All-atom Diffusion Transformers: Unified generative modelling of molecules and materials

5 March 2025

Papers citing "All-atom Diffusion Transformers: Unified generative modelling of molecules and materials"

50 / 50 papers shown

Title
Flexible MOF Generation with Torsion-Aware Flow Matching N. Kim Seongsu Kim Sungsoo Ahn AI4CE 61 0 0 23 May 2025
Materials Generation in the Era of Artificial Intelligence: A Comprehensive Survey Zhixun Li Bin Cao Rui Jiao Liang Wang Ding Wang ... Qiang Liu Yu Rong Liang Wang Tong-yi Zhang Jeffrey Xu Yu 3DV AI4CE 62 0 0 22 May 2025
Scalable Autoregressive 3D Molecule Generation Austin H. Cheng Chong Sun Alán Aspuru-Guzik 48 0 0 20 May 2025
Building-Block Aware Generative Modeling for 3D Crystals of Metal Organic Frameworks Chenru Duan Aditya Nandy Sizhan Liu Yuanqi Du Liu He Yi Qu Haojun Jia Jin-Hu Dou AI4CE 52 0 0 13 May 2025
polyGen: A Learning Framework for Atomic-level Polymer Structure Generation Ayush Jain Rampi Ramprasad 95 0 0 24 Apr 2025
FlowLLM: Flow Matching for Material Generation with Large Language Models as Base Distributions Anuroop Sriram Benjamin Kurt Miller Ricky T. Q. Chen Brandon M. Wood AI4CE 52 16 0 30 Oct 2024
WorldSimBench: Towards Video Generation Models as World Simulators Yiran Qin Zhelun Shi Jiwen Yu Xijun Wang Enshen Zhou ... Lu Sheng Jing Shao Junlin Wu Wanli Ouyang Ruimao Zhang EGVM VGen 162 413 0 23 Oct 2024
FlowMM: Generating Materials with Riemannian Flow Matching Benjamin Kurt Miller Ricky T. Q. Chen Anuroop Sriram Brandon M. Wood 48 38 0 07 Jun 2024
Scaling Rectified Flow Transformers for High-Resolution Image Synthesis Patrick Esser Sumith Kulal A. Blattmann Rahim Entezari Jonas Muller ... Zion English Kyle Lacey Alex Goodwin Yannik Marek Robin Rombach DiffM 216 1,244 0 05 Mar 2024
Generative Flows on Discrete State-Spaces: Enabling Multimodal Flows with Applications to Protein Co-Design Andrew Campbell Jason Yim Regina Barzilay Tom Rainforth Tommi Jaakkola AI4CE 87 111 0 07 Feb 2024
Fine-Tuned Language Models Generate Stable Inorganic Materials as Text Nate Gruver Anuroop Sriram Andrea Madotto A. Wilson C. L. Zitnick Zachary W. Ulissi 42 60 0 06 Feb 2024
SiT: Exploring Flow and Diffusion-based Generative Models with Scalable Interpolant Transformers Nanye Ma Mark Goldstein M. S. Albergo Nicholas M. Boffi Eric Vanden-Eijnden Saining Xie DiffM 80 186 0 16 Jan 2024
A Hitchhiker's Guide to Geometric GNNs for 3D Atomic Systems Alexandre Duval Simon Mathis Chaitanya K. Joshi Victor Schmidt Santiago Miret Fragkiskos D. Malliaros Taco S. Cohen Pietro Lio Yoshua Bengio Michael M. Bronstein 3DV AI4CE 103 69 0 12 Dec 2023
MatterGen: a generative model for inorganic materials design Claudio Zeni Robert Pinsler Daniel Zügner Andrew Fowler Matthew Horton ... Han Yang Hongxia Hao Jielan Li Ryota Tomioka Tian Xie 32 101 0 06 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
Symphony: Symmetry-Equivariant Point-Centered Spherical Harmonics for Molecule Generation Ameya Daigavane Song Kim Mario Geiger Tess E. Smidt 40 9 0 27 Nov 2023
From Molecules to Materials: Pre-training Large Generalizable Models for Atomic Property Prediction Nima Shoghi Adeesh Kolluru John R. Kitchin Zachary W. Ulissi C. L. Zitnick Brandon M. Wood AI4CE 44 33 0 25 Oct 2023
Scalable Diffusion for Materials Generation Mengjiao Yang KwangHwan Cho Amil Merchant Pieter Abbeel Dale Schuurmans Igor Mordatch E. D. Cubuk 57 41 0 18 Oct 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
Navigating the Design Space of Equivariant Diffusion-Based Generative Models for De Novo 3D Molecule Generation Tuan Le Julian Cremer Frank Noé Djork-Arné Clevert Kristof T. Schütt DiffM 47 30 0 29 Sep 2023
Emu: Enhancing Image Generation Models Using Photogenic Needles in a Haystack Xiaoliang Dai Ji Hou Chih-Yao Ma Sam S. Tsai Jialiang Wang ... Roshan Sumbaly Vignesh Ramanathan Zijian He Peter Vajda Devi Parikh VLM 81 202 0 27 Sep 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
AbDiffuser: Full-Atom Generation of in vitro Functioning Antibodies Karolis Martinkus J. Ludwiczak Kyunghyun Cho Weishao Lian J. Lafrance-Vanasse ... A. Rajpal Yongpeng Wu Richard Bonneau Vladimir Gligorijević Andreas Loukas DiffM 54 40 0 28 Jul 2023
Llama 2: Open Foundation and Fine-Tuned Chat Models Hugo Touvron Louis Martin Kevin R. Stone Peter Albert Amjad Almahairi ... Sharan Narang Aurelien Rodriguez Robert Stojnic Sergey Edunov Thomas Scialom AI4MH ALM 249 11,636 0 18 Jul 2023
EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations Yidong Liao Brandon M. Wood Abhishek Das Tess E. Smidt 72 144 0 21 Jun 2023
3D molecule generation by denoising voxel grids Pedro H. O. Pinheiro Joshua Rackers J. Kleinhenz Michael R. Maser Omar Mahmood Andrew Watkins Stephen Ra Vishnu Sresht Saeed Saremi DiffM 48 22 0 13 Jun 2023
Language models can generate molecules, materials, and protein binding sites directly in three dimensions as XYZ, CIF, and PDB files Daniel Flam-Shepherd Alán Aspuru-Guzik 88 56 0 09 May 2023
Geometric Latent Diffusion Models for 3D Molecule Generation Minkai Xu Alexander Powers R. Dror Stefano Ermon J. Leskovec DiffM AI4CE 89 142 0 02 May 2023
MiDi: Mixed Graph and 3D Denoising Diffusion for Molecule Generation Clément Vignac Nagham Osman Laura Toni P. Frossard DiffM 62 52 0 17 Feb 2023
Adding Conditional Control to Text-to-Image Diffusion Models Lvmin Zhang Anyi Rao Maneesh Agrawala AI4CE 84 4,015 1 10 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 45 203 0 05 Feb 2023
On the Expressive Power of Geometric Graph Neural Networks Chaitanya K. Joshi Cristian Bodnar Simon Mathis Taco Cohen Pietro Liò 72 88 0 23 Jan 2023
Scalable Diffusion Models with Transformers William S. Peebles Saining Xie GNN 70 2,182 0 19 Dec 2022
Structure-based Drug Design with Equivariant Diffusion Models Arne Schneuing Yuanqi Du Charles Harris Arian R. Jamasb Ilia Igashov ... Pietro Lio Carla P. Gomes Max Welling Michael M. Bronstein B. Correia DiffM 69 210 0 24 Oct 2022
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
Classifier-Free Diffusion Guidance Jonathan Ho Tim Salimans FaML 131 3,830 0 26 Jul 2022
Equivariant Diffusion for Molecule Generation in 3D Emiel Hoogeboom Victor Garcia Satorras Clément Vignac Max Welling DiffM 87 594 0 31 Mar 2022
High-Resolution Image Synthesis with Latent Diffusion Models Robin Rombach A. Blattmann Dominik Lorenz Patrick Esser Bjorn Ommer 3DV 298 15,081 0 20 Dec 2021
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
Score-based Generative Modeling in Latent Space Arash Vahdat Karsten Kreis Jan Kautz DiffM 39 667 0 10 Jun 2021
Diffusion Models Beat GANs on Image Synthesis Prafulla Dhariwal Alex Nichol 150 7,639 0 11 May 2021
E(n) Equivariant Graph Neural Networks Victor Garcia Satorras Emiel Hoogeboom Max Welling 71 997 0 19 Feb 2021
Denoising Diffusion Probabilistic Models Jonathan Ho Ajay Jain Pieter Abbeel DiffM 386 17,550 0 19 Jun 2020
GEOM: Energy-annotated molecular conformations for property prediction and molecular generation Simon Axelrod Rafael Gómez-Bombarelli 3DV AI4CE 57 214 0 09 Jun 2020
Decision-Making with Auto-Encoding Variational Bayes Romain Lopez Pierre Boyeau Nir Yosef Michael I. Jordan Jeffrey Regier BDL 259 10,591 0 17 Feb 2020
Generative Modeling by Estimating Gradients of the Data Distribution Yang Song Stefano Ermon SyDa DiffM 193 3,803 0 12 Jul 2019
Attention Is All You Need Ashish Vaswani Noam M. Shazeer Niki Parmar Jakob Uszkoreit Llion Jones Aidan Gomez Lukasz Kaiser Illia Polosukhin 3DV 519 129,831 0 12 Jun 2017
MoleculeNet: A Benchmark for Molecular Machine Learning Zhenqin Wu Bharath Ramsundar Evan N. Feinberg Joseph Gomes C. Geniesse Aneesh S. Pappu K. Leswing Vijay S. Pande OOD 304 1,808 0 02 Mar 2017
Deep Unsupervised Learning using Nonequilibrium Thermodynamics Jascha Narain Sohl-Dickstein Eric A. Weiss Niru Maheswaranathan Surya Ganguli SyDa DiffM 219 6,780 0 12 Mar 2015