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Prediction of Atomization Energy Using Graph Kernel and Active Learning
16 October 2018
Yu-Hang Tang
W. A. Jong
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Papers citing
"Prediction of Atomization Energy Using Graph Kernel and Active Learning"
10 / 10 papers shown
Evaluating Point-Prediction Uncertainties in Neural Networks for Drug Discovery
Y. Fan
Jonathan E. Allen
K. McLoughlin
Da Shi
B. Bennion
Xiaohua Zhang
F. Lightstone
125
0
0
31 Oct 2022
Efficient Chemical Space Exploration Using Active Learning Based on Marginalized Graph Kernel: an Application for Predicting the Thermodynamic Properties of Alkanes with Molecular Simulation
Yan Xiang
Yunhao Tang
Zheng Gong
Hongyi Liu
Liang Wu
Guang Lin
Huai Sun
AI4CE
86
0
0
01 Sep 2022
Graphical Gaussian Process Regression Model for Aqueous Solvation Free Energy Prediction of Organic Molecules in Redox Flow Battery
Peiyuan Gao
Xiu Yang
Yu Tang
Muqing Zheng
Amity Anderson
V. Murugesan
Aaron Hollas
Wei Wang
98
11
0
15 Jun 2021
Nonlinear Matrix Approximation with Radial Basis Function Components
E. Rebrova
Yu Tang
194
0
0
03 Jun 2021
Optimal Sampling Density for Nonparametric Regression
Danny Panknin
Klaus-Robert Muller
Shinichi Nakajima
146
2
0
25 May 2021
Detecting Label Noise via Leave-One-Out Cross-Validation
Yu-Hang Tang
Yuanran Zhu
W. A. Jong
180
3
0
21 Mar 2021
The Open Catalyst 2020 (OC20) Dataset and Community Challenges
ACS Catalysis (ACS Catal.), 2020
L. Chanussot
Abhishek Das
Siddharth Goyal
Thibaut Lavril
Muhammed Shuaibi
...
Brandon M. Wood
Junwoong Yoon
Devi Parikh
C. L. Zitnick
Zachary W. Ulissi
733
701
0
20 Oct 2020
ML4Chem: A Machine Learning Package for Chemistry and Materials Science
Muammar El Khatib
W. A. Jong
VLM
70
6
0
02 Mar 2020
A High-Throughput Solver for Marginalized Graph Kernels on GPU
IEEE International Parallel and Distributed Processing Symposium (IPDPS), 2019
Yu-Hang Tang
Oguz Selvitopi
Doru-Thom Popovici
A. Buluç
185
8
0
14 Oct 2019
Local Function Complexity for Active Learning via Mixture of Gaussian Processes
Danny Panknin
Stefan Chmiela
Klaus-Robert Muller
Shinichi Nakajima
843
0
0
27 Feb 2019
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