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SMILES-X v1.0

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@GLambard GLambard released this 24 Oct 07:22
· 5 commits to master since this release
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SMILES-X is an autonomous pipeline that finds the best neural architectures to predict a physicochemical property from molecular SMILES only (see OpenSMILES). No human-engineered descriptors are needed. The SMILES-X has been specially designed for small datasets (from a few hundred to a few thousands of samples).