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Deep Learning and Knowledge-Based Methods for Computer Aided Molecular
  Design -- Toward a Unified Approach: State-of-the-Art and Future Directions
v1v2 (latest)

Deep Learning and Knowledge-Based Methods for Computer Aided Molecular Design -- Toward a Unified Approach: State-of-the-Art and Future Directions

18 May 2020
Abdulelah S. Alshehri
R. Gani
Fengqi You
    AI4CE
ArXiv (abs)PDFHTML

Papers citing "Deep Learning and Knowledge-Based Methods for Computer Aided Molecular Design -- Toward a Unified Approach: State-of-the-Art and Future Directions"

7 / 7 papers shown
Generative AI and Process Systems Engineering: The Next Frontier
Generative AI and Process Systems Engineering: The Next Frontier
Benjamin Decardi-Nelson
Abdulelah S. Alshehri
Akshay Ajagekar
Fengqi You
AI4CELLMAG
406
55
0
15 Feb 2024
Mixed-Integer Optimisation of Graph Neural Networks for Computer-Aided
  Molecular Design
Mixed-Integer Optimisation of Graph Neural Networks for Computer-Aided Molecular DesignComputers and Chemical Engineering (Comput. Chem. Eng.), 2023
Tom McDonald
Calvin Tsay
Artur M. Schweidtmann
Neil Yorke-Smith
350
26
0
02 Dec 2023
Combining Multi-Fidelity Modelling and Asynchronous Batch Bayesian
  Optimization
Combining Multi-Fidelity Modelling and Asynchronous Batch Bayesian OptimizationComputers and Chemical Engineering (CCE), 2022
Jose Pablo Folch
Robert M. Lee
B. Shafei
David Walz
Calvin Tsay
Mark van der Wilk
Ruth Misener
338
35
0
11 Nov 2022
Computer-Aided Multi-Objective Optimization in Small Molecule Discovery
Computer-Aided Multi-Objective Optimization in Small Molecule DiscoveryPatterns (Patterns), 2022
Jenna C. Fromer
Connor W. Coley
258
104
0
13 Oct 2022
MolGenSurvey: A Systematic Survey in Machine Learning Models for
  Molecule Design
MolGenSurvey: A Systematic Survey in Machine Learning Models for Molecule Design
Yuanqi Du
Tianfan Fu
Jimeng Sun
Shengchao Liu
AI4CE
499
99
0
28 Mar 2022
Molecule Generation for Drug Design: a Graph Learning Perspective
Molecule Generation for Drug Design: a Graph Learning PerspectiveFundamental Research (FR), 2022
Nianzu Yang
Huaijin Wu
Xiaoyong Pan
Ye Yuan
Junchi Yan
458
36
0
18 Feb 2022
Graphical Gaussian Process Regression Model for Aqueous Solvation Free
  Energy Prediction of Organic Molecules in Redox Flow Battery
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
121
11
0
15 Jun 2021
1
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