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Alchemy: A Quantum Chemistry Dataset for Benchmarking AI Models

Alchemy: A Quantum Chemistry Dataset for Benchmarking AI Models

22 June 2019
Guangyong Chen
Pengfei Chen
Chang-Yu Hsieh
Chee-Kong Lee
B. Liao
Renjie Liao
Weiwen Liu
J. Qiu
Qiming Sun
Jie Tang
R. Zemel
Shengyu Zhang
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Papers citing "Alchemy: A Quantum Chemistry Dataset for Benchmarking AI Models"

14 / 14 papers shown
Title
On the Theoretical Expressive Power and the Design Space of Higher-Order
  Graph Transformers
On the Theoretical Expressive Power and the Design Space of Higher-Order Graph Transformers
Cai Zhou
Rose Yu
Yusu Wang
39
7
0
04 Apr 2024
Equivariant Polynomials for Graph Neural Networks
Equivariant Polynomials for Graph Neural Networks
Omri Puny
Derek Lim
B. Kiani
Haggai Maron
Y. Lipman
28
31
0
22 Feb 2023
Does GNN Pretraining Help Molecular Representation?
Does GNN Pretraining Help Molecular Representation?
Ruoxi Sun
Hanjun Dai
Adams Wei Yu
SSL
AI4CE
GNN
6
70
0
13 Jul 2022
SpeqNets: Sparsity-aware Permutation-equivariant Graph Networks
SpeqNets: Sparsity-aware Permutation-equivariant Graph Networks
Christopher Morris
Gaurav Rattan
Sandra Kiefer
Siamak Ravanbakhsh
50
40
0
25 Mar 2022
Sign and Basis Invariant Networks for Spectral Graph Representation
  Learning
Sign and Basis Invariant Networks for Spectral Graph Representation Learning
Derek Lim
Joshua Robinson
Lingxiao Zhao
Tess E. Smidt
S. Sra
Haggai Maron
Stefanie Jegelka
49
141
0
25 Feb 2022
SPA-GCN: Efficient and Flexible GCN Accelerator with an Application for
  Graph Similarity Computation
SPA-GCN: Efficient and Flexible GCN Accelerator with an Application for Graph Similarity Computation
Atefeh Sohrabizadeh
Yuze Chi
Jason Cong
GNN
29
1
0
10 Nov 2021
Reconstruction for Powerful Graph Representations
Reconstruction for Powerful Graph Representations
Leonardo Cotta
Christopher Morris
Bruno Ribeiro
AI4CE
130
78
0
01 Oct 2021
Graph2Graph Learning with Conditional Autoregressive Models
Graph2Graph Learning with Conditional Autoregressive Models
Guan Wang
F. Lauze
Aasa Feragen
CML
GNN
AI4CE
30
2
0
06 Jun 2021
ForceNet: A Graph Neural Network for Large-Scale Quantum Calculations
ForceNet: A Graph Neural Network for Large-Scale Quantum Calculations
Weihua Hu
Muhammed Shuaibi
Abhishek Das
Siddharth Goyal
Anuroop Sriram
J. Leskovec
Devi Parikh
C. L. Zitnick
GNN
AI4CE
44
67
0
02 Mar 2021
Molecule Attention Transformer
Molecule Attention Transformer
Lukasz Maziarka
Tomasz Danel
Slawomir Mucha
Krzysztof Rataj
Jacek Tabor
Stanislaw Jastrzebski
13
167
0
19 Feb 2020
A Comprehensive Survey on Graph Neural Networks
A Comprehensive Survey on Graph Neural Networks
Zonghan Wu
Shirui Pan
Fengwen Chen
Guodong Long
Chengqi Zhang
Philip S. Yu
FaML
GNN
AI4TS
AI4CE
159
8,356
0
03 Jan 2019
Representation Learning on Graphs with Jumping Knowledge Networks
Representation Learning on Graphs with Jumping Knowledge Networks
Keyulu Xu
Chengtao Li
Yonglong Tian
Tomohiro Sonobe
Ken-ichi Kawarabayashi
Stefanie Jegelka
GNN
267
1,945
0
09 Jun 2018
Junction Tree Variational Autoencoder for Molecular Graph Generation
Junction Tree Variational Autoencoder for Molecular Graph Generation
Wengong Jin
Regina Barzilay
Tommi Jaakkola
224
1,338
0
12 Feb 2018
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