Crystal Structure Prediction by Joint Equivariant Diffusion

30 July 2023

Yang Liu

Papers citing "Crystal Structure Prediction by Joint Equivariant Diffusion"

38 / 38 papers shown

Title
Space Group Equivariant Crystal Diffusion Rees Chang Angela Pak Alex Guerra Ni Zhan Nick Richardson Elif Ertekin Ryan P. Adams 5 0 0 16 May 2025
polyGen: A Learning Framework for Atomic-level Polymer Structure Generation Ayush Jain Rampi Ramprasad 43 0 0 24 Apr 2025
CRYSIM: Prediction of Symmetric Structures of Large Crystals with GPU-based Ising Machines Chen Liang Diptesh Das Jiang Guo R. Tamura Zetian Mao Koji Tsuda 24 0 0 09 Apr 2025
Siamese Foundation Models for Crystal Structure Prediction Liming Wu Wenbing Huang Rui Jiao Jianxing Huang Liwei Liu ... Hao Sun Yang Liu F. Sun Yuxiang Ren J. Wen 50 0 0 13 Mar 2025
UniGenX: Unified Generation of Sequence and Structure with Autoregressive Diffusion Gongbo Zhang Y. Li Renqian Luo Pipi Hu Zeru Zhao ... Maik Riechert Li-ming Yuan Lei Chen Haiguang Liu Tao Qin DiffM 46 0 0 09 Mar 2025
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 53 4 0 05 Mar 2025
CrystalFramer: Rethinking the Role of Frames for SE(3)-Invariant Crystal Structure Modeling Yusei Ito Tatsunori Taniai Ryo Igarashi Yoshitaka Ushiku K. Ono 60 0 0 04 Mar 2025
Pre-training Graph Neural Networks with Structural Fingerprints for Materials Discovery Shuyi Jia Shitij Govil Manav Ramprasad Victor Fung AI4CE 64 1 0 03 Mar 2025
Periodic Materials Generation using Text-Guided Joint Diffusion Model Kishalay Das Subhojyoti Khastagir Pawan Goyal Seung-Cheol Lee S. Bhattacharjee Niloy Ganguly DiffM 34 0 0 01 Mar 2025
Invariant Tokenization of Crystalline Materials for Language Model Enabled Generation Keqiang Yan Xiner Li Hongyi Ling Kenna Ashen Carl N. Edwards ... Marinka Zitnik Heng Ji Xiaofeng Qian X. Qian Shuiwang Ji 33 2 0 28 Feb 2025
SymmCD: Symmetry-Preserving Crystal Generation with Diffusion Models Daniel Levy Siba Smarak Panigrahi Sékou-Oumar Kaba Qiang Zhu Kin Long Kelvin Lee Mikhail Galkin Santiago Miret Siamak Ravanbakhsh 203 11 0 05 Feb 2025
$deCIFer: Crystal Structure Prediction from Powder Diffraction Data using Autoregressive Language Models$ deCIFer: Crystal Structure Prediction from Powder Diffraction Data using Autoregressive Language Models Frederik L. Johansen Ulrik Friis-Jensen Erik B. Dam Kirsten M. Ø. Jensen Rocío Mercado Raghavendra Selvan 83 0 0 04 Feb 2025
Open Materials Generation with Stochastic Interpolants Philipp Hoellmer Thomas Egg Maya M. Martirossyan Eric Fuemmeler Amit Gupta ... George Karypis Mark K. Transtrum Richard G. Hennig E. Tadmor Stefano Martiniani AI4CE 92 0 0 04 Feb 2025
Establishing baselines for generative discovery of inorganic crystals N. Szymanski Christopher J. Bartel 40 1 0 04 Jan 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 39 14 0 30 Oct 2024
MatExpert: Decomposing Materials Discovery by Mimicking Human Experts Qianggang Ding Santiago Miret Bang Liu MoE 32 7 0 26 Oct 2024
Are High-Degree Representations Really Unnecessary in Equivariant Graph Neural Networks? Jiacheng Cen Anyi Li Ning Lin Yuxiang Ren Zihe Wang Wenbing Huang 40 2 0 15 Oct 2024
Adaptive Constraint Integration for Simultaneously Optimizing Crystal Structures with Multiple Targeted Properties Akihiro Fujii Yoshitaka Ushiku Koji Shimizu Anh Khoa Augustin Lu S. Watanabe 28 0 0 11 Oct 2024
MOFFlow: Flow Matching for Structure Prediction of Metal-Organic Frameworks N. Kim Seongsu Kim Minsu Kim Jinkyoo Park Sungsoo Ahn AI4CE 41 0 0 07 Oct 2024
Exploring Selective Layer Fine-Tuning in Federated Learning Yuchang Sun Yuexiang Xie Bolin Ding Yaliang Li Jun Zhang FedML 30 2 0 28 Aug 2024
Multi-physics Simulation Guided Generative Diffusion Models with Applications in Fluid and Heat Dynamics Naichen Shi Hao Yan Shenghan Guo Raed Al Kontar DiffM AI4CE 38 0 0 25 Jul 2024
Generative Inverse Design of Crystal Structures via Diffusion Models with Transformers Izumi Takahara Kiyou Shibata Teruyasu Mizoguchi DiffM AI4CE 34 2 0 13 Jun 2024
FlowMM: Generating Materials with Riemannian Flow Matching Benjamin Kurt Miller Ricky T. Q. Chen Anuroop Sriram Brandon M. Wood 29 32 0 07 Jun 2024
Response Matching for generating materials and molecules Bingqing Cheng DiffM 27 1 0 15 May 2024
Space Group Informed Transformer for Crystalline Materials Generation Zhendong Cao Xiaoshan Luo Jianwei Lv Lei Wang AI4CE 33 16 0 23 Mar 2024
A Survey of Geometric Graph Neural Networks: Data Structures, Models and Applications Jiaqi Han Jiacheng Cen Liming Wu Zongzhao Li Xiangzhe Kong ... Zhewei Wei Deli Zhao Yu Rong Wenbing Huang Wenbing Huang AI4CE 34 20 0 01 Mar 2024
Are LLMs Ready for Real-World Materials Discovery? Santiago Miret N. M. A. Krishnan 40 27 0 07 Feb 2024
Diffusion-based Graph Generative Methods Hongyang Chen Can Xu Lingyu Zheng Qiang Zhang Xuemin Lin DiffM MedIm 26 0 0 28 Jan 2024
MOFDiff: Coarse-grained Diffusion for Metal-Organic Framework Design Xiang Fu Tian Xie Andrew S. Rosen Tommi Jaakkola Jake A. Smith DiffM 34 9 0 16 Oct 2023
DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking Gabriele Corso Hannes Stärk Bowen Jing Regina Barzilay Tommi Jaakkola DiffM 139 409 0 04 Oct 2022
Equivariant Energy-Guided SDE for Inverse Molecular Design Fan Bao Min Zhao Zhongkai Hao Pei‐Yun Li Chongxuan Li Jun Zhu DiffM 187 63 0 30 Sep 2022
Periodic Graph Transformers for Crystal Material Property Prediction Keqiang Yan Yi Liu Yu-Ching Lin Shuiwang Ji AI4TS 88 84 0 23 Sep 2022
Riemannian Score-Based Generative Modelling Valentin De Bortoli Emile Mathieu M. Hutchinson James Thornton Yee Whye Teh Arnaud Doucet DiffM 222 164 0 06 Feb 2022
Crystal Diffusion Variational Autoencoder for Periodic Material Generation Tian Xie Xiang Fu O. Ganea Regina Barzilay Tommi Jaakkola DiffM BDL 212 232 0 12 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 189 166 0 10 Sep 2021
Crystal structure prediction of materials with high symmetry using differential evolution Wenhui Yang Edirisuriya M Dilanga Siriwardane Rongzhi Dong Yuxin Li Jianjun Hu 218 16 0 20 Apr 2021
Argmax Flows and Multinomial Diffusion: Learning Categorical Distributions Emiel Hoogeboom Didrik Nielsen P. Jaini Patrick Forré Max Welling DiffM 207 394 0 10 Feb 2021
The Open Catalyst 2020 (OC20) Dataset and Community Challenges L. Chanussot Abhishek Das Siddharth Goyal Thibaut Lavril Muhammed Shuaibi ... Brandon M. Wood Junwoong Yoon Devi Parikh C. L. Zitnick Zachary W. Ulissi 226 503 0 20 Oct 2020