Topic: molecular-graphs Goto Github
Some thing interesting about molecular-graphs
Some thing interesting about molecular-graphs
molecular-graphs,MoFlow: an invertible flow model for generating molecular graphs
User: calvin-zcx
molecular-graphs,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.
User: jcathalina
molecular-graphs,Python implementation of the supervised graph prediction method proposed in http://arxiv.org/abs/2202.03813 for solving the metabolite identification problem.
User: lmotte
molecular-graphs,GraphSPNs: Sum-Product Networks Benefit From Canonical Orderings
User: mlnpapez
Home Page: https://openreview.net/forum?id=NKdl7FHlFK
molecular-graphs,BigSMARTS Query Language and Polymer Substructure Search
User: olsenlabmit
Home Page: https://doi.org/10.5281/zenodo.10702689
molecular-graphs,Triplet Graph Transformer
User: shamim-hussain
molecular-graphs,Convert an xyz file into a molecular graph and create a 3D visualisation of the graph.
User: zotko
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