A 3D Generative Model for Structure-Based Drug Design

Shitong Luo Jiaqi Guan Jianzhu Ma Jian Peng

Conference on Neural Information Processing Systems (NeurIPS) 2021

Generating 3D molecules for protein binding sites. Learning the distribution of atom occurence in the 3D space.

[Slides]

Predicting Molecular Conformation via Dynamic Graph Score Matching

Shitong Luo* Chence Shi* Minkai Xu Jian Tang (* indicates equal contribution)

Conference on Neural Information Processing Systems (NeurIPS) 2021

Physically based generative modeling.

Score-Based Point Cloud Denoising

Shitong Luo Wei Hu

International Conference on Computer Vision (ICCV) 2021

Estimating the score of noisy point distributions for effective and robust point cloud denoising and beyond.

[Paper] [Code]

Learning Gradient Fields for Molecular Conformation Generation

Chence Shi* Shitong Luo* Minkai Xu Jian Tang (* indicates equal contribution)

International Conference on Machine Learning (ICML) 2021 Oral / Long Talk

End-to-end conformation sampling; Equivariant score matching.

[Paper] [Code] [Event]

Diffusion Probabilistic Models for 3D Point Cloud Generation

Shitong Luo Wei Hu

IEEE/CVF Conference on Computer Vision and Pattern Recognition (CVPR) 2021 Oral Best Paper Candidate

Inspired by the diffusion process in non-equilibrium thermodynamics; Markov chain; Competitive performance in generation and auto-encoding.

[Paper] [Code]

Differentiable Manifold Reconstruction for Point Cloud Denoising

Shitong Luo Wei Hu

ACM International Conference on Multimedia (ACM MM) 2020 Oral

Neural network architecture for point cloud denoising; Achieving state-of-the-art-performance; Surface-fitting based; Downsample-upsample scheme; Robust against high noise.

[Project Page] [Paper] [Code]