Geometry-Complete Diffusion for 3D Molecule Generation and Optimization

8 February 2023

Papers citing "Geometry-Complete Diffusion for 3D Molecule Generation and Optimization"

17 / 17 papers shown

Title
GEOM-Drugs Revisited: Toward More Chemically Accurate Benchmarks for 3D Molecule Generation Filipp Nikitin Ian Dunn D. Koes Olexandr Isayev 39 0 0 30 Apr 2025
Unified Guidance for Geometry-Conditioned Molecular Generation Sirine Ayadi Leon Hetzel Johanna Sommer Fabian J. Theis Stephan Günnemann 30 0 0 05 Jan 2025
Geometric Representation Condition Improves Equivariant Molecule Generation Zian Li Cai Zhou Xiyuan Wang Xingang Peng Muhan Zhang 37 1 0 04 Oct 2024
Generative Aerodynamic Design with Diffusion Probabilistic Models Thomas Wagenaar Simone Mancini Andrés Mateo-Gabín DiffM AI4CE 27 0 0 20 Sep 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
$Diffusion Models in $\textit{De Novo}$ Drug Design$ Diffusion Models in $\textit{De Novo}$ Drug Design Amira Alakhdar Barnabás Póczos Newell Washburn MedIm 21 11 0 07 Jun 2024
Response Matching for generating materials and molecules Bingqing Cheng DiffM 14 1 0 15 May 2024
Geometric Latent Diffusion Models for 3D Molecule Generation Minkai Xu Alexander Powers R. Dror Stefano Ermon J. Leskovec DiffM AI4CE 45 131 0 02 May 2023
DiffBP: Generative Diffusion of 3D Molecules for Target Protein Binding Haitao Lin Yufei Huang Odin Zhang Siqi Ma Meng Liu X. Li Lirong Wu Shuiwang Ji Tingjun Hou Stan Z. Li DiffM 6 59 0 21 Nov 2022
DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking Gabriele Corso Hannes Stärk Bowen Jing Regina Barzilay Tommi Jaakkola DiffM 130 399 0 04 Oct 2022
Learning to Learn with Generative Models of Neural Network Checkpoints William S. Peebles Ilija Radosavovic Tim Brooks Alexei A. Efros Jitendra Malik UQCV 64 64 0 26 Sep 2022
Protein Structure and Sequence Generation with Equivariant Denoising Diffusion Probabilistic Models N. Anand Tudor Achim DiffM 175 170 0 26 May 2022
Geometric Transformers for Protein Interface Contact Prediction Alex Morehead Chen Chen Jianlin Cheng 26 28 0 06 Oct 2021
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
Geometric Deep Learning: Grids, Groups, Graphs, Geodesics, and Gauges M. Bronstein Joan Bruna Taco S. Cohen Petar Velivcković GNN 163 1,095 0 27 Apr 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 188 1,218 0 08 Jan 2021
Junction Tree Variational Autoencoder for Molecular Graph Generation Wengong Jin Regina Barzilay Tommi Jaakkola 208 1,329 0 12 Feb 2018