Swallowing the Bitter Pill: Simplified Scalable Conformer Generation

Swallowing the Bitter Pill: Simplified Scalable Conformer Generation

27 November 2023

Ahmed A. A. Elhag

Miguel Angel Bautista

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

17 / 17 papers shown

Title
polyGen: A Learning Framework for Atomic-level Polymer Structure Generation Ayush Jain Rampi Ramprasad 34 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 27 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
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 3 0 05 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 97 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
ET-Flow: Equivariant Flow-Matching for Molecular Conformer Generation Majdi Hassan Nikhil Shenoy Jungyoon Lee Hannes Stärk Stephan Thaler Dominique Beaini 18 0 0 29 Oct 2024
Relaxed Equivariance via Multitask Learning Ahmed A. A. Elhag T. Konstantin Rusch Francesco Di Giovanni Michael Bronstein 42 2 0 23 Oct 2024
MING: A Functional Approach to Learning Molecular Generative Models Van Khoa Nguyen Maciej Falkiewicz Giangiacomo Mercatali Alexandros Kalousis DiffM AI4CE 16 0 0 16 Oct 2024
AdsorbDiff: Adsorbate Placement via Conditional Denoising Diffusion Adeesh Kolluru John R. Kitchin DiffM 37 3 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 27 55 0 08 Feb 2024
Normalizing flows for lattice gauge theory in arbitrary space-time dimension Ryan Abbott M. S. Albergo Aleksandar Botev D. Boyda Kyle Cranmer ... Ali Razavi Danilo Jimenez Rezende F. Romero-López P. Shanahan Julian M. Urban AI4CE 41 30 0 03 May 2023
Generalized Laplacian Positional Encoding for Graph Representation Learning Sohir Maskey Alipanah Parviz Maximilian Thiessen Hannes Stärk Ylli Sadikaj Haggai Maron AI4CE 32 15 0 28 Oct 2022
DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking Gabriele Corso Hannes Stärk Bowen Jing Regina Barzilay Tommi Jaakkola DiffM 130 399 0 04 Oct 2022
Are Transformers More Robust Than CNNs? Yutong Bai Jieru Mei Alan Yuille Cihang Xie ViT AAML 167 256 0 10 Nov 2021
E(3)-Equivariant Graph Neural Networks for Data-Efficient and Accurate Interatomic Potentials Simon L. Batzner Albert Musaelian Lixin Sun Mario Geiger J. Mailoa M. Kornbluth N. Molinari Tess E. Smidt Boris Kozinsky 188 1,218 0 08 Jan 2021
Benchmarking Graph Neural Networks Vijay Prakash Dwivedi Chaitanya K. Joshi Anh Tuan Luu T. Laurent Yoshua Bengio Xavier Bresson 181 907 0 02 Mar 2020