Torsional Diffusion for Molecular Conformer Generation

1 June 2022

Papers citing "Torsional Diffusion for Molecular Conformer Generation"

50 / 169 papers shown

Title
Path Gradients after Flow Matching Lorenz Vaitl Leon Klein 5 0 0 15 May 2025
ItDPDM: Information-Theoretic Discrete Poisson Diffusion Model Sagnik Bhattacharya Abhiram Gorle Ahmed Mohsin Ahsan Bilal Connor Ding Amit Kumar Singh Yadav Tsachy Weissman DiffM 43 0 0 08 May 2025
Wasserstein Convergence of Score-based Generative Models under Semiconvexity and Discontinuous Gradients Stefano Bruno Sotirios Sabanis DiffM 41 0 0 06 May 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 43 0 0 16 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
Towards Unified Latent Space for 3D Molecular Latent Diffusion Modeling Yanchen Luo Zhiyuan Liu Yi Zhao Sihang Li Kenji Kawaguchi Tat-Seng Chua X. Wang MedIm 59 0 0 19 Mar 2025
Integrating Protein Dynamics into Structure-Based Drug Design via Full-Atom Stochastic Flows Xiangxin Zhou Yi Xiao Haowei Lin Xinheng He Jiaqi Guan Yang Wang Qiang Liu F. I. S. Kevin Zhou Liang Wang Jianzhu Ma AI4CE 50 0 0 06 Mar 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 X. Wang Kenji Kawaguchi Tat-Seng Chua 100 3 0 18 Feb 2025
Symmetry-Preserving Diffusion Models via Target Symmetrization Vinh Tong Yun Ye Trung-Dung Hoang Anji Liu Guy Van den Broeck Mathias Niepert DiffM 75 0 0 17 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 64 1 0 04 Feb 2025
Generative Modeling on Lie Groups via Euclidean Generalized Score Matching Marco Bertolini Tuan Le Djork-Arné Clevert DiffM 81 0 0 04 Feb 2025
Score-based 3D molecule generation with neural fields Matthieu Kirchmeyer Pedro H. O. Pinheiro Saeed Saremi DiffM 43 0 0 15 Jan 2025
A Decade of Deep Learning: A Survey on The Magnificent Seven Dilshod Azizov Muhammad Arslan Manzoor Velibor Bojkovic Yingxu Wang Z. Wang ... Liang Li Siwei Liu Yu Zhong Wei Liu Shangsong Liang OOD AI4TS MedIm 116 0 0 13 Dec 2024
Enhancing Diffusion Posterior Sampling for Inverse Problems by Integrating Crafted Measurements Shijie Zhou Huaisheng Zhu Rohan Sharma R. Zhang Kaiyi Ji Changyou Chen 28 0 0 15 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 23 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 29 4 0 01 Nov 2024
Diffusion Twigs with Loop Guidance for Conditional Graph Generation Giangiacomo Mercatali Yogesh Verma André Freitas Vikas K. Garg 24 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 27 6 0 29 Oct 2024
Equivariant Blurring Diffusion for Hierarchical Molecular Conformer Generation Jiwoong Park Yang Shen DiffM 23 0 0 26 Oct 2024
Warped Diffusion: Solving Video Inverse Problems with Image Diffusion Models Giannis Daras Weili Nie Karsten Kreis A. Dimakis Morteza Mardani Nikola B. Kovachki Arash Vahdat DiffM 33 5 0 21 Oct 2024
The Latent Road to Atoms: Backmapping Coarse-grained Protein Structures with Latent Diffusion Xu Han Yuancheng Sun Kai Chen Kang Liu Qiwei Ye DiffM AI4CE 19 0 0 17 Oct 2024
Physical Consistency Bridges Heterogeneous Data in Molecular Multi-Task Learning Yuxuan Ren Dihan Zheng Chang-Shu Liu Peiran Jin Yu Shi Lin Huang Jiyan He Shengjie Luo Tao Qin Tie-Yan Liu AI4CE 30 1 0 14 Oct 2024
nach0-pc: Multi-task Language Model with Molecular Point Cloud Encoder Maksim Kuznetsov Airat Valiev Alex Aliper Daniil Polykovskiy E. Tutubalina Rim Shayakhmetov Z. Miftahutdinov 20 0 0 11 Oct 2024
Avoiding mode collapse in diffusion models fine-tuned with reinforcement learning Roberto Barceló Cristóbal Alcázar Felipe Tobar 29 3 0 10 Oct 2024
MOFFlow: Flow Matching for Structure Prediction of Metal-Organic Frameworks N. Kim Seongsu Kim Minsu Kim Jinkyoo Park Sungsoo Ahn AI4CE 33 0 0 07 Oct 2024
REBIND: Enhancing ground-state molecular conformation via force-based graph rewiring Taewon Kim Hyunjin Seo Sungsoo Ahn Eunho Yang AI4CE 32 1 0 04 Oct 2024
Text-guided Diffusion Model for 3D Molecule Generation Yanchen Luo Junfeng Fang Sihang Li Zhiyuan Liu Jiancan Wu An Zhang Wenjie Du Xiang Wang 29 6 0 04 Oct 2024
Task-agnostic Pre-training and Task-guided Fine-tuning for Versatile Diffusion Planner Chenyou Fan Chenjia Bai Zhao Shan Haoran He Yang Zhang Zhen Wang 31 3 0 30 Sep 2024
Mitigating Exposure Bias in Score-Based Generation of Molecular Conformations Sijia Wang Chen Wang Zhenhao Zhao Jiqiang Zhang Weiran Cai 21 0 0 21 Sep 2024
Mahalanobis k-NN: A Statistical Lens for Robust Point-Cloud Registrations Tejas Anvekar Shivanand Venkanna Sheshappanavar 3DPC 43 0 0 10 Sep 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
Geometry Informed Tokenization of Molecules for Language Model Generation Xiner Li Limei Wang Youzhi Luo Carl N. Edwards Shurui Gui Yuchao Lin Heng Ji Shuiwang Ji 29 6 0 19 Aug 2024
Transferable Boltzmann Generators Leon Klein Frank Noé 35 12 0 20 Jun 2024
CBGBench: Fill in the Blank of Protein-Molecule Complex Binding Graph Haitao Lin Guojiang Zhao Odin Zhang Yufei Huang Lirong Wu Zicheng Liu Siyuan Li Cheng Tan Zhifeng Gao Stan Z. Li 27 3 0 16 Jun 2024
$Diffusion Models in $\textit{De Novo}$ Drug Design$ Diffusion Models in $\textit{De Novo}$ Drug Design Amira Alakhdar Barnabás Póczos Newell Washburn MedIm 34 13 0 07 Jun 2024
CLoG: Benchmarking Continual Learning of Image Generation Models Haotian Zhang Junting Zhou Haowei Lin Hang Ye Jianhua Zhu Zihao Wang Liangcai Gao Yizhou Wang Yitao Liang DiffM VLM 29 0 0 07 Jun 2024
BindGPT: A Scalable Framework for 3D Molecular Design via Language Modeling and Reinforcement Learning Artem Zholus Maksim Kuznetsov Roman Schutski Rim Shayakhmetov Daniil Polykovskiy Sarath Chandar Alex Zhavoronkov DiffM AI4CE 35 4 0 06 Jun 2024
Neural Thermodynamic Integration: Free Energies from Energy-based Diffusion Models Bálint Máté François Fleuret Tristan Bereau DiffM 31 2 0 04 Jun 2024
Full-Atom Peptide Design based on Multi-modal Flow Matching Jiahan Li Chaoran Cheng Zuofan Wu Ruihan Guo Shitong Luo Zhizhou Ren Jian-wei Peng Jianzhu Ma 40 15 0 02 Jun 2024
Sifting through the Noise: A Survey of Diffusion Probabilistic Models and Their Applications to Biomolecules Trevor Norton Debswapna Bhattacharya MedIm DiffM 40 2 0 31 May 2024
Reflected Flow Matching Tianyu Xie Yu Zhu Longlin Yu Tong Yang Ziheng Cheng Shiyue Zhang Xiangyu Zhang Cheng Zhang 33 5 0 26 May 2024
Multi-Type Point Cloud Autoencoder: A Complete Equivariant Embedding for Molecule Conformation and Pose Michael Kilgour Mark Tuckerman J. Rogal 27 0 0 22 May 2024
Discrete-state Continuous-time Diffusion for Graph Generation Zhe Xu Ruizhong Qiu Yuzhong Chen Huiyuan Chen Xiran Fan Menghai Pan Zhichen Zeng Mahashweta Das Hanghang Tong 32 8 0 19 May 2024
SubGDiff: A Subgraph Diffusion Model to Improve Molecular Representation Learning Jiying Zhang Zijing Liu Yu Wang Yu Li DiffM 39 1 0 09 May 2024
AdsorbDiff: Adsorbate Placement via Conditional Denoising Diffusion Adeesh Kolluru John R. Kitchin DiffM 42 3 0 07 May 2024
Lazy Layers to Make Fine-Tuned Diffusion Models More Traceable Haozhe Liu Wentian Zhang Bing Li Bernard Ghanem Jürgen Schmidhuber DiffM WIGM AAML 26 1 0 01 May 2024
ControlMol: Adding Substruture Control To Molecule Diffusion Models Zhengyang Qi Zijing Liu Jiying Zhang He Cao Yu Li 40 2 0 22 Apr 2024
Molecular relaxation by reverse diffusion with time step prediction Khaled Kahouli Stefaan S. P. Hessmann Klaus-Robert Muller Shinichi Nakajima Stefan Gugler Niklas W. A. Gebauer DiffM 34 5 0 16 Apr 2024
Diffusion Models Meet Remote Sensing: Principles, Methods, and Perspectives Yidan Liu Jun Yue Shaobo Xia Pedram Ghamisi Weiying Xie Leyuan Fang DiffM 40 11 0 13 Apr 2024
An Overview of Diffusion Models: Applications, Guided Generation, Statistical Rates and Optimization Minshuo Chen Song Mei Jianqing Fan Mengdi Wang VLM MedIm DiffM 32 48 0 11 Apr 2024