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Symmetry-Informed Geometric Representation for Molecules, Proteins, and
  Crystalline Materials

Symmetry-Informed Geometric Representation for Molecules, Proteins, and Crystalline Materials

15 June 2023
Shengchao Liu
Weitao Du
Yanjing Li
Zhuoxinran Li
Zhiling Zheng
Chenru Duan
Zhiming Ma
O. Yaghi
Anima Anandkumar
C. Borgs
J. Chayes
Hongyu Guo
Jian Tang
    AI4CE
ArXivPDFHTML

Papers citing "Symmetry-Informed Geometric Representation for Molecules, Proteins, and Crystalline Materials"

14 / 14 papers shown
Title
Flow Along the K-Amplitude for Generative Modeling
Flow Along the K-Amplitude for Generative Modeling
Weitao Du
Shuning Chang
Jiasheng Tang
Yu Rong
F. Wang
Shengchao Liu
44
0
0
27 Apr 2025
Evaluating representation learning on the protein structure universe
Evaluating representation learning on the protein structure universe
Arian R. Jamasb
Alex Morehead
Chaitanya K. Joshi
Zuobai Zhang
Kieran Didi
...
Charles Harris
Jian Tang
Jianlin Cheng
Pietro Lio
Tom L. Blundell
SSL
29
12
0
19 Jun 2024
A Molecular Multimodal Foundation Model Associating Molecule Graphs with
  Natural Language
A Molecular Multimodal Foundation Model Associating Molecule Graphs with Natural Language
Bing-Huang Su
Dazhao Du
Zhao-Qing Yang
Yujie Zhou
Jiangmeng Li
Anyi Rao
Haoran Sun
Zhiwu Lu
Ji-Rong Wen
40
107
0
12 Sep 2022
Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic
  Graphs
Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs
Yi-Lun Liao
Tess E. Smidt
73
142
0
23 Jun 2022
Evaluating Self-Supervised Learning for Molecular Graph Embeddings
Evaluating Self-Supervised Learning for Molecular Graph Embeddings
Hanchen Wang
Jean Kaddour
Shengchao Liu
Jian Tang
Joan Lasenby
Qi Liu
14
20
0
16 Jun 2022
DrugOOD: Out-of-Distribution (OOD) Dataset Curator and Benchmark for
  AI-aided Drug Discovery -- A Focus on Affinity Prediction Problems with Noise
  Annotations
DrugOOD: Out-of-Distribution (OOD) Dataset Curator and Benchmark for AI-aided Drug Discovery -- A Focus on Affinity Prediction Problems with Noise Annotations
Yuanfeng Ji
Lu Zhang
Jiaxiang Wu
Bing Wu
Long-Kai Huang
...
Ping Luo
Shuigeng Zhou
Junzhou Huang
Peilin Zhao
Yatao Bian
OOD
54
73
0
24 Jan 2022
OntoProtein: Protein Pretraining With Gene Ontology Embedding
OntoProtein: Protein Pretraining With Gene Ontology Embedding
Ningyu Zhang
Zhen Bi
Xiaozhuan Liang
Shuyang Cheng
Haosen Hong
Shumin Deng
J. Lian
Qiang Zhang
Huajun Chen
88
86
0
23 Jan 2022
Crystal Diffusion Variational Autoencoder for Periodic Material
  Generation
Crystal Diffusion Variational Autoencoder for Periodic Material Generation
Tian Xie
Xiang Fu
O. Ganea
Regina Barzilay
Tommi Jaakkola
DiffM
BDL
196
224
0
12 Oct 2021
Pre-training Molecular Graph Representation with 3D Geometry
Pre-training Molecular Graph Representation with 3D Geometry
Shengchao Liu
Hanchen Wang
Weiyang Liu
Joan Lasenby
Hongyu Guo
Jian Tang
106
294
0
07 Oct 2021
Attentive Walk-Aggregating Graph Neural Networks
Attentive Walk-Aggregating Graph Neural Networks
M. F. Demirel
Shengchao Liu
Siddhant Garg
Zhenmei Shi
Yingyu Liang
87
8
0
06 Oct 2021
Molecule3D: A Benchmark for Predicting 3D Geometries from Molecular
  Graphs
Molecule3D: A Benchmark for Predicting 3D Geometries from Molecular Graphs
Zhao Xu
Youzhi Luo
Xuan Zhang
Xinyi Xu
Yaochen Xie
Meng Liu
Kaleb Dickerson
Cheng Deng
Maho Nakata
Shuiwang Ji
33
39
0
30 Sep 2021
Geometric Deep Learning: Grids, Groups, Graphs, Geodesics, and Gauges
Geometric Deep Learning: Grids, Groups, Graphs, Geodesics, and Gauges
M. Bronstein
Joan Bruna
Taco S. Cohen
Petar Velivcković
GNN
163
1,095
0
27 Apr 2021
E(3)-Equivariant Graph Neural Networks for Data-Efficient and Accurate
  Interatomic Potentials
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
183
1,218
0
08 Jan 2021
The Open Catalyst 2020 (OC20) Dataset and Community Challenges
The Open Catalyst 2020 (OC20) Dataset and Community Challenges
L. Chanussot
Abhishek Das
Siddharth Goyal
Thibaut Lavril
Muhammed Shuaibi
...
Brandon M. Wood
Junwoong Yoon
Devi Parikh
C. L. Zitnick
Zachary W. Ulissi
207
370
0
20 Oct 2020
1