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Quantum Chemistry Regression
Quantum Chemistry Regression
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Showing 1–4 of 4 papers
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Date
Tasks
Status
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BonDNet: a graph neural network for the prediction of bond dissociation energies for charged molecules
Dec 8, 2020
Graph Neural Network
Quantum Chemistry Regression
Code
Code Available
1
Approximate Equivariance SO(3) Needlet Convolution
Jun 17, 2022
Quantum Chemistry Regression
—
Unverified
0
Utilizing Edge Features in Graph Neural Networks via Variational Information Maximization
Jun 13, 2019
Drug Discovery
Quantum Chemistry Regression
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Unverified
0
MolOpt: Autonomous Molecular Geometry Optimization using Multi-Agent Reinforcement Learning
Aug 24, 2023
3D geometry
Computational chemistry
Code
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0
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