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08/04/2023
VQGraph: Graph Vector-Quantization for Bridging GNNs and MLPs
Graph Neural Networks (GNNs) conduct message passing which aggregates lo...
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05/27/2023
MADiff: Offline Multi-agent Learning with Diffusion Models
Diffusion model (DM), as a powerful generative model, recently achieved ...
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05/02/2023
Geometric Latent Diffusion Models for 3D Molecule Generation
Generative models, especially diffusion models (DMs), have achieved prom...
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04/28/2023
MUDiff: Unified Diffusion for Complete Molecule Generation
We present a new model for generating molecular data by combining discre...
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04/25/2023
When Do Graph Neural Networks Help with Node Classification: Investigating the Homophily Principle on Node Distinguishability
Homophily principle, i.e. nodes with the same labels are more likely to ...
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05/15/2021
An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming
Predicting molecular conformations (or 3D structures) from molecular gra...
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05/09/2021
Learning Gradient Fields for Molecular Conformation Generation
We study a fundamental problem in computational chemistry known as molec...
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02/20/2021
Learning Neural Generative Dynamics for Molecular Conformation Generation
We study how to generate molecule conformations (i.e., 3D structures) fr...
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12/07/2020
Sobolev Wasserstein GAN
Wasserstein GANs (WGANs), built upon the Kantorovich-Rubinstein (KR) dua...
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12/05/2020
Reciprocal Supervised Learning Improves Neural Machine Translation
Despite the recent success on image classification, self-training has on...
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04/20/2020
Energy-Based Imitation Learning
We tackle a common scenario in imitation learning (IL), where agents try...
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04/05/2020
Discriminator Contrastive Divergence: Semi-Amortized Generative Modeling by Exploring Energy of the Discriminator
Generative Adversarial Networks (GANs) have shown great promise in model...
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04/03/2020
Infomax Neural Joint Source-Channel Coding via Adversarial Bit Flip
Although Shannon theory states that it is asymptotically optimal to sepa...
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03/28/2020
A Graph to Graphs Framework for Retrosynthesis Prediction
A fundamental problem in computational chemistry is to find a set of rea...
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01/26/2020