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Swallowing the Bitter Pill: Simplified Scalable Conformer Generation
v1v2v3 (latest)

Swallowing the Bitter Pill: Simplified Scalable Conformer Generation

27 November 2023
Yuyang Wang
Ahmed A. A. Elhag
Navdeep Jaitly
J. Susskind
Miguel Angel Bautista
    DiffM
ArXiv (abs)PDFHTML

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

15 / 15 papers shown
Title
Sampling 3D Molecular Conformers with Diffusion Transformers
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
Scalable Non-Equivariant 3D Molecule Generation via Rotational Alignment
Yuhui Ding
Thomas Hofmann
DiffMBDL
74
0
0
11 Jun 2025
Learning equivariant models by discovering symmetries with learnable augmentations
Learning equivariant models by discovering symmetries with learnable augmentations
Eduardo Santos Escriche
Stefanie Jegelka
84
0
0
04 Jun 2025
Flexible MOF Generation with Torsion-Aware Flow Matching
N. Kim
Seongsu Kim
Sungsoo Ahn
AI4CE
131
0
0
23 May 2025
polyGen: A Learning Framework for Atomic-level Polymer Structure Generation
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
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
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
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
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
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
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
MING: A Functional Approach to Learning Molecular Generative Models
Van Khoa Nguyen
Maciej Falkiewicz
Giangiacomo Mercatali
Alexandros Kalousis
DiffMAI4CE
74
0
0
16 Oct 2024
AdsorbDiff: Adsorbate Placement via Conditional Denoising Diffusion
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
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
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
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