Exploring Chemical Space with Score-based Out-of-distribution Generation

Exploring Chemical Space with Score-based Out-of-distribution Generation

6 June 2022

Papers citing "Exploring Chemical Space with Score-based Out-of-distribution Generation"

19 / 19 papers shown

Title
Pretraining Generative Flow Networks with Inexpensive Rewards for Molecular Graph Generation Mohit Pandey G. Subbaraj Artem Cherkasov Martin Ester Emmanuel Bengio AI4CE 57 1 0 08 Mar 2025
GOLD: Graph Out-of-Distribution Detection via Implicit Adversarial Latent Generation Danny Wang Ruihong Qiu Guangdong Bai Zi Huang 51 0 0 09 Feb 2025
TurboHopp: Accelerated Molecule Scaffold Hopping with Consistency Models Kiwoong Yoo Owen Oertell Junhyun Lee Sanghoon Lee Jaewoo Kang 31 0 0 28 Oct 2024
MF-LAL: Drug Compound Generation Using Multi-Fidelity Latent Space Active Learning Peter Eckmann D. Wu G. Heinzelmann Michael K. Gilson Rose Yu AI4CE 40 0 0 15 Oct 2024
Chemistry-Inspired Diffusion with Non-Differentiable Guidance Yuchen Shen Chenhao Zhang Sijie Fu Chenghui Zhou Newell Washburn Barnabás Póczos 43 0 0 09 Oct 2024
Generative Flows on Synthetic Pathway for Drug Design Seonghwan Seo Minsu Kim Tony Shen Martin Ester Jinkyoo Park Sungsoo Ahn Woo Youn Kim 35 2 0 06 Oct 2024
Fragment-Masked Diffusion for Molecular Optimization Kun Li Xiantao Cai Jia Wu Shirui Pan Huiting Xu Bo Du Wenbin Hu 33 0 0 17 Aug 2024
Graph Representation Learning via Causal Diffusion for Out-of-Distribution Recommendation Chu Zhao Enneng Yang Yuliang Liang Pengxiang Lan Yuting Liu Jianzhe Zhao Guibing Guo Xingwei Wang OOD DiffM CML 48 5 0 01 Aug 2024
Design Editing for Offline Model-based Optimization Ye Yuan Youyuan Zhang Can Chen Haolun Wu Zixuan Li Jianmo Li James J. Clark Xue Liu 23 4 0 22 May 2024
Guided Multi-objective Generative AI to Enhance Structure-based Drug Design Amit Kadan Kevin Ryczko Erika Lloyd A. Roitberg Takeshi Yamazaki 82 0 0 20 May 2024
Discrete-state Continuous-time Diffusion for Graph Generation Zhe Xu Ruizhong Qiu Yuzhong Chen Huiyuan Chen Xiran Fan Menghai Pan Zhichen Zeng Mahashweta Das Hanghang Tong 27 8 0 19 May 2024
Identifying Semantic Component for Robust Molecular Property Prediction Zijian Li Zunhong Xu Ruichu Cai Zhenhui Yang Yuguang Yan Zhifeng Hao Guan-Hong Chen Kun Zhang 12 9 0 08 Nov 2023
Don't Play Favorites: Minority Guidance for Diffusion Models Soo Bin Um Suhyeon Lee Jong Chul Ye DiffM 11 21 0 29 Jan 2023
A 3D Generative Model for Structure-Based Drug Design Shitong Luo Jiaqi Guan Jianzhu Ma Jian-wei Peng DiffM 65 176 0 20 Mar 2022
A Conditional Point Diffusion-Refinement Paradigm for 3D Point Cloud Completion Zhaoyang Lyu Zhifeng Kong Xudong Xu Liang Pan Dahua Lin DiffM BDL 203 95 0 07 Dec 2021
DOCKSTRING: easy molecular docking yields better benchmarks for ligand design Miguel García-Ortegón G. Simm Austin Tripp José Miguel Hernández-Lobato A. Bender S. Bacallado 27 73 0 29 Oct 2021
GraphDF: A Discrete Flow Model for Molecular Graph Generation Youzhi Luo Keqiang Yan Shuiwang Ji DRL 157 185 0 01 Feb 2021
Graph Convolutional Policy Network for Goal-Directed Molecular Graph Generation Jiaxuan You Bowen Liu Rex Ying Vijay S. Pande J. Leskovec GNN 181 878 0 07 Jun 2018
Junction Tree Variational Autoencoder for Molecular Graph Generation Wengong Jin Regina Barzilay Tommi Jaakkola 208 1,205 0 12 Feb 2018