Harmonic Self-Conditioned Flow Matching for Multi-Ligand Docking and Binding Site Design

9 October 2023

Papers citing "Harmonic Self-Conditioned Flow Matching for Multi-Ligand Docking and Binding Site Design"

20 / 20 papers shown

Title
Path Gradients after Flow Matching Lorenz Vaitl Leon Klein 14 0 0 15 May 2025
polyGen: A Learning Framework for Atomic-level Polymer Structure Generation Ayush Jain Rampi Ramprasad 48 0 0 24 Apr 2025
Compositional Flows for 3D Molecule and Synthesis Pathway Co-design Tony Shen Seonghwan Seo Ross Irwin Kieran Didi Simon Olsson Woo Youn Kim Martin Ester 51 0 0 10 Apr 2025
dyAb: Flow Matching for Flexible Antibody Design with AlphaFold-driven Pre-binding Antigen Cheng Tan Yijie Zhang Zhangyang Gao Yufei Huang Haitao Lin Lirong Wu Fandi Wu Mathieu Blanchette Stan Z. Li AI4CE 46 0 0 01 Mar 2025
FlowDock: Geometric Flow Matching for Generative Protein-Ligand Docking and Affinity Prediction Alex Morehead Jianlin Cheng OOD 117 2 0 14 Dec 2024
Efficient Antibody Structure Refinement Using Energy-Guided SE(3) Flow Matching Jiying Zhang Zijing Liu Shengyuan Bai He Cao Yu Li Lei Zhang DiffM 37 1 0 22 Oct 2024
Efficient Generation of Molecular Clusters with Dual-Scale Equivariant Flow Matching Akshay Subramanian Shuhui Qu Cheol Woo Park Sulin Liu Janghwan Lee Rafael Gómez-Bombarelli 18 0 0 10 Oct 2024
EnzymeFlow: Generating Reaction-specific Enzyme Catalytic Pockets through Flow Matching and Co-Evolutionary Dynamics Chenqing Hua Yong Liu Dinghuai Zhang Odin Zhang Sitao Luan Kevin K. Yang Guy Wolf Doina Precup Shuangjia Zheng 43 6 0 01 Oct 2024
Transferable Boltzmann Generators Leon Klein Frank Noé 49 12 0 20 Jun 2024
Deep Learning for Protein-Ligand Docking: Are We There Yet? Alex Morehead Nabin Giri Jian Liu Jianlin Cheng Jianlin Cheng OOD 40 4 0 23 May 2024
Mixed Continuous and Categorical Flow Matching for 3D De Novo Molecule Generation Ian Dunn D. Koes BDL DiffM 46 11 0 30 Apr 2024
PROflow: An iterative refinement model for PROTAC-induced structure prediction Yiran Zhou Wenxian Shi Yuxuan Song Menghua Wu 40 1 0 10 Apr 2024
AlphaFold Meets Flow Matching for Generating Protein Ensembles Bowen Jing Bonnie Berger Tommi Jaakkola AI4CE 20 92 0 07 Feb 2024
SE(3)-Stochastic Flow Matching for Protein Backbone Generation A. Bose Tara Akhound-Sadegh Guillaume Huguet Kilian Fatras Jarrid Rector-Brooks Cheng-Hao Liu A. Nica Maksym Korablyov Michael M. Bronstein Alexander Tong DiffM 47 74 0 03 Oct 2023
A Systematic Survey in Geometric Deep Learning for Structure-based Drug Design Zaixin Zhang Jiaxian Yan Qi Liu Enhong Chen Marinka Zitnik 42 1 0 20 Jun 2023
Multisample Flow Matching: Straightening Flows with Minibatch Couplings Aram-Alexandre Pooladian Heli Ben-Hamu Carles Domingo-Enrich Brandon Amos Y. Lipman Ricky T. Q. Chen 60 126 0 28 Apr 2023
Stochastic Interpolants: A Unifying Framework for Flows and Diffusions M. S. Albergo Nicholas M. Boffi Eric Vanden-Eijnden DiffM 257 263 0 15 Mar 2023
DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking Gabriele Corso Hannes Stärk Bowen Jing Regina Barzilay Tommi Jaakkola DiffM 142 412 0 04 Oct 2022
PiFold: Toward effective and efficient protein inverse folding Zhangyang Gao Cheng Tan Pablo Chacón Stan Z. Li AI4CE 70 104 0 22 Sep 2022
Likelihood Training of Schrödinger Bridge using Forward-Backward SDEs Theory T. Chen Guan-Horng Liu Evangelos A. Theodorou DiffM OT 174 164 0 21 Oct 2021