. To further utilize continuity to improve sequence modeling, we propose a simple yet effective Lipschitz Regularizer, that can flexibly adjust data continuity according to model preferences, and bring very little extra computational cost. Extensive experiments on various tasks demonstrate that altering data continuity via Lipschitz Regularizer can largely improve the performance of many deep models for sequence modeling.

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