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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
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Papers citing
"Swallowing the Bitter Pill: Simplified Scalable Conformer Generation"
15 / 15 papers shown
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
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
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
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