{"about":{"site":"https://codewithpapers.app","non_affiliation":"Code with Papers and Syntology are not affiliated with, endorsed by, or sponsored by Papers with Code, Meta, or the pwc-archive mirror.","licence":"CC BY-SA 4.0","licence_url":"https://creativecommons.org/licenses/by-sa/4.0/legalcode","attribution":"https://codewithpapers.app/attribution","modified":"archive material modified by Syntology; see the attribution page"},"url":"/paper/molecule-generation-and-optimization-for","title":"Molecule Generation and Optimization for Efficient Fragrance Creation","arxiv_id":"2402.12134","date":"2024-02-19","proceeding":null,"authors":["Bruno C. L. Rodrigues","Vinicius V. Santana","Sandris Murins","Idelfonso B. R. Nogueira"],"abstract":"This research introduces a Machine Learning-centric approach to replicate olfactory experiences, validated through experimental quantification of perfume perception. Key contributions encompass a hybrid model connecting perfume molecular structure to human olfactory perception. This model includes an AI-driven molecule generator (utilizing Graph and Generative Neural Networks), quantification and prediction of odor intensity, and refinery of optimal solvent and molecule combinations for desired fragrances. Additionally, a thermodynamic-based model establishes a link between olfactory perception and liquid-phase concentrations. The methodology employs Transfer Learning and selects the most suitable molecules based on vapor pressure and fragrance notes. Ultimately, a mathematical optimization problem is formulated to minimize discrepancies between new and target olfactory experiences. The methodology is validated by reproducing two distinct olfactory experiences using available experimental data.","url_abs":"https://arxiv.org/abs/2402.12134v1","url_pdf":"https://arxiv.org/pdf/2402.12134v1.pdf","source":{"archive":"pwc-archive (Hugging Face), CC BY-SA 4.0","snapshot":"2025-07-28","licence_url":"https://creativecommons.org/licenses/by-sa/4.0/legalcode","row_kind":"abstracts"},"code_links":[{"paper_slug":"molecule-generation-and-optimization-for","repo_url":"https://github.com/brunoclr/molgen_opt","is_official":1,"mentioned_in_paper":1,"mentioned_in_github":0,"framework":"none","reach":null}],"tasks":[{"task_slug":"transfer-learning","task_name":"Transfer Learning"}],"methods":[],"datasets_introduced":[],"methods_introduced":[],"results":[],"syntology":{"atlas_url":null,"mcp":null,"developers":"https://syntology.ai/developers"},"arxiv_metadata":null,"syntology_extracted_results":null}