Swallowing the Bitter Pill: Simplified Scalable Conformer Generation

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Swallowing the Bitter Pill: Simplified Scalable Conformer Generation

27 November 2023

Ahmed A. A. Elhag

Miguel Angel Bautista

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Papers citing "Swallowing the Bitter Pill: Simplified Scalable Conformer Generation"

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Title
Sampling 3D Molecular Conformers with Diffusion Transformers J. Frank Winfried Ripken Gregor Lied K. Müller Oliver T. Unke Stefan Chmiela 12 0 0 18 Jun 2025
Scalable Non-Equivariant 3D Molecule Generation via Rotational Alignment Yuhui Ding Thomas Hofmann DiffM BDL 74 0 0 11 Jun 2025
Learning equivariant models by discovering symmetries with learnable augmentations Eduardo Santos Escriche Stefanie Jegelka 86 0 0 04 Jun 2025
Flexible MOF Generation with Torsion-Aware Flow Matching N. Kim Seongsu Kim Sungsoo Ahn AI4CE 133 0 0 23 May 2025
polyGen: A Learning Framework for Atomic-level Polymer Structure Generation Ayush Jain Rampi Ramprasad 180 0 0 24 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 105 2 0 11 Apr 2025
Towards Unified and Lossless Latent Space for 3D Molecular Latent Diffusion Modeling Yanchen Luo Zhiyuan Liu Yi Zhao Changhao Nai Kenji Kawaguchi Tat-Seng Chua Xiang Wang Yang Zhang Xiang Wang MedIm 162 0 0 19 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 208 10 0 05 Mar 2025
NExT-Mol: 3D Diffusion Meets 1D Language Modeling for 3D Molecule Generation Zhiyuan Liu Yanchen Luo Han Huang Enzhi Zhang Changhao Nai Sihang Li Yaorui Shi Xiang Wang Kenji Kawaguchi Tat-Seng Chua 198 4 0 18 Feb 2025
ET-Flow: Equivariant Flow-Matching for Molecular Conformer Generation Majdi Hassan Nikhil Shenoy Jungyoon Lee Hannes Stärk Stephan Thaler Dominique Beaini 84 12 0 29 Oct 2024
Relaxed Equivariance via Multitask Learning Ahmed A. A. Elhag T. Konstantin Rusch Francesco Di Giovanni Michael Bronstein 118 3 0 23 Oct 2024
MING: A Functional Approach to Learning Molecular Generative Models Van Khoa Nguyen Maciej Falkiewicz Giangiacomo Mercatali Alexandros Kalousis DiffM AI4CE 74 0 0 16 Oct 2024
AdsorbDiff: Adsorbate Placement via Conditional Denoising Diffusion Adeesh Kolluru John R. Kitchin DiffM 83 5 0 07 May 2024
Let Your Graph Do the Talking: Encoding Structured Data for LLMs Bryan Perozzi Bahare Fatemi Dustin Zelle Anton Tsitsulin Mehran Kazemi Rami Al-Rfou Jonathan J. Halcrow GNN 84 69 0 08 Feb 2024
Benchmarking Graph Neural Networks Vijay Prakash Dwivedi Chaitanya K. Joshi Anh Tuan Luu T. Laurent Yoshua Bengio Xavier Bresson 639 957 0 02 Mar 2020