ChemTSv2: Democratizing Functional Molecular Design Using de novo Molecule Generator

03 February 2023, Version 2
This content is a preprint and has not undergone peer review at the time of posting.


Designing functional molecules is the prerogative of experts who have advanced knowledge and experience in their fields. To democratize automatic molecular design for both experts and non-experts, we introduce a generic open-sourced framework, ChemTSv2, to design molecules based on a de novo molecule generator equipped with an easy-to-use interface. Besides, ChemTSv2 can easily be integrated with various simulation packages, such as Gaussian 16 package, and supports a massively parallel exploration that accelerates molecular designs. We exhibit the potential of molecular design with ChemTSv2, including previous work, such as chromophores, fluorophores, drugs, and so forth. ChemTSv2 contributes to democratizing inverse molecule design in various disciplines relevant to chemistry.


de novo molecule generation
parallel computing
materials design
drug design
python package


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