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1906.00957
Cited By
Symmetry-adapted generation of 3d point sets for the targeted discovery of molecules
2 June 2019
Niklas W. A. Gebauer
M. Gastegger
Kristof T. Schütt
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Papers citing
"Symmetry-adapted generation of 3d point sets for the targeted discovery of molecules"
50 / 130 papers shown
Title
Clifford Group Equivariant Diffusion Models for 3D Molecular Generation
Cong Liu
Sharvaree P. Vadgama
David Ruhe
Erik J Bekkers
Patrick Forré
DiffM
22
0
0
22 Apr 2025
Design Topological Materials by Reinforcement Fine-Tuned Generative Model
Haosheng Xu
Dongheng Qian
Zhixuan Liu
Yadong Jiang
Jing Wang
34
1
0
17 Apr 2025
Compositional Flows for 3D Molecule and Synthesis Pathway Co-design
Tony Shen
Seonghwan Seo
Ross Irwin
Kieran Didi
Simon Olsson
Woo Youn Kim
Martin Ester
48
0
0
10 Apr 2025
Uni-3DAR: Unified 3D Generation and Understanding via Autoregression on Compressed Spatial Tokens
Shuqi Lu
Haowei Lin
Lin Yao
Zhifeng Gao
Xiaohong Ji
W. Elwasif
Linfeng Zhang
Guolin Ke
48
0
0
20 Mar 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
69
0
0
19 Mar 2025
Multilevel Generative Samplers for Investigating Critical Phenomena
Ankur Singha
E. Cellini
K. Nicoli
K. Jansen
Stefan Kühn
Shinichi Nakajima
64
1
0
11 Mar 2025
Straight-Line Diffusion Model for Efficient 3D Molecular Generation
Yuyan Ni
Shikun Feng
Haohan Chi
Bowen Zheng
Huan-ang Gao
Wei-Ying Ma
Zhi-Ming Ma
Yanyan Lan
DiffM
71
2
0
04 Mar 2025
NExT-Mol: 3D Diffusion Meets 1D Language Modeling for 3D Molecule Generation
Zhiyuan Liu
Yanchen Luo
Han Huang
Enzhi Zhang
Sihang Li
Fan Zhang
Yaorui Shi
X. Wang
Kenji Kawaguchi
Tat-Seng Chua
100
3
0
18 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
69
2
0
04 Feb 2025
Score-based 3D molecule generation with neural fields
Matthieu Kirchmeyer
Pedro H. O. Pinheiro
Saeed Saremi
DiffM
45
0
0
15 Jan 2025
Simulating the Hubbard Model with Equivariant Normalizing Flows
Dominic Schuh
Janik Kreit
Evan Berkowitz
L. Funcke
Thomas Luu
K. Nicoli
Marcel Rodekamp
34
3
0
13 Jan 2025
Unified Guidance for Geometry-Conditioned Molecular Generation
Sirine Ayadi
Leon Hetzel
Johanna Sommer
Fabian J. Theis
Stephan Günnemann
32
0
0
05 Jan 2025
LMDM:Latent Molecular Diffusion Model For 3D Molecule Generation
Xiang Chen
DiffM
74
0
0
05 Dec 2024
Conformation Generation using Transformer Flows
Sohil Shah
V. Koltun
MedIm
AI4CE
33
0
0
16 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
31
4
0
01 Nov 2024
Diffusion Twigs with Loop Guidance for Conditional Graph Generation
Giangiacomo Mercatali
Yogesh Verma
André Freitas
Vikas K. Garg
31
3
0
31 Oct 2024
UniGEM: A Unified Approach to Generation and Property Prediction for Molecules
Shikun Feng
Yuyan Ni
Yan Lu
Zhi-Ming Ma
Wei-Ying Ma
Yanyan Lan
38
5
0
14 Oct 2024
Chemistry-Inspired Diffusion with Non-Differentiable Guidance
Yuchen Shen
Chenhao Zhang
Sijie Fu
Chenghui Zhou
Newell Washburn
Barnabás Póczos
50
0
0
09 Oct 2024
Text-guided Diffusion Model for 3D Molecule Generation
Yanchen Luo
Fan Zhang
Sihang Li
Zhiyuan Liu
Jiancan Wu
An Zhang
Wenjie Du
Xiang Wang
33
6
0
04 Oct 2024
Geometric Representation Condition Improves Equivariant Molecule Generation
Zian Li
Cai Zhou
Xiyuan Wang
Xingang Peng
Muhan Zhang
45
1
0
04 Oct 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
Beyond Euclid: An Illustrated Guide to Modern Machine Learning with Geometric, Topological, and Algebraic Structures
Sophia Sanborn
Johan Mathe
Mathilde Papillon
Domas Buracas
Hansen Lillemark
Christian Shewmake
Abby Bertics
Xavier Pennec
Nina Miolane
58
4
0
12 Jul 2024
NEBULA: Neural Empirical Bayes Under Latent Representations for Efficient and Controllable Design of Molecular Libraries
E. Nowara
Pedro H. O. Pinheiro
Sai Pooja Mahajan
Omar Mahmood
Andrew Watkins
Saeed Saremi
Michael R. Maser
BDL
DiffM
42
2
0
03 Jul 2024
Transferable Boltzmann Generators
Leon Klein
Frank Noé
46
12
0
20 Jun 2024
Lift Your Molecules: Molecular Graph Generation in Latent Euclidean Space
Mohamed Amine Ketata
Nicholas Gao
Johanna Sommer
Tom Wollschlager
Stephan Günnemann
DiffM
38
1
0
15 Jun 2024
Response Matching for generating materials and molecules
Bingqing Cheng
DiffM
32
1
0
15 May 2024
Structure-based drug design by denoising voxel grids
Pedro H. O. Pinheiro
Arian R. Jamasb
Omar Mahmood
Vishnu Sresht
Saeed Saremi
DiffM
39
8
0
07 May 2024
Mixed Continuous and Categorical Flow Matching for 3D De Novo Molecule Generation
Ian Dunn
D. Koes
BDL
DiffM
46
11
0
30 Apr 2024
ControlMol: Adding Substruture Control To Molecule Diffusion Models
Zhengyang Qi
Zijing Liu
Jiying Zhang
He Cao
Yu Li
47
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
38
5
0
16 Apr 2024
Diffusion-Driven Domain Adaptation for Generating 3D Molecules
Haokai Hong
Wanyu Lin
Kay Chen Tan
DiffM
37
2
0
01 Apr 2024
Space Group Informed Transformer for Crystalline Materials Generation
Zhendong Cao
Xiaoshan Luo
Jianwei Lv
Lei Wang
AI4CE
36
16
0
23 Mar 2024
Unified Generative Modeling of 3D Molecules via Bayesian Flow Networks
Yuxuan Song
Jingjing Gong
Yanru Qu
Hao Zhou
Mingyue Zheng
Jingjing Liu
Wei-Ying Ma
35
10
0
17 Mar 2024
A Survey of Geometric Graph Neural Networks: Data Structures, Models and Applications
Jiaqi Han
Jiacheng Cen
Liming Wu
Zongzhao Li
Xiangzhe Kong
...
Zhewei Wei
Deli Zhao
Yu Rong
Wenbing Huang
Wenbing Huang
AI4CE
34
20
0
01 Mar 2024
TrustMol: Trustworthy Inverse Molecular Design via Alignment with Molecular Dynamics
Kevin Tirta Wijaya
Navid Ansari
Hans-Peter Seidel
Vahid Babaei
27
0
0
26 Feb 2024
A Survey of Generative AI for de novo Drug Design: New Frontiers in Molecule and Protein Generation
Xiangru Tang
Howard Dai
Elizabeth Knight
Fang Wu
Yunyang Li
Tianxiao Li
Mark B. Gerstein
24
25
0
13 Feb 2024
Space Group Constrained Crystal Generation
Rui Jiao
Wenbing Huang
Yu Liu
Deli Zhao
Yang Liu
24
29
0
06 Feb 2024
FREED++: Improving RL Agents for Fragment-Based Molecule Generation by Thorough Reproduction
Alexander Telepov
Artem Tsypin
Kuzma Khrabrov
Sergey Yakukhnov
Pavel Strashnov
...
Egor Rumiantsev
Daniel Ezhov
Manvel Avetisian
Olga Popova
Artur Kadurin
27
4
0
18 Jan 2024
Geometric-Facilitated Denoising Diffusion Model for 3D Molecule Generation
Can Xu
Haosen Wang
Weigang Wang
Pengfei Zheng
Hongyang Chen
DiffM
41
7
0
05 Jan 2024
De novo Drug Design using Reinforcement Learning with Multiple GPT Agents
Xiuyuan Hu
Guoqing Liu
Yang Zhao
Hao Zhang
18
19
0
21 Dec 2023
Vector Field Oriented Diffusion Model for Crystal Material Generation
Astrid Klipfel
Yael Fregier
A. Sayede
Zied Bouraoui
DiffM
19
4
0
20 Dec 2023
Equivariant Flow Matching with Hybrid Probability Transport
Yuxuan Song
Jingjing Gong
Minkai Xu
Ziyao Cao
Yanyan Lan
Stefano Ermon
Hao Zhou
Wei-Ying Ma
DiffM
33
45
0
12 Dec 2023
Symphony: Symmetry-Equivariant Point-Centered Spherical Harmonics for Molecule Generation
Ameya Daigavane
Song Kim
Mario Geiger
Tess E. Smidt
28
8
0
27 Nov 2023
STRIDE: Structure-guided Generation for Inverse Design of Molecules
Shehtab Zaman
D. Akhiyarov
Mauricio Araya-Polo
Kenneth Chiu
21
1
0
06 Nov 2023
Crystal-GFN: sampling crystals with desirable properties and constraints
Mila AI4Science
Alex Hernandez-Garcia
Alexandre Duval
Alexandra Volokhova
Yoshua Bengio
Divya Sharma
P. Carrier
Yasmine Benabed
Michal Koziarski
Victor Schmidt
141
18
0
07 Oct 2023
Fast, Expressive SE
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Equivariant Networks through Weight-Sharing in Position-Orientation Space
Erik J. Bekkers
Sharvaree P. Vadgama
Rob D. Hesselink
P. A. V. D. Linden
David W. Romero
13
24
0
04 Oct 2023
Navigating the Design Space of Equivariant Diffusion-Based Generative Models for De Novo 3D Molecule Generation
Tuan Le
Julian Cremer
Frank Noé
Djork-Arné Clevert
Kristof T. Schütt
DiffM
27
25
0
29 Sep 2023
Objective-Agnostic Enhancement of Molecule Properties via Multi-Stage VAE
Chenghui Zhou
Barnabás Póczós
27
0
0
24 Aug 2023
Crystal Structure Prediction by Joint Equivariant Diffusion
Rui Jiao
Wen-bing Huang
Peijia Lin
Jiaqi Han
Pin Chen
Yutong Lu
Yang Liu
DiffM
24
60
0
30 Jul 2023
Fractional Denoising for 3D Molecular Pre-training
Shi Feng
Yuyan Ni
Yanyan Lan
Zhiming Ma
Wei-Ying Ma
DiffM
AI4CE
47
25
0
20 Jul 2023
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