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ATOM3D: Tasks On Molecules in Three Dimensions

ATOM3D: Tasks On Molecules in Three Dimensions

7 December 2020
Raphael J. L. Townshend
M. Vögele
Patricia Suriana
Alexander Derry
Alexander Powers
Yianni Laloudakis
S. Balachandar
Bowen Jing
Brandon M. Anderson
Stephan Eismann
Risi Kondor
Russ Altman
R. Dror
    AI4CE
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Papers citing "ATOM3D: Tasks On Molecules in Three Dimensions"

15 / 15 papers shown
Title
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
43
12
0
19 Jun 2024
Kermut: Composite kernel regression for protein variant effects
Kermut: Composite kernel regression for protein variant effects
Peter Mørch Groth
Mads Herbert Kerrn
Lars Olsen
Jesper Salomon
Wouter Boomsma
39
2
0
09 Apr 2024
A Survey of Geometric Graph Neural Networks: Data Structures, Models and Applications
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
AtomSurf : Surface Representation for Learning on Protein Structures
AtomSurf : Surface Representation for Learning on Protein Structures
Vincent Mallet
Souhaib Attaiki
M. Ovsjanikov
39
3
0
28 Sep 2023
Generalist Equivariant Transformer Towards 3D Molecular Interaction
  Learning
Generalist Equivariant Transformer Towards 3D Molecular Interaction Learning
Xiangzhe Kong
Wen-bing Huang
Yang Liu
22
13
0
02 Jun 2023
3D Molecular Geometry Analysis with 2D Graphs
3D Molecular Geometry Analysis with 2D Graphs
Zhao Xu
Yaochen Xie
Youzhi Luo
Xuan Zhang
Xinyi Xu
Meng Liu
Kaleb Dickerson
Cheng Deng
Maho Nakata
Shuiwang Ji
19
1
0
01 May 2023
AirfRANS: High Fidelity Computational Fluid Dynamics Dataset for
  Approximating Reynolds-Averaged Navier-Stokes Solutions
AirfRANS: High Fidelity Computational Fluid Dynamics Dataset for Approximating Reynolds-Averaged Navier-Stokes Solutions
F. Bonnet
Jocelyn Ahmed Mazari
Paola Cinnella
Patrick Gallinari
AI4CE
27
54
0
15 Dec 2022
Integration of Pre-trained Protein Language Models into Geometric Deep
  Learning Networks
Integration of Pre-trained Protein Language Models into Geometric Deep Learning Networks
Fang Wu
Yujun Tao
Dragomir R. Radev
Jinbo Xu
Stan Z. Li
AI4CE
30
32
0
07 Dec 2022
DiffBP: Generative Diffusion of 3D Molecules for Target Protein Binding
DiffBP: Generative Diffusion of 3D Molecules for Target Protein Binding
Haitao Lin
Yufei Huang
Odin Zhang
Siqi Ma
Meng Liu
X. Li
Lirong Wu
Shuiwang Ji
Tingjun Hou
Stan Z. Li
DiffM
21
60
0
21 Nov 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
27
20
0
16 Jun 2022
An Empirical Study of Retrieval-enhanced Graph Neural Networks
An Empirical Study of Retrieval-enhanced Graph Neural Networks
Dingmin Wang
Shengchao Liu
Hanchen Wang
Bernardo Cuenca Grau
Linfeng Song
Jian Tang
Song Le
Qi Liu
13
0
0
01 Jun 2022
Contrastive Representation Learning for 3D Protein Structures
Contrastive Representation Learning for 3D Protein Structures
Pedro Hermosilla
Timo Ropinski
3DV
46
51
0
31 May 2022
Improving Molecular Representation Learning with Metric
  Learning-enhanced Optimal Transport
Improving Molecular Representation Learning with Metric Learning-enhanced Optimal Transport
Fang Wu
Nicolas Courty
Shuting Jin
Stan Z. Li
OOD
OT
18
8
0
13 Feb 2022
Molformer: Motif-based Transformer on 3D Heterogeneous Molecular Graphs
Molformer: Motif-based Transformer on 3D Heterogeneous Molecular Graphs
Fang Wu
Dragomir R. Radev
Huabin Xing
ViT
36
54
0
04 Oct 2021
MoleculeNet: A Benchmark for Molecular Machine Learning
MoleculeNet: A Benchmark for Molecular Machine Learning
Zhenqin Wu
Bharath Ramsundar
Evan N. Feinberg
Joseph Gomes
C. Geniesse
Aneesh S. Pappu
K. Leswing
Vijay S. Pande
OOD
172
1,778
0
02 Mar 2017
1