Flexible MOF Generation with Torsion-Aware Flow Matching

23 May 2025

Papers citing "Flexible MOF Generation with Torsion-Aware Flow Matching"

29 / 29 papers shown

Title
All-atom Diffusion Transformers: Unified generative modelling of molecules and materials Chaitanya K. Joshi Xiang Fu Yi-Lun Liao Vahe Gharakhanyan Benjamin Kurt Miller Anuroop Sriram Zachary W. Ulissi DiffM 131 7 0 05 Mar 2025
Proteina: Scaling Flow-based Protein Structure Generative Models Tomas Geffner Kieran Didi Zuobai Zhang Danny Reidenbach Zhonglin Cao ... Mario Geiger Christian Dallago E. Küçükbenli Arash Vahdat Karsten Kreis DiffM AI4CE 62 6 0 02 Mar 2025
MOFFlow: Flow Matching for Structure Prediction of Metal-Organic Frameworks N. Kim Seongsu Kim Minsu Kim Jinkyoo Park Sungsoo Ahn AI4CE 87 4 0 07 Oct 2024
FlowMM: Generating Materials with Riemannian Flow Matching Benjamin Kurt Miller Ricky T. Q. Chen Anuroop Sriram Brandon M. Wood 50 38 0 07 Jun 2024
Learning with 3D rotations, a hitchhiker's guide to SO(3) A. R. Geist Jonas Frey Mikel Zobro Anna Levina Georg Martius 3DH SSL 83 19 0 17 Apr 2024
Space Group Constrained Crystal Generation Rui Jiao Wenbing Huang Yu Liu Deli Zhao Yang Liu 38 34 0 06 Feb 2024
Improved motif-scaffolding with SE(3) flow matching Jason Yim Andrew Campbell Emile Mathieu Andrew Y. K. Foong Michael Gastegger ... Victor Garcia Satorras Bastiaan S. Veeling Frank Noé Regina Barzilay Tommi Jaakkola 40 36 0 08 Jan 2024
Equivariant Flow Matching with Hybrid Probability Transport Yuxuan Song Jingjing Gong Minkai Xu Ziyao Cao Yanyan Lan Stefano Ermon Hao Zhou Wei-Ying Ma DiffM 55 51 0 12 Dec 2023
Swallowing the Bitter Pill: Simplified Scalable Conformer Generation Yuyang Wang Ahmed A. A. Elhag Navdeep Jaitly J. Susskind Miguel Angel Bautista DiffM 56 22 0 27 Nov 2023
MOFDiff: Coarse-grained Diffusion for Metal-Organic Framework Design Xiang Fu Tian Xie Andrew S. Rosen Tommi Jaakkola Jake A. Smith DiffM 52 11 0 16 Oct 2023
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 59 80 0 03 Oct 2023
Crystal Structure Prediction by Joint Equivariant Diffusion Rui Jiao Wen-bing Huang Peijia Lin Jiaqi Han Pin Chen Yutong Lu Yang Liu DiffM 55 66 0 30 Jul 2023
DiffPack: A Torsional Diffusion Model for Autoregressive Protein Side-Chain Packing Yang Zhang Zuobai Zhang Bozitao Zhong Sanchit Misra Jian Tang DiffM 44 34 0 01 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 74 139 0 28 Apr 2023
Flow Matching on General Geometries Ricky T. Q. Chen Y. Lipman AI4CE 75 77 0 07 Feb 2023
SE(3) diffusion model with application to protein backbone generation Jason Yim Brian L. Trippe Valentin De Bortoli Emile Mathieu Arnaud Doucet Regina Barzilay Tommi Jaakkola DiffM 48 203 0 05 Feb 2023
Improving and generalizing flow-based generative models with minibatch optimal transport Alexander Tong Kilian Fatras Nikolay Malkin G. Huguet Yanlei Zhang Jarrid Rector-Brooks Guy Wolf Yoshua Bengio OOD DiffM OT 92 268 0 01 Feb 2023
Flow Matching for Generative Modeling Y. Lipman Ricky T. Q. Chen Heli Ben-Hamu Maximilian Nickel Matt Le OOD 143 1,189 0 06 Oct 2022
DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking Gabriele Corso Hannes Stärk Bowen Jing Regina Barzilay Tommi Jaakkola DiffM 192 426 0 04 Oct 2022
Flow Straight and Fast: Learning to Generate and Transfer Data with Rectified Flow Xingchao Liu Chengyue Gong Qiang Liu OOD 134 960 0 07 Sep 2022
Torsional Diffusion for Molecular Conformer Generation Bowen Jing Gabriele Corso Jeffrey Chang Regina Barzilay Tommi Jaakkola DiffM BDL 69 266 0 01 Jun 2022
Crystal Diffusion Variational Autoencoder for Periodic Material Generation Tian Xie Xiang Fu O. Ganea Regina Barzilay Tommi Jaakkola DiffM BDL 222 238 0 12 Oct 2021
Deep Regression on Manifolds: A 3D Rotation Case Study Romain Brégier 3DH 48 53 0 30 Mar 2021
An Analysis of SVD for Deep Rotation Estimation J. Levinson Carlos Esteves Kefan Chen Noah Snavely Angjoo Kanazawa Afshin Rostamizadeh A. Makadia 63 91 0 25 Jun 2020
Molecular Transformer - A Model for Uncertainty-Calibrated Chemical Reaction Prediction P. Schwaller Teodoro Laino John McGuinness A. Horváth Constantine Bekas A. Lee 98 730 0 06 Nov 2018
Neural Ordinary Differential Equations T. Chen Yulia Rubanova J. Bettencourt David Duvenaud AI4CE 286 5,024 0 19 Jun 2018
AllenNLP: A Deep Semantic Natural Language Processing Platform Matt Gardner Joel Grus Mark Neumann Oyvind Tafjord Pradeep Dasigi Nelson F. Liu Matthew E. Peters Michael Schmitz Luke Zettlemoyer VLM 59 1,280 0 20 Mar 2018
Attention Is All You Need Ashish Vaswani Noam M. Shazeer Niki Parmar Jakob Uszkoreit Llion Jones Aidan Gomez Lukasz Kaiser Illia Polosukhin 3DV 526 129,831 0 12 Jun 2017
Gaussian Error Linear Units (GELUs) Dan Hendrycks Kevin Gimpel 163 4,958 0 27 Jun 2016