Geometric Latent Diffusion Models for 3D Molecule Generation

2 May 2023

Papers citing "Geometric Latent Diffusion Models for 3D Molecule Generation"

21 / 21 papers shown

Title
Convergence Of Consistency Model With Multistep Sampling Under General Data Assumptions Yiding Chen Yiyi Zhang Owen Oertell Wen Sun DiffM 26 0 0 06 May 2025
Hyperbolic Diffusion Recommender Model Meng Yuan Yutian Xiao Wei Chen Chu Zhao Deqing Wang Fuzhen Zhuang 30 0 0 02 Apr 2025
Towards Unified Latent Space for 3D Molecular Latent Diffusion Modeling Yanchen Luo Zhiyuan Liu Yi Zhao Sihang Li Kenji Kawaguchi Tat-Seng Chua X. Wang MedIm 57 0 0 19 Mar 2025
A Simple and Effective Reinforcement Learning Method for Text-to-Image Diffusion Fine-tuning Shashank Gupta Chaitanya Ahuja Tsung-Yu Lin Sreya Dutta Roy Harrie Oosterhuis Maarten de Rijke Satya Narayan Shukla 31 1 0 02 Mar 2025
NExT-Mol: 3D Diffusion Meets 1D Language Modeling for 3D Molecule Generation Zhiyuan Liu Yanchen Luo Han Huang Enzhi Zhang Sihang Li Junfeng Fang Yaorui Shi X. Wang Kenji Kawaguchi Tat-Seng Chua 94 3 0 18 Feb 2025
UniGEM: A Unified Approach to Generation and Property Prediction for Molecules Shikun Feng Yuyan Ni Yan Lu Zhi-Ming Ma Wei-Ying Ma Yanyan Lan 34 4 0 14 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
Geometric Representation Condition Improves Equivariant Molecule Generation Zian Li Cai Zhou Xiyuan Wang Xingang Peng Muhan Zhang 35 1 0 04 Oct 2024
Fragment-Masked Diffusion for Molecular Optimization Kun Li Xiantao Cai Jia Wu Bo Du Wenbin Hu Bo Du Wenbin Hu 30 0 0 17 Aug 2024
Repurformer: Transformers for Repurposing-Aware Molecule Generation Changhun Lee Gyumin Lee 30 0 0 16 Jul 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 24 8 0 19 May 2024
Equivariant Graph Neural Operator for Modeling 3D Dynamics Minkai Xu Jiaqi Han Aaron Lou Jean Kossaifi Arvind Ramanathan Kamyar Azizzadenesheli J. Leskovec Stefano Ermon A. Anandkumar AI4CE 14 16 0 19 Jan 2024
MoleCLUEs: Molecular Conformers Maximally In-Distribution for Predictive Models Michael R. Maser Natasa Tagasovska Jae Hyeon Lee Andrew Watkins 19 0 0 20 Jun 2023
Structure-based Drug Design with Equivariant Diffusion Models Arne Schneuing Yuanqi Du Charles Harris Arian R. Jamasb Ilia Igashov ... Pietro Lió Carla P. Gomes Max Welling Michael M. Bronstein B. Correia DiffM 13 189 0 24 Oct 2022
Diffusion-LM Improves Controllable Text Generation Xiang Lisa Li John Thickstun Ishaan Gulrajani Percy Liang Tatsunori B. Hashimoto AI4CE 163 768 0 27 May 2022
Protein Structure and Sequence Generation with Equivariant Denoising Diffusion Probabilistic Models N. Anand Tudor Achim DiffM 175 170 0 26 May 2022
Inverse design of 3d molecular structures with conditional generative neural networks Niklas W. A. Gebauer M. Gastegger Stefaan S. P. Hessmann Klaus-Robert Muller Kristof T. Schütt AI4CE 173 125 0 10 Sep 2021
E(3)-Equivariant Graph Neural Networks for Data-Efficient and Accurate Interatomic Potentials Simon L. Batzner Albert Musaelian Lixin Sun Mario Geiger J. Mailoa M. Kornbluth N. Molinari Tess E. Smidt Boris Kozinsky 183 1,218 0 08 Jan 2021
Auto-Encoding Molecular Conformations R. Winter Frank Noé Djork-Arné Clevert AI4CE 28 12 0 05 Jan 2021
Junction Tree Variational Autoencoder for Molecular Graph Generation Wengong Jin Regina Barzilay Tommi Jaakkola 208 1,205 0 12 Feb 2018
Pixel Recurrent Neural Networks Aaron van den Oord Nal Kalchbrenner Koray Kavukcuoglu SSeg GAN 219 2,391 0 25 Jan 2016