Search Results for author: Jiaqi Guan

Found 9 papers, 4 papers with code

Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets

1 code implementation15 May 2022 Xingang Peng, Shitong Luo, Jiaqi Guan, Qi Xie, Jian Peng, Jianzhu Ma

Deep generative models have achieved tremendous success in designing novel drug molecules in recent years.

Equivariant Point Cloud Analysis via Learning Orientations for Message Passing

1 code implementation28 Mar 2022 Shitong Luo, Jiahan Li, Jiaqi Guan, Yufeng Su, Chaoran Cheng, Jian Peng, Jianzhu Ma

In this work, we propose a novel and simple framework to achieve equivariance for point cloud analysis based on the message passing (graph neural network) scheme.

A 3D Molecule Generative Model for Structure-Based Drug Design

1 code implementation20 Mar 2022 Shitong Luo, Jiaqi Guan, Jianzhu Ma, Jian Peng

In this paper, we propose a 3D generative model that generates molecules given a designated 3D protein binding site.

Directed Weight Neural Networks for Protein Structure Representation Learning

no code implementations28 Jan 2022 Jiahan Li, Shitong Luo, Congyue Deng, Chaoran Cheng, Jiaqi Guan, Leonidas Guibas, Jian Peng, Jianzhu Ma

In this work, we propose the Directed Weight Neural Network for better capturing geometric relations among different amino acids.

Representation Learning

A 3D Generative Model for Structure-Based Drug Design

1 code implementation NeurIPS 2021 Shitong Luo, Jiaqi Guan, Jianzhu Ma, Jian Peng

In this paper, we propose a 3D generative model that generates molecules given a designated 3D protein binding site.

Neural Energy Minimization for Molecular Conformation Optimization

no code implementations ICLR 2022 Jiaqi Guan, Wesley Wei Qian, Qiang Liu, Wei-Ying Ma, Jianzhu Ma, Jian Peng

Assuming different forms of the underlying potential energy function, we can not only reinterpret and unify many of the existing models but also derive new variants of SE(3)-equivariant neural networks in a principled manner.

Generative Hybrid Representations for Activity Forecasting with No-Regret Learning

no code implementations CVPR 2020 Jiaqi Guan, Ye Yuan, Kris M. Kitani, Nicholas Rhinehart

Automatically reasoning about future human behaviors is a difficult problem but has significant practical applications to assistive systems.

Generation of Synthetic Electronic Medical Record Text

no code implementations6 Dec 2018 Jiaqi Guan, Runzhe Li, Sheng Yu, Xuegong Zhang

It can also be used as a data augmentation method to assist studies based on real EMR data.

Data Augmentation

Energy-efficient Amortized Inference with Cascaded Deep Classifiers

no code implementations10 Oct 2017 Jiaqi Guan, Yang Liu, Qiang Liu, Jian Peng

Deep neural networks have been remarkable successful in various AI tasks but often cast high computation and energy cost for energy-constrained applications such as mobile sensing.

Image Classification

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