Communities
Connect sessions
AI calendar
Organizations
Join Slack
Contact Sales
Search
Open menu
Home
Papers
1603.00856
Cited By
v1
v2
v3 (latest)
Molecular Graph Convolutions: Moving Beyond Fingerprints
2 March 2016
S. Kearnes
Kevin McCloskey
Marc Berndl
Vijay S. Pande
Patrick F. Riley
GNN
Re-assign community
ArXiv (abs)
PDF
HTML
Papers citing
"Molecular Graph Convolutions: Moving Beyond Fingerprints"
50 / 439 papers shown
Learning Gradient Fields for Molecular Conformation Generation
International Conference on Machine Learning (ICML), 2021
Chence Shi
Shitong Luo
Minkai Xu
Jian Tang
DiffM
AI4CE
413
238
0
09 May 2021
Accurate Prediction of Free Solvation Energy of Organic Molecules via Graph Attention Network and Message Passing Neural Network from Pairwise Atomistic Interactions
Ramin Ansari
Amirata Ghorbani
164
2
0
15 Apr 2021
Graph Unlearning
Conference on Computer and Communications Security (CCS), 2021
Min Chen
Zhikun Zhang
Tianhao Wang
Michael Backes
Mathias Humbert
Yang Zhang
MU
194
189
0
27 Mar 2021
Quantum Mechanics and Machine Learning Synergies: Graph Attention Neural Networks to Predict Chemical Reactivity
Journal of Chemical Information and Modeling (JCIM), 2021
Mohammadamin Tavakoli
Aaron Mood
David Van Vranken
Pierre Baldi
GNN
AI4CE
119
34
0
24 Mar 2021
Adversarial Graph Disentanglement
IEEE Transactions on Artificial Intelligence (IEEE TAI), 2021
Shuai Zheng
Zhenfeng Zhu
Zhizhe Liu
Shuiwang Ji
Yao Zhao
278
10
0
12 Mar 2021
Scaffold Embeddings: Learning the Structure Spanned by Chemical Fragments, Scaffolds and Compounds
Austin R. Clyde
A. Ramanathan
Rick L. Stevens
85
4
0
11 Mar 2021
Graph Neural Networks Inspired by Classical Iterative Algorithms
International Conference on Machine Learning (ICML), 2021
Yongyi Yang
T. Liu
Yangkun Wang
Jinjing Zhou
Quan Gan
Zhewei Wei
Zheng Zhang
Zengfeng Huang
David Wipf
296
90
0
10 Mar 2021
Molecular modeling with machine-learned universal potential functions
Ke Liu
Zekun Ni
Zhenyu Zhou
Suocheng Tan
Xun Zou
Haoming Xing
Xiangyan Sun
Qi Han
Junqiu Wu
Jie Fan
98
3
0
06 Mar 2021
GLAMOUR: Graph Learning over Macromolecule Representations
Somesh Mohapatra
Joyce An
Rafael Gómez-Bombarelli
AI4CE
145
2
0
03 Mar 2021
SeaPearl: A Constraint Programming Solver guided by Reinforcement Learning
Integration of AI and OR Techniques in Constraint Programming (CPAIOR), 2021
Félix Chalumeau
Ilan Coulon
Quentin Cappart
Louis-Martin Rousseau
153
24
0
18 Feb 2021
Artificial Intelligence based Autonomous Molecular Design for Medical Therapeutic: A Perspective
R. P. Joshi
Neeraj Kumar
152
3
0
10 Feb 2021
Equivariant message passing for the prediction of tensorial properties and molecular spectra
International Conference on Machine Learning (ICML), 2021
Kristof T. Schütt
Oliver T. Unke
M. Gastegger
352
664
0
05 Feb 2021
Interpretable discovery of new semiconductors with machine learning
Hitarth Choubisa
Petar Todorović
Joao M. Pina
D. Parmar
Ziliang Li
Oleksandr Voznyy
Isaac Tamblyn
E. Sciences
184
9
0
12 Jan 2021
Learn molecular representations from large-scale unlabeled molecules for drug discovery
Pengyong Li
Jun Wang
Yixuan Qiao
Hao Chen
Yihuan Yu
Xiaojun Yao
Peng Gao
Guotong Xie
Sen Song
GNN
114
36
0
21 Dec 2020
Graph Neural Networks: Taxonomy, Advances and Trends
ACM Transactions on Intelligent Systems and Technology (ACM TIST), 2020
Yu Zhou
Haixia Zheng
Xin Huang
Shufeng Hao
Dengao Li
Jumin Zhao
AI4TS
615
166
0
16 Dec 2020
Molecular machine learning with conformer ensembles
Simon Axelrod
Rafael Gómez-Bombarelli
AI4CE
196
59
0
15 Dec 2020
Movie Summarization via Sparse Graph Construction
AAAI Conference on Artificial Intelligence (AAAI), 2020
Pinelopi Papalampidi
Frank Keller
Mirella Lapata
280
35
0
14 Dec 2020
SB-MTL: Score-based Meta Transfer-Learning for Cross-Domain Few-Shot Learning
J. Cai
B. Cai
S. Shen
103
8
0
03 Dec 2020
Towards explainable message passing networks for predicting carbon dioxide adsorption in metal-organic frameworks
Ali Raza
Faaiq G. Waqar
Arni Sturluson
Cory M. Simon
Xiaoli Z. Fern
AI4CE
172
3
0
02 Dec 2020
Advanced Graph and Sequence Neural Networks for Molecular Property Prediction and Drug Discovery
Zhengyang Wang
Meng Liu
Youzhi Luo
Zhao Xu
Yaochen Xie
...
Lei Cai
Q. Qi
Zhuoning Yuan
Tianbao Yang
Shuiwang Ji
268
115
0
02 Dec 2020
Attention-Based Learning on Molecular Ensembles
Kangway V Chuang
Michael J. Keiser
125
8
0
25 Nov 2020
Making Graph Neural Networks Worth It for Low-Data Molecular Machine Learning
Aneesh S. Pappu
Brooks Paige
GNN
AI4CE
110
14
0
24 Nov 2020
Lipophilicity Prediction with Multitask Learning and Molecular Substructures Representation
N. Lukashina
Alisa Alenicheva
Elizaveta M. Vlasova
Artem Kondiukov
A. Khakimova
Emil Magerramov
Nikita Churikov
A. Shpilman
126
5
0
24 Nov 2020
Message Passing Networks for Molecules with Tetrahedral Chirality
L. Pattanaik
O. Ganea
Ian Coley
K. Jensen
W. Green
Connor W. Coley
GNN
233
26
0
24 Nov 2020
Comparison of Atom Representations in Graph Neural Networks for Molecular Property Prediction
IEEE International Joint Conference on Neural Network (IJCNN), 2020
Agnieszka Pocha
Tomasz Danel
Lukasz Maziarka
GNN
142
8
0
23 Nov 2020
On the equivalence of molecular graph convolution and molecular wave function with poor basis set
Neural Information Processing Systems (NeurIPS), 2020
Masashi Tsubaki
T. Mizoguchi
97
10
0
16 Nov 2020
Quantum deep field: data-driven wave function, electron density generation, and atomization energy prediction and extrapolation with machine learning
Physical Review Letters (PRL), 2020
Masashi Tsubaki
T. Mizoguchi
88
44
0
16 Nov 2020
Molecular Mechanics-Driven Graph Neural Network with Multiplex Graph for Molecular Structures
Shuo-feng Zhang
Yang Liu
Lei Xie
GNN
160
66
0
15 Nov 2020
Polymer Informatics: Current Status and Critical Next Steps
Lihua Chen
G. Pilania
Rohit Batra
T. D. Huan
Chiho Kim
Christopher Kuenneth
R. Ramprasad
AI4CE
170
216
0
01 Nov 2020
ChemBERTa: Large-Scale Self-Supervised Pretraining for Molecular Property Prediction
Seyone Chithrananda
Gabriel Grand
Bharath Ramsundar
AI4CE
457
579
0
19 Oct 2020
Predicting Chemical Properties using Self-Attention Multi-task Learning based on SMILES Representation
International Conference on Pattern Recognition (ICPR), 2020
Sangrak Lim
Yong Oh Lee
197
20
0
19 Oct 2020
Learning a Continuous Representation of 3D Molecular Structures with Deep Generative Models
Matthew Ragoza
Tomohide Masuda
D. Koes
DiffM
MedIm
302
35
0
17 Oct 2020
Machine Learning Force Fields
Oliver T. Unke
Stefan Chmiela
H. E. Sauceda
M. Gastegger
I. Poltavsky
Kristof T. Schütt
A. Tkatchenko
K. Müller
AI4CE
330
1,147
0
14 Oct 2020
Framework for Designing Filters of Spectral Graph Convolutional Neural Networks in the Context of Regularization Theory
Asif Salim
S. Sumitra
GNN
90
3
0
29 Sep 2020
Improving Graph Property Prediction with Generalized Readout Functions
Eric Alcaide
OOD
AI4CE
116
0
0
21 Sep 2020
Chemical Property Prediction Under Experimental Biases
Scientific Reports (Sci Rep), 2020
Yang Liu
H. Kashima
AI4CE
132
4
0
18 Sep 2020
Generate Novel Molecules With Target Properties Using Conditional Generative Models
Abhinav Sagar
173
0
0
15 Sep 2020
Scalar Coupling Constant Prediction Using Graph Embedding Local Attention Encoder
IEEE Access (IEEE Access), 2020
Caiqing Jian
Xinyu Cheng
Jian Zhang
Lihui Wang
80
2
0
07 Sep 2020
Graph Convolutional Neural Networks with Node Transition Probability-based Message Passing and DropNode Regularization
Expert systems with applications (ESWA), 2020
T. Do
Duc Minh Nguyen
Giannis Bekoulis
Adrian Munteanu
Nikos Deligiannis
190
45
0
28 Aug 2020
Augmenting Molecular Images with Vector Representations as a Featurization Technique for Drug Classification
IEEE International Conference on Acoustics, Speech, and Signal Processing (ICASSP), 2020
Daniel de Marchi
A. Budhiraja
103
2
0
09 Aug 2020
Coarse Graining Molecular Dynamics with Graph Neural Networks
B. Husic
N. Charron
Dominik Lemm
Jiang Wang
Adria Pérez
...
Yaoyi Chen
Simon Olsson
Gianni De Fabritiis
Frank Noé
C. Clementi
AI4CE
312
187
0
22 Jul 2020
OrbNet: Deep Learning for Quantum Chemistry Using Symmetry-Adapted Atomic-Orbital Features
Journal of Chemical Physics (JCP), 2020
Zhuoran Qiao
Matthew Welborn
Anima Anandkumar
F. Manby
Thomas F. Miller
AI4CE
389
241
0
15 Jul 2020
Intrinsic-Extrinsic Convolution and Pooling for Learning on 3D Protein Structures
Pedro Hermosilla
M. Schäfer
Matěj Lang
Gloria Fackelmann
Pere-Pau Vázquez
Barbora Kozlíková
M. Krone
Tobias Ritschel
Timo Ropinski
168
2
0
13 Jul 2020
Graph Neural Networks for the Prediction of Substrate-Specific Organic Reaction Conditions
Serim Ryou
Michael R. Maser
Alexander Cui
Travis J DeLano
Yisong Yue
S. Reisman
AI4CE
190
6
0
08 Jul 2020
Drug discovery with explainable artificial intelligence
José Jiménez-Luna
F. Grisoni
G. Schneider
372
726
0
01 Jul 2020
Enhancing the Association in Multi-Object Tracking via Neighbor Graph
Tianyi Liang
L. Lan
Zhigang Luo
VOT
272
19
0
01 Jul 2020
Graph Neural Network Based Coarse-Grained Mapping Prediction
Chemical Science (Chem. Sci.), 2020
Zhiheng Li
Siddharth Narayanan
M. Chakraborty
Heta A. Gandhi
Chenliang Xu
A. White
AI4CE
155
37
0
24 Jun 2020
HNHN: Hypergraph Networks with Hyperedge Neurons
Yihe Dong
W. Sawin
Yoshua Bengio
GNN
147
169
0
22 Jun 2020
Self-Supervised Graph Transformer on Large-Scale Molecular Data
Yu Rong
Yatao Bian
Qifeng Bai
Wei-yang Xie
Ying Wei
Wenbing Huang
Junzhou Huang
AI4CE
272
30
0
18 Jun 2020
Improved Conditional Flow Models for Molecule to Image Synthesis
Karren D. Yang
Samuel Goldman
Wengong Jin
Alex X. Lu
Regina Barzilay
Tommi Jaakkola
Caroline Uhler
MedIm
182
8
0
15 Jun 2020
Previous
1
2
3
4
5
6
7
8
9
Next
