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MOFSimplify: Machine Learning Models with Extracted Stability Data of
  Three Thousand Metal-Organic Frameworks

MOFSimplify: Machine Learning Models with Extracted Stability Data of Three Thousand Metal-Organic Frameworks

16 September 2021
Aditya Nandy
Gianmarco G. Terrones
N. Arunachalam
Chenru Duan
D. Kastner
Heather J. Kulik
    AI4CE
ArXiv (abs)PDFHTML

Papers citing "MOFSimplify: Machine Learning Models with Extracted Stability Data of Three Thousand Metal-Organic Frameworks"

11 / 11 papers shown
The Rise of Generative AI for Metal-Organic Framework Design and Synthesis
The Rise of Generative AI for Metal-Organic Framework Design and Synthesis
Chenru Duan
Aditya Nandy
Shyam Chand Pal
Xin Yang
Wenhao Gao
...
Shijing Sun
Alán Aspuru-Guzik
Seyed Mohamad Moosavi
Robert Wexler
Zhiling Zheng
AI4CE
142
4
0
15 Aug 2025
SciToolAgent: A Knowledge Graph-Driven Scientific Agent for Multi-Tool Integration
SciToolAgent: A Knowledge Graph-Driven Scientific Agent for Multi-Tool IntegrationNature Computational Science (Nat. Comput. Sci.), 2025
Keyan Ding
Yuhao Wang
Junjie Huang
Yuchen Yang
Qiang Zhang
H. Chen
LLMAGLM&Ro
168
31
0
27 Jul 2025
Building-Block Aware Generative Modeling for 3D Crystals of Metal Organic Frameworks
Building-Block Aware Generative Modeling for 3D Crystals of Metal Organic Frameworks
Chenru Duan
Aditya Nandy
Sizhan Liu
Yuanqi Du
Liu He
Yi Qu
Haojun Jia
Jin-Hu Dou
AI4CE
429
2
0
13 May 2025
Automated Review Generation Method Based on Large Language Models
Automated Review Generation Method Based on Large Language ModelsNational Science Review (NSR), 2024
Shican Wu
Xiao Ma
Dehui Luo
Lulu Li
Xiangcheng Shi
...
Ran Luo
Chunlei Pei
Zhijian Zhao
Zhi-Jian Zhao
Jinlong Gong
599
14
0
30 Jul 2024
Image and Data Mining in Reticular Chemistry Using GPT-4V
Image and Data Mining in Reticular Chemistry Using GPT-4VDigital Discovery (DD), 2023
Zhiling Zheng
Zhiguo He
Omar Khattab
Nakul Rampal
Matei A. Zaharia
C. Borgs
J. Chayes
O. Yaghi
181
2
0
09 Dec 2023
CarbNN: A Novel Active Transfer Learning Neural Network To Build De Novo
  Metal Organic Frameworks (MOFs) for Carbon Capture
CarbNN: A Novel Active Transfer Learning Neural Network To Build De Novo Metal Organic Frameworks (MOFs) for Carbon Capture
Neel Redkar
AI4CE
73
4
0
09 Nov 2023
MOFDiff: Coarse-grained Diffusion for Metal-Organic Framework Design
MOFDiff: Coarse-grained Diffusion for Metal-Organic Framework DesignInternational Conference on Learning Representations (ICLR), 2023
Xiang Fu
Jia Zhang
Andrew S. Rosen
Tommi Jaakkola
Jake A. Smith
DiffM
298
22
0
16 Oct 2023
Rapid Design of Top-Performing Metal-Organic Frameworks with Qualitative
  Representations of Building Blocks
Rapid Design of Top-Performing Metal-Organic Frameworks with Qualitative Representations of Building Blocksnpj Computational Materials (npj Comput Mater), 2023
Yigitcan Comlek
T. D. Pham
R. Snurr
Wei Chen
AI4CE
125
26
0
17 Feb 2023
A Database of Ultrastable MOFs Reassembled from Stable Fragments with
  Machine Learning Models
A Database of Ultrastable MOFs Reassembled from Stable Fragments with Machine Learning ModelsSocial Science Research Network (SSRN), 2022
Aditya Nandy
Shuwen Yue
Changhwan Oh
Chenru Duan
Gianmarco G. Terrones
Yongchul-Grego Chung
Heather J. Kulik
AI4CE
116
60
0
25 Oct 2022
Building Open Knowledge Graph for Metal-Organic Frameworks (MOF-KG):
  Challenges and Case Studies
Building Open Knowledge Graph for Metal-Organic Frameworks (MOF-KG): Challenges and Case Studies
Yuan‐Yuan An
Jane Greenberg
Xintong Zhao
Xiaohua Hu
Scott J. Mcclellan
...
Kyle Langlois
Jacob Furst
Diego A. Gómez-Gualdrón
Fernando Fajardo-Rojas
Katherine Ardila
AI4CE
308
7
0
10 Jul 2022
Audacity of huge: overcoming challenges of data scarcity and data
  quality for machine learning in computational materials discovery
Audacity of huge: overcoming challenges of data scarcity and data quality for machine learning in computational materials discoveryCurrent Opinion in Chemical Engineering (Curr Opin Chem Eng), 2021
Aditya Nandy
Chenru Duan
Heather J. Kulik
AI4CE
262
63
0
02 Nov 2021
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