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Technical report: Improving the properties of molecules generated by LIMO
- Publication Year :
- 2024
-
Abstract
- This technical report investigates variants of the Latent Inceptionism on Molecules (LIMO) framework to improve the properties of generated molecules. We conduct ablative studies of molecular representation, decoder model, and surrogate model training scheme. The experiments suggest that an autogressive Transformer decoder with GroupSELFIES achieves the best average properties for the random generation task.<br />Comment: 9 pages, 2 figures
- Subjects :
- Computer Science - Machine Learning
Quantitative Biology - Biomolecules
Subjects
Details
- Database :
- arXiv
- Publication Type :
- Report
- Accession number :
- edsarx.2407.14968
- Document Type :
- Working Paper