GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation

6 March 2022

Jian Tang

Papers citing "GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation"

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Title
You Only Look One Step: Accelerating Backpropagation in Diffusion Sampling with Gradient Shortcuts Hongkun Dou Zeyu Li Xingyu Jiang Yiming Li Lijun Yang Wen Yao Yue Deng DiffM 38 0 0 12 May 2025
Riemannian Denoising Diffusion Probabilistic Models Ziqiang Liu Wei Zhang Christof Schütte Tiejun Li DiffM 76 0 0 07 May 2025
Convergence Of Consistency Model With Multistep Sampling Under General Data Assumptions Yiding Chen Yiyi Zhang Owen Oertell Wen Sun DiffM 52 0 0 06 May 2025
Incorporating Inductive Biases to Energy-based Generative Models Yukun Li Li-Ping Liu 55 0 0 02 May 2025
GEOM-Drugs Revisited: Toward More Chemically Accurate Benchmarks for 3D Molecule Generation Filipp Nikitin Ian Dunn D. Koes Olexandr Isayev 130 0 0 30 Apr 2025
DDPS: Discrete Diffusion Posterior Sampling for Paths in Layered Graphs Hao Luan See-Kiong Ng Chun Kai Ling 52 0 0 29 Apr 2025
Clifford Group Equivariant Diffusion Models for 3D Molecular Generation Cong Liu Sharvaree P. Vadgama David Ruhe Erik J Bekkers Patrick Forré DiffM 22 0 0 22 Apr 2025
Adjoint Sampling: Highly Scalable Diffusion Samplers via Adjoint Matching Aaron J. Havens Benjamin Kurt Miller Bing Yan Carles Domingo-Enrich Anuroop Sriram ... Brandon Amos Brian Karrer Xiang Fu Guan-Horng Liu Ricky T. Q. Chen DiffM 50 0 0 16 Apr 2025
D $^2$ iT: Dynamic Diffusion Transformer for Accurate Image Generation Weinan Jia Mengqi Huang Nan Chen Lei Zhang Zhendong Mao 29 0 0 13 Apr 2025
PolyConf: Unlocking Polymer Conformation Generation through Hierarchical Generative Models Fanmeng Wang Wentao Guo Qi Ou Hongshuai Wang Haitao Lin Hongteng Xu Zhifeng Gao AI4CE 30 1 0 11 Apr 2025
CDM-QTA: Quantized Training Acceleration for Efficient LoRA Fine-Tuning of Diffusion Model Jinming Lu Minghao She Wendong Mao Zhongfeng Wang MQ 38 0 0 08 Apr 2025
DMol: A Schedule-Driven Diffusion Model for Highly Efficient and Versatile Molecule Generation Peizhi Niu Yu-Hsiang Wang Vishal Rana Chetan Rupakheti Abhishek Pandey O. Milenkovic 35 0 0 08 Apr 2025
Learning Natural Language Constraints for Safe Reinforcement Learning of Language Agents Jaymari Chua Chen Wang Lina Yao ALM 47 0 0 04 Apr 2025
Bezier Distillation Ling Feng SK Yang 44 0 0 20 Mar 2025
Learning Distributions of Complex Fluid Simulations with Diffusion Graph Networks Mario Lino Tobias Pfaff Nils Thuerey DiffM AI4CE 47 3 0 19 Mar 2025
Potential Score Matching: Debiasing Molecular Structure Sampling with Potential Energy Guidance Liya Guo Zun Wang Chang-Shu Liu Jiashi Li Pipi Hu Yi Zhu DiffM 48 0 0 18 Mar 2025
On the Generalization Properties of Diffusion Models Puheng Li Zhong Li Huishuai Zhang Jiang Bian 74 29 0 13 Mar 2025
Beyond Atoms: Enhancing Molecular Pretrained Representations with 3D Space Modeling Shuqi Lu Xiaohong Ji Bohang Zhang Lin Yao Siyuan Liu Zhifeng Gao Linfeng Zhang Guolin Ke AI4CE 46 1 0 13 Mar 2025
DexGrasp Anything: Towards Universal Robotic Dexterous Grasping with Physics Awareness Yiming Zhong Qi Jiang Jingyi Yu Yuexin Ma 58 2 0 11 Mar 2025
Backdoor Attacks on Discrete Graph Diffusion Models Jiawen Wang Samin Karim Yuan Hong Binghui Wang DiffM 68 0 0 08 Mar 2025
Straight-Line Diffusion Model for Efficient 3D Molecular Generation Yuyan Ni Shikun Feng Haohan Chi Bowen Zheng Huan-ang Gao Wei-Ying Ma Zhi-Ming Ma Yanyan Lan DiffM 71 2 0 04 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
Bayesian Computation in Deep Learning Wenlong Chen Bolian Li Ruqi Zhang Yingzhen Li BDL 75 0 0 25 Feb 2025
On Memorization in Diffusion Models Xiangming Gu Chao Du Tianyu Pang Chongxuan Li Min-Bin Lin Ye Wang DiffM TDI 166 43 0 21 Feb 2025
NExT-Mol: 3D Diffusion Meets 1D Language Modeling for 3D Molecule Generation Zhiyuan Liu Yanchen Luo Han Huang Enzhi Zhang Sihang Li Junfeng Fang Yaorui Shi Xuben Wang Kenji Kawaguchi Tat-Seng Chua 102 3 0 18 Feb 2025
Rao-Blackwell Gradient Estimators for Equivariant Denoising Diffusion Vinh Tong Trung-Dung Hoang Anji Liu Guy Van den Broeck Mathias Niepert DiffM 82 0 0 14 Feb 2025
Regularization can make diffusion models more efficient Mahsa Taheri Johannes Lederer 98 0 0 13 Feb 2025
Solving Linear-Gaussian Bayesian Inverse Problems with Decoupled Diffusion Sequential Monte Carlo Filip Ekstrom Kelvinius Zheng Zhao Fredrik Lindsten DiffM 52 0 0 10 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 216 12 0 05 Feb 2025
Generative Modeling on Lie Groups via Euclidean Generalized Score Matching Marco Bertolini Tuan Le Djork-Arné Clevert DiffM 86 0 0 04 Feb 2025
A Periodic Bayesian Flow for Material Generation Hanlin Wu Yuxuan Song Jingjing Gong Ziyao Cao Y. Ouyang Jianbing Zhang Hao Zhou Wei-Ying Ma Jingjing Liu DiffM 69 2 0 04 Feb 2025
Score as Action: Fine-Tuning Diffusion Generative Models by Continuous-time Reinforcement Learning Hanyang Zhao Haoxian Chen Ji Zhang D. Yao Wenpin Tang 60 0 0 03 Feb 2025
Score-based 3D molecule generation with neural fields Matthieu Kirchmeyer Pedro H. O. Pinheiro Saeed Saremi DiffM 48 0 0 15 Jan 2025
PQD: Post-training Quantization for Efficient Diffusion Models Jiaojiao Ye Zhen Wang Linnan Jiang MQ 28 0 0 03 Jan 2025
MADiff: Offline Multi-agent Learning with Diffusion Models Zhengbang Zhu Minghuan Liu Liyuan Mao Bingyi Kang Minkai Xu Yong Yu Stefano Ermon Weinan Zhang DiffM OffRL 88 34 0 03 Jan 2025
EquiFlow: Equivariant Conditional Flow Matching with Optimal Transport for 3D Molecular Conformation Prediction Qingwen Tian Yuxin Xu Yixuan Yang Zhen Wang Ziqi Liu Pengju Yan Xiaolin Li 77 0 0 15 Dec 2024
Efficient Diversity-Preserving Diffusion Alignment via Gradient-Informed GFlowNets Zhen Liu Tim Z. Xiao Weiyang Liu Yoshua Bengio Dinghuai Zhang 123 2 0 10 Dec 2024
LMDM:Latent Molecular Diffusion Model For 3D Molecule Generation Xiang Chen DiffM 76 0 0 05 Dec 2024
RAW-Diffusion: RGB-Guided Diffusion Models for High-Fidelity RAW Image Generation Christoph Reinders Radu Berdan Beril Besbinar Junji Otsuka Daisuke Iso 81 2 0 20 Nov 2024
GeomCLIP: Contrastive Geometry-Text Pre-training for Molecules Teng Xiao Chao Cui Huaisheng Zhu V. Honavar AI4CE CLIP 30 0 0 16 Nov 2024
Past, Present, and Future of Sensor-Based Human Activity Recognition Using Wearables: A Surveying Tutorial on a Still Challenging Task H. Haresamudram Chi Ian Tang Sungho Suh P. Lukowicz Thomas Ploetz 76 2 0 11 Nov 2024
ET-SEED: Efficient Trajectory-Level SE(3) Equivariant Diffusion Policy Chenrui Tie Yue Chen Ruihai Wu Boxuan Dong Z. Li Chongkai Gao Hao Dong 51 3 0 06 Nov 2024
Pathway-Guided Optimization of Deep Generative Molecular Design Models for Cancer Therapy Alif Bin Abdul Qayyum S. Mertins Amanda K. Paulson Nathan M. Urban Byung-Jun Yoon 35 0 0 05 Nov 2024
Conditional Synthesis of 3D Molecules with Time Correction Sampler Hojung Jung Youngrok Park Laura Schmid Jaehyeong Jo Dongkyu Lee Bongsang Kim Se-Young Yun Jinwoo Shin DiffM 39 4 0 01 Nov 2024
Bridging Geometric States via Geometric Diffusion Bridge Shengjie Luo Yixian Xu Di He Shuxin Zheng Tie-Yan Liu Liwei Wang 39 0 0 31 Oct 2024
Diffusion Twigs with Loop Guidance for Conditional Graph Generation Giangiacomo Mercatali Yogesh Verma André Freitas Vikas K. Garg 31 3 0 31 Oct 2024
ET-Flow: Equivariant Flow-Matching for Molecular Conformer Generation Majdi Hassan Nikhil Shenoy Jungyoon Lee Hannes Stärk Stephan Thaler Dominique Beaini 29 6 0 29 Oct 2024
Capacity Control is an Effective Memorization Mitigation Mechanism in Text-Conditional Diffusion Models Raman Dutt Pedro Sanchez Ondrej Bohdal Sotirios A. Tsaftaris Timothy M. Hospedales 34 1 0 29 Oct 2024
TurboHopp: Accelerated Molecule Scaffold Hopping with Consistency Models Kiwoong Yoo Owen Oertell Junhyun Lee Sanghoon Lee Jaewoo Kang 36 0 0 28 Oct 2024
Equivariant Blurring Diffusion for Hierarchical Molecular Conformer Generation Jiwoong Park Yang Shen DiffM 37 0 0 26 Oct 2024