MoFlow: an invertible flow model for generating molecular graphs
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Updated
Mar 14, 2023 - Python
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molecular-graphs
Here are 6 public repositories matching this topic...
Triplet Graph Transformer
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Updated
Jun 11, 2024 - Python
A collection of deep reinforcement learning-based & GFlowNet drug molecule generators focused on generation of molecules using Graphs/SELFIES guided by modern retrosynthesis tools to increase synthetic accessibility of de-novo designed drugs.
reinforcement-learning
deep-learning
transformer
generative-model
rnn
drug-discovery
multi-objective-optimization
smiles
selfies
molecular-graphs
synthesizability
gflownet
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Updated
Dec 11, 2022 - Python
BigSMARTS Query Language and Polymer Substructure Search
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Feb 25, 2024
Python implementation of the supervised graph prediction method proposed in http://arxiv.org/abs/2202.03813 for solving the metabolite identification problem.
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Mar 25, 2022 - Python
GraphSPNs: Sum-Product Networks Benefit From Canonical Orderings
deep-learning
graphs
symmetry
sum-product-networks
molecule-generation
molecular-graphs
probabilistic-circuits
tractable-queries
tractable-inference
permutation-invariance
exchangeability
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Updated
Aug 12, 2024 - Python
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